DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

Authors:
 [1];  [1];  [1];  [1]
  1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1193084
Grant/Contract Number:  
FG02-12ER16362; SC0008688
Resource Type:
Published Article
Journal Name:
Chemical Reviews
Additional Journal Information:
Journal Name: Chemical Reviews Journal Volume: 115 Journal Issue: 12; Journal ID: ISSN 0009-2665
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Odoh, Samuel O., Cramer, Christopher J., Truhlar, Donald G., and Gagliardi, Laura. Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks. United States: N. p., 2015. Web. doi:10.1021/cr500551h.
Odoh, Samuel O., Cramer, Christopher J., Truhlar, Donald G., & Gagliardi, Laura. Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks. United States. https://doi.org/10.1021/cr500551h
Odoh, Samuel O., Cramer, Christopher J., Truhlar, Donald G., and Gagliardi, Laura. Wed . "Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks". United States. https://doi.org/10.1021/cr500551h.
@article{osti_1193084,
title = {Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks},
author = {Odoh, Samuel O. and Cramer, Christopher J. and Truhlar, Donald G. and Gagliardi, Laura},
abstractNote = {},
doi = {10.1021/cr500551h},
journal = {Chemical Reviews},
number = 12,
volume = 115,
place = {United States},
year = {Wed Apr 15 00:00:00 EDT 2015},
month = {Wed Apr 15 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/cr500551h

Citation Metrics:
Cited by: 209 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Stability and degradation mechanisms of metal–organic frameworks containing the Zr6O4(OH)4 secondary building unit
journal, January 2013

  • DeCoste, Jared B.; Peterson, Gregory W.; Jasuja, Himanshu
  • Journal of Materials Chemistry A, Vol. 1, Issue 18
  • DOI: 10.1039/c3ta10662d

Understanding Water Adsorption in Cu−BTC Metal−Organic Frameworks
journal, September 2008

  • Castillo, Juan Manuel; Vlugt, Thijs J. H.; Calero, Sofía
  • The Journal of Physical Chemistry C, Vol. 112, Issue 41
  • DOI: 10.1021/jp806363w

Interaction of Hydrogen with MOF-5
journal, October 2005

  • Bordiga, Silvia; Vitillo, Jenny G.; Ricchiardi, Gabriele
  • The Journal of Physical Chemistry B, Vol. 109, Issue 39
  • DOI: 10.1021/jp052611p

An Amine-Functionalized MIL-53 Metal−Organic Framework with Large Separation Power for CO 2 and CH 4
journal, May 2009

  • Couck, Sarah; Denayer, Joeri F. M.; Baron, Gino V.
  • Journal of the American Chemical Society, Vol. 131, Issue 18
  • DOI: 10.1021/ja900555r

Li-decorated metal organic framework 5: A route to achieving a suitable hydrogen storage medium
journal, December 2007

  • Blomqvist, A.; Araujo, C. M.; Srepusharawoot, P.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 51
  • DOI: 10.1073/pnas.0708603104

Fluorous Metal−Organic Frameworks for High-Density Gas Adsorption
journal, December 2007

  • Yang, Chi; Wang, Xiaoping; Omary, Mohammad A.
  • Journal of the American Chemical Society, Vol. 129, Issue 50
  • DOI: 10.1021/ja0775265

Semiempirical hybrid density functional with perturbative second-order correlation
journal, January 2006

  • Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 124, Issue 3
  • DOI: 10.1063/1.2148954

A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory
journal, November 2003

  • Hirata, So; Zhan, Chang-Guo; Aprà, Edoardo
  • The Journal of Physical Chemistry A, Vol. 107, Issue 47
  • DOI: 10.1021/jp035667x

Metal−Organic Frameworks with Functional Pores for Recognition of Small Molecules
journal, August 2010

  • Chen, Banglin; Xiang, Shengchang; Qian, Guodong
  • Accounts of Chemical Research, Vol. 43, Issue 8
  • DOI: 10.1021/ar100023y

Interplay of Metal Node and Amine Functionality in NH 2 -MIL-53: Modulating Breathing Behavior through Intra-framework Interactions
journal, August 2012

  • Serra-Crespo, Pablo; Gobechiya, Elena; Ramos-Fernandez, Enrique V.
  • Langmuir, Vol. 28, Issue 35
  • DOI: 10.1021/la302824j

Hydrogen physisorption in metal–organic frameworks: concepts and quantum chemical calculations
journal, May 2010


Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites
journal, March 2015


DREIDING: a generic force field for molecular simulations
journal, December 1990

  • Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A.
  • The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909
  • DOI: 10.1021/j100389a010

Theoretical assessment of the elastic constants and hydrogen storage capacity of some metal-organic framework materials
journal, August 2006

  • Samanta, Amit; Furuta, Terumi; Li, Ju
  • The Journal of Chemical Physics, Vol. 125, Issue 8
  • DOI: 10.1063/1.2337287

Exceptional Mechanical Stability of Highly Porous Zirconium Metal–Organic Framework UiO-66 and Its Important Implications
journal, March 2013

  • Wu, Hui; Yildirim, Taner; Zhou, Wei
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 6
  • DOI: 10.1021/jz4002345

Interaction of Various Gas Molecules with Paddle-Wheel-Type Open Metal Sites of Porous Coordination Polymers: Theoretical Investigation
journal, February 2014

  • Hijikata, Yuh; Sakaki, Shigeyoshi
  • Inorganic Chemistry, Vol. 53, Issue 5
  • DOI: 10.1021/ic402172v

Investigation of structure and dynamics of the hydrated metal–organic framework MIL-53(Cr) using first-principles molecular dynamics
journal, January 2013

  • Haigis, Volker; Coudert, François-Xavier; Vuilleumier, Rodolphe
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 43
  • DOI: 10.1039/c3cp53126k

Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites
journal, November 2009

  • Britt, D.; Furukawa, H.; Wang, B.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 49, p. 20637-20640
  • DOI: 10.1073/pnas.0909718106

Hydrogen storage in metal–organic frameworks
journal, January 2009

  • Murray, Leslie J.; Dincă, Mircea; Long, Jeffrey R.
  • Chemical Society Reviews, Vol. 38, Issue 5, p. 1294-1314
  • DOI: 10.1039/b802256a

Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8
journal, September 2013

  • Hegde, Vinay I.; Tan, Jin-Chong; Waghmare, Umesh V.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 20
  • DOI: 10.1021/jz4016734

Accurate description of van der Waals complexes by density functional theory including empirical corrections
journal, January 2004

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 25, Issue 12
  • DOI: 10.1002/jcc.20078

Electronic Effects of Linker Substitution on Lewis Acid Catalysis with Metal-Organic Frameworks
journal, April 2012

  • Vermoortele, Frederik; Vandichel, Matthias; Van de Voorde, Ben
  • Angewandte Chemie International Edition, Vol. 51, Issue 20
  • DOI: 10.1002/anie.201108565

TD-DFT benchmarks: A review
journal, April 2013

  • Laurent, Adèle D.; Jacquemin, Denis
  • International Journal of Quantum Chemistry, Vol. 113, Issue 17
  • DOI: 10.1002/qua.24438

Metal Alkoxide Functionalization in Metal−Organic Frameworks for Enhanced Ambient-Temperature Hydrogen Storage
journal, December 2010

  • Getman, Rachel B.; Miller, Jacob H.; Wang, Kenneth
  • The Journal of Physical Chemistry C, Vol. 115, Issue 5
  • DOI: 10.1021/jp1094068

Luminescent metal–organic frameworks
journal, January 2009

  • Allendorf, M. D.; Bauer, C. A.; Bhakta, R. K.
  • Chemical Society Reviews, Vol. 38, Issue 5
  • DOI: 10.1039/b802352m

Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies
journal, May 2011

  • Atta-Fynn, Raymond; Bylaska, Eric J.; Schenter, Gregory K.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 18
  • DOI: 10.1021/jp201043f

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53
journal, May 2013

  • Ghysels, An; Vanduyfhuys, Louis; Vandichel, Matthias
  • The Journal of Physical Chemistry C, Vol. 117, Issue 22
  • DOI: 10.1021/jp311601q

Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
journal, June 2012

  • Peverati, Roberto; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 7
  • DOI: 10.1021/ct3002656

Understanding the Preferential Adsorption of CO 2 over N 2 in a Flexible Metal–Organic Framework
journal, August 2011

  • Nijem, Nour; Thissen, Peter; Yao, Yanpeng
  • Journal of the American Chemical Society, Vol. 133, Issue 32
  • DOI: 10.1021/ja2051149

Deadwood in configuration spaces. II. Singles + doubles and singles + doubles + triples + quadruples spaces
journal, April 2002

  • Ivanic, Joseph; Ruedenberg, Klaus
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 107, Issue 4
  • DOI: 10.1007/s00214-002-0326-1

Luminescent Properties of Metal–Organic Framework MOF-5: Relativistic Time-Dependent Density Functional Theory Investigations
journal, November 2012

  • Ji, Min; Lan, Xin; Han, Zhenping
  • Inorganic Chemistry, Vol. 51, Issue 22
  • DOI: 10.1021/ic301771b

Luminescent Open Metal Sites within a Metal–Organic Framework for Sensing Small Molecules
journal, July 2007


Complexity behind CO 2 Capture on NH 2 -MIL-53(Al)
journal, April 2011

  • Stavitski, Eli; Pidko, Evgeny A.; Couck, Sarah
  • Langmuir, Vol. 27, Issue 7
  • DOI: 10.1021/la1045207

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg
journal, September 2012

  • Sillar, Kaido; Sauer, Joachim
  • Journal of the American Chemical Society, Vol. 134, Issue 44
  • DOI: 10.1021/ja307076t

Density Functional Theory
book, January 2011


Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules
journal, April 2013

  • Martin, Richard L.; Lin, Li-Chiang; Jariwala, Kuldeep
  • The Journal of Physical Chemistry C, Vol. 117, Issue 23
  • DOI: 10.1021/jp401920y

A Chromium Terephthalate-Based Solid with Unusually Large Pore Volumes and Surface Area
journal, September 2005

  • Ferey, G.; Mellot-Draznieks, C.; Serre, C.
  • Science, Vol. 309, Issue 5743, p. 2040-2042
  • DOI: 10.1126/science.1116275

A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals
journal, January 2013

  • Yu, Decai; Yazaydin, A. Ozgur; Lane, Joseph R.
  • Chemical Science, Vol. 4, Issue 9
  • DOI: 10.1039/c3sc51319j

Hydrogen Storage in a Prototypical Zeolitic Imidazolate Framework-8
journal, May 2007

  • Wu, Hui; Zhou, Wei; Yildirim, Taner
  • Journal of the American Chemical Society, Vol. 129, Issue 17
  • DOI: 10.1021/ja0691932

Engineering the Optical Response of the Titanium-MIL-125 Metal–Organic Framework through Ligand Functionalization
journal, July 2013

  • Hendon, Christopher H.; Tiana, Davide; Fontecave, Marc
  • Journal of the American Chemical Society, Vol. 135, Issue 30
  • DOI: 10.1021/ja405350u

Catalysis with Metal Nanoparticles Immobilized within the Pores of Metal–Organic Frameworks
journal, March 2014

  • Aijaz, Arshad; Xu, Qiang
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 8, p. 1400-1411
  • DOI: 10.1021/jz5004044

Very Large Breathing Effect in the First Nanoporous Chromium(III)-Based Solids MIL-53 or CrIII(OH)·{O2C−C6H4−CO2}·{HO2C−C6H4−CO2H}x·H2Oy
journal, November 2002

  • Serre, Christian; Millange, Franck; Thouvenot, Christelle
  • Journal of the American Chemical Society, Vol. 124, Issue 45, p. 13519-13526
  • DOI: 10.1021/ja0276974

Electronic and vibrational properties of a MOF-5 metal–organic framework: ZnO quantum dot behaviour
journal, January 2004

  • Bordiga, S.; Lamberti, C.; Ricchiardi, G.
  • Chem. Commun., Issue 20
  • DOI: 10.1039/B407246D

Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring
journal, May 2009

  • Torrisi, Antonio; Mellot-Draznieks, Caroline; Bell, Robert G.
  • The Journal of Chemical Physics, Vol. 130, Issue 19
  • DOI: 10.1063/1.3120909

Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg2(dobpdc)
journal, April 2012

  • McDonald, Thomas M.; Lee, Woo Ram; Mason, Jarad A.
  • Journal of the American Chemical Society, Vol. 134, Issue 16, p. 7056-7065
  • DOI: 10.1021/ja300034j

Large-scale screening of hypothetical metal–organic frameworks
journal, November 2011

  • Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon
  • Nature Chemistry, Vol. 4, Issue 2, p. 83-89
  • DOI: 10.1038/nchem.1192

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972


Effects of Water Vapor and Trace Gas Impurities in Flue Gas on CO 2 /N 2 Separation Using ZIF-68
journal, March 2014

  • Liu, Yang; Liu, Jing; Lin, Y. S.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 13
  • DOI: 10.1021/jp4113969

Screened Electrostatically Embedded Many-Body Method
journal, August 2011

  • Tempkin, Jeremy O. B.; Leverentz, Hannah R.; Wang, Bo
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 17
  • DOI: 10.1021/jz200893t

Performance of the Vienna ab initio simulation package (VASP) in chemical applications
journal, April 2003


Note on an Approximation Treatment for Many-Electron Systems
journal, October 1934


Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study
journal, December 2010

  • Sauri, Vicenta; Serrano-Andrés, Luis; Shahi, Abdul Rehaman Moughal
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 1
  • DOI: 10.1021/ct100478d

Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆
journal, June 2010

  • Averkiev, Boris B.; Zhao, Yan; Truhlar, Donald G.
  • Journal of Molecular Catalysis A: Chemical, Vol. 324, Issue 1-2
  • DOI: 10.1016/j.molcata.2010.03.016

Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks
journal, May 2008

  • Liu, Yun; Kabbour, Houria; Brown, Craig M.
  • Langmuir, Vol. 24, Issue 9
  • DOI: 10.1021/la703864a

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
journal, July 2011

  • Kuritz, Natalia; Stein, Tamar; Baer, Roi
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 8
  • DOI: 10.1021/ct2002804

Analyzing the frequency shift of physiadsorbed CO 2 in metal organic framework materials
journal, February 2012


Microporous Metal−Organic Frameworks Formed in a Stepwise Manner from Luminescent Building Blocks
journal, August 2006

  • Chandler, Brett D.; Cramb, David T.; Shimizu, George K. H.
  • Journal of the American Chemical Society, Vol. 128, Issue 32
  • DOI: 10.1021/ja060666e

Noble Gas Adsorption in Metal–Organic Frameworks Containing Open Metal Sites
journal, May 2014

  • Perry, John J.; Teich-McGoldrick, Stephanie L.; Meek, Scott T.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 22, p. 11685-11698
  • DOI: 10.1021/jp501495f

Effects of Functionalization, Catenation, and Variation of the Metal Oxide and Organic Linking Units on the Low-Pressure Hydrogen Adsorption Properties of Metal−Organic Frameworks
journal, February 2006

  • Rowsell, Jesse L. C.; Yaghi, Omar M.
  • Journal of the American Chemical Society, Vol. 128, Issue 4, p. 1304-1315
  • DOI: 10.1021/ja056639q

Properties of CO adsorbed in ZSM5 zeolite: Density functional theory study using the embedding scheme based on electron density partitioning
journal, September 2001

  • Wesołowski, T. A.; Goursot, A.; Weber, J.
  • The Journal of Chemical Physics, Vol. 115, Issue 10
  • DOI: 10.1063/1.1389275

Chemical accuracy for the van der Waals density functional
journal, December 2009

  • Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
  • Journal of Physics: Condensed Matter, Vol. 22, Issue 2
  • DOI: 10.1088/0953-8984/22/2/022201

Highly Porous and Stable Metal−Organic Frameworks: Structure Design and Sorption Properties
journal, February 2000

  • Eddaoudi, Mohamed; Li, Hailian; Yaghi, O. M.
  • Journal of the American Chemical Society, Vol. 122, Issue 7, p. 1391-1397
  • DOI: 10.1021/ja9933386

Quantitatively Probing the Al Distribution in Zeolites
journal, May 2014

  • Vjunov, Aleksei; Fulton, John L.; Huthwelker, Thomas
  • Journal of the American Chemical Society, Vol. 136, Issue 23
  • DOI: 10.1021/ja501361v

Reticular synthesis and the design of new materials
journal, June 2003

  • Yaghi, Omar M.; O'Keeffe, Michael; Ockwig, Nathan W.
  • Nature, Vol. 423, Issue 6941, p. 705-714
  • DOI: 10.1038/nature01650

Chiral Magnetic Metal-Organic Frameworks of Dimetal Subunits:  Magnetism Tuning by Mixed-Metal Compositions of the Solid Solutions
journal, September 2006

  • Zeng, Ming-Hua; Wang, Bo; Wang, Xin-Yi
  • Inorganic Chemistry, Vol. 45, Issue 18
  • DOI: 10.1021/ic060520g

A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation
journal, November 2013

  • Mullen, Ashley L.; Pham, Tony; Forrest, Katherine A.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400549q

Catalysis by metal–organic frameworks: fundamentals and opportunities
journal, January 2011

  • Ranocchiari, Marco; Bokhoven, Jeroen Anton van
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 14
  • DOI: 10.1039/c0cp02394a

New V IV -Based Metal–Organic Framework Having Framework Flexibility and High CO 2 Adsorption Capacity
journal, December 2012

  • Liu, Ying-Ya; Couck, Sarah; Vandichel, Matthias
  • Inorganic Chemistry, Vol. 52, Issue 1
  • DOI: 10.1021/ic301338a

Bimetallic-Organic Framework as a Zero-Leaching Catalyst in the Aerobic Oxidation of Cyclohexene
journal, October 2013


When metal organic frameworks turn into linear magnets
journal, March 2013


Li-modified metal–organic frameworks for CO 2 /CH 4 separation: a route to achieving high adsorption selectivity
journal, January 2010

  • Xu, Qing; Liu, Dahuan; Yang, Qingyuan
  • J. Mater. Chem., Vol. 20, Issue 4
  • DOI: 10.1039/B912407A

The generalized active space concept in multiconfigurational self-consistent field methods
journal, July 2011

  • Ma, Dongxia; Li Manni, Giovanni; Gagliardi, Laura
  • The Journal of Chemical Physics, Vol. 135, Issue 4
  • DOI: 10.1063/1.3611401

A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs
journal, July 2013


Metal–organic Frameworks: A tale of two entanglements
journal, February 2007

  • Yaghi, Omar M.
  • Nature Materials, Vol. 6, Issue 2, p. 92-93
  • DOI: 10.1038/nmat1824

Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture
journal, April 2011

  • Herm, Zoey R.; Swisher, Joseph A.; Smit, Berend
  • Journal of the American Chemical Society, Vol. 133, Issue 15
  • DOI: 10.1021/ja111411q

Enhanced Near-Infrared−Luminescence in an Erbium Tetrafluoroterephthalate Framework
journal, October 2006

  • Chen, Banglin; Yang, Yu; Zapata, Fatima
  • Inorganic Chemistry, Vol. 45, Issue 22
  • DOI: 10.1021/ic060568u

Establishing Microporosity in Open Metal−Organic Frameworks:  Gas Sorption Isotherms for Zn(BDC) (BDC = 1,4-Benzenedicarboxylate)
journal, August 1998

  • Li, Hailian; Eddaoudi, Mohamed; Groy, Thomas L.
  • Journal of the American Chemical Society, Vol. 120, Issue 33, p. 8571-8572
  • DOI: 10.1021/ja981669x

Stabilization of Scandium Terephthalate MOFs against Reversible Amorphization and Structural Phase Transition by Guest Uptake at Extreme Pressure
journal, June 2014

  • Graham, Alexander J.; Banu, Ana-Maria; Düren, Tina
  • Journal of the American Chemical Society, Vol. 136, Issue 24
  • DOI: 10.1021/ja411934f

Density Functional Methods for Fast Screening of Metal–Organic Frameworks for Hydrogen Storage
journal, February 2015

  • Fu, Jia; Liu, Yu; Tian, Yun
  • The Journal of Physical Chemistry C, Vol. 119, Issue 10
  • DOI: 10.1021/jp505963m

Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
journal, January 2006

  • Lochan, Rohini C.; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 12
  • DOI: 10.1039/b515409j

Interaction of methanol with the flexible metal-organic framework MIL-53(Fe) observed by inelastic neutron scattering
journal, December 2013


Can Metal–Organic Frameworks Attain New DOE Targets for On-Board Methane Storage by Increasing Methane Heat of Adsorption?
journal, August 2014

  • Lee, Seung-Joon; Bae, Youn-Sang
  • The Journal of Physical Chemistry C, Vol. 118, Issue 34
  • DOI: 10.1021/jp504983e

A Density Functional Theory Study of Hydrogen Adsorption in MOF-5
journal, September 2005

  • Mueller, Tim; Ceder, Gerbrand
  • The Journal of Physical Chemistry B, Vol. 109, Issue 38
  • DOI: 10.1021/jp051202q

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

Binding energies of hydrogen molecules to isoreticular metal-organic framework materials
journal, July 2005

  • Sagara, Tatsuhiko; Klassen, James; Ortony, Julia
  • The Journal of Chemical Physics, Vol. 123, Issue 1
  • DOI: 10.1063/1.1944730

Enhanced H2 Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions
journal, November 2008

  • Zhou, Wei; Wu, Hui; Yildirim, Taner
  • Journal of the American Chemical Society, Vol. 130, Issue 46, p. 15268-15269
  • DOI: 10.1021/ja807023q

Amine Scrubbing for CO2 Capture
journal, September 2009


A Polarizable and Transferable PHAST N 2 Potential for Use in Materials Simulation
journal, November 2013

  • Cioce, Christian R.; McLaughlin, Keith; Belof, Jonathan L.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400526a

Magnetic nanoporous coordination polymers
journal, January 2004

  • Maspoch, D.; Ruiz-Molina, D.; Veciana, J.
  • Journal of Materials Chemistry, Vol. 14, Issue 18
  • DOI: 10.1039/b407169g

Real-space grid implementation of the projector augmented wave method
journal, January 2005


Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations
journal, August 2005

  • Skoulidas, Anastasios I.; Sholl, David S.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 33
  • DOI: 10.1021/jp051771y

Storage and Separation of CO 2 and CH 4 in Silicalite, C 168 Schwarzite, and IRMOF-1:  A Comparative Study from Monte Carlo Simulation
journal, January 2007

  • Babarao, Ravichandar; Hu, Zhongqiao; Jiang, Jianwen
  • Langmuir, Vol. 23, Issue 2
  • DOI: 10.1021/la062289p

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013

  • Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano
  • International Journal of Quantum Chemistry, Vol. 114, Issue 1
  • DOI: 10.1002/qua.24521

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds
journal, April 2007

  • Friedrich, Joachim; Hanrath, Michael; Dolg, Michael
  • The Journal of Chemical Physics, Vol. 126, Issue 15
  • DOI: 10.1063/1.2721538

On Demand: The Singular rht Net, an Ideal Blueprint for the Construction of a Metal-Organic Framework (MOF) Platform
journal, September 2012

  • Eubank, Jarrod F.; Nouar, Farid; Luebke, Ryan
  • Angewandte Chemie International Edition, Vol. 51, Issue 40
  • DOI: 10.1002/anie.201201202

MOFs as catalysts: Activity, reusability and shape-selectivity of a Pd-containing MOF
journal, September 2007

  • Llabrés i Xamena, Françesc X.; Abad, Alberto; Corma, Avelino
  • Journal of Catalysis, Vol. 250, Issue 2, p. 294-298
  • DOI: 10.1016/j.jcat.2007.06.004

Applications of magnetic metal–organic framework composites
journal, January 2013

  • Ricco, Raffaele; Malfatti, Luca; Takahashi, Masahide
  • Journal of Materials Chemistry A, Vol. 1, Issue 42
  • DOI: 10.1039/c3ta13140h

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations
journal, January 2014

  • Kim, Jihan; Lin, Li-Chiang; Lee, Kyuho
  • The Journal of Physical Chemistry C, Vol. 118, Issue 5
  • DOI: 10.1021/jp412368m

3-D Lanthanide Metal-Organic Frameworks: Structure, Photoluminescence, and Magnetism
journal, February 2009

  • Black, Cory A.; Costa, José Sánchez; Fu, Wen Tian
  • Inorganic Chemistry, Vol. 48, Issue 3
  • DOI: 10.1021/ic8017826

Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks
journal, September 2011

  • Cohen, Seth M.
  • Chemical Reviews, Vol. 112, Issue 2, p. 970-1000
  • DOI: 10.1021/cr200179u

Higher-accuracy van der Waals density functional
journal, August 2010


Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources
journal, September 2009

  • Choi, Sunho; Drese, Jeffrey H.; Jones, Christopher W.
  • ChemSusChem, Vol. 2, Issue 9, p. 796-854
  • DOI: 10.1002/cssc.200900036

The effects of electronic polarization on water adsorption in metal-organic frameworks: H 2 O in MIL-53(Cr)
journal, August 2012

  • Cirera, Jordi; Sung, Jeffrey C.; Howland, Porter B.
  • The Journal of Chemical Physics, Vol. 137, Issue 5
  • DOI: 10.1063/1.4739254

Solvent-free synthesis of a microporous metal–organic framework
journal, January 2006

  • Pichon, Anne; Lazuen-Garay, Ana; James, Stuart L.
  • CrystEngComm, Vol. 8, Issue 3
  • DOI: 10.1039/b513750k

Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal–Organic Frameworks: Implications for CO 2 Adsorption and Separation
journal, September 2012

  • Yu, Kuang; Kiesling, Kalin; Schmidt, J. R.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 38
  • DOI: 10.1021/jp307894e

De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities
journal, September 2010

  • Farha, Omar K.; Özgür Yazaydın, A.; Eryazici, Ibrahim
  • Nature Chemistry, Vol. 2, Issue 11, p. 944-948
  • DOI: 10.1038/nchem.834

Different Adsorption Behaviors of Methane and Carbon Dioxide in the Isotypic Nanoporous Metal Terephthalates MIL-53 and MIL-47
journal, October 2005

  • Bourrelly, Sandrine; Llewellyn, Philip L.; Serre, Christian
  • Journal of the American Chemical Society, Vol. 127, Issue 39
  • DOI: 10.1021/ja054668v

Adsorption of CO2 and CH4 on a magnesium-based metal organic framework
journal, January 2011


Inhomogeneous Electron Gas
journal, November 1964


Optimized Slater-type basis sets for the elements 1-118
journal, May 2003

  • Van Lenthe, E.; Baerends, E. J.
  • Journal of Computational Chemistry, Vol. 24, Issue 9
  • DOI: 10.1002/jcc.10255

A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation
journal, October 2014

  • Beyzavi, M. Hassan; Klet, Rachel C.; Tussupbayev, Samat
  • Journal of the American Chemical Society, Vol. 136, Issue 45, p. 15861-15864
  • DOI: 10.1021/ja508626n

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
journal, February 2012

  • Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
  • DOI: 10.1021/ct200866d

Functionalized MOFs for Enhanced CO 2 Capture
journal, July 2010

  • Torrisi, Antonio; Bell, Robert G.; Mellot-Draznieks, Caroline
  • Crystal Growth & Design, Vol. 10, Issue 7
  • DOI: 10.1021/cg100646e

A DFT study of IRMOF-3 catalysed Knoevenagel condensation
journal, January 2011

  • Cortese, Remedios; Duca, Dario
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 35
  • DOI: 10.1039/c1cp21301f

Interpenetration of Metal Organic Frameworks for Carbon Dioxide Capture and Hydrogen Purification: Good or Bad?
journal, December 2012

  • Han, Sang Soo; Jung, Dong-Hyun; Heo, Jiyoung
  • The Journal of Physical Chemistry C, Vol. 117, Issue 1
  • DOI: 10.1021/jp308751x

Reversible Structural Transition in MIL-53 with Large Temperature Hysteresis
journal, September 2008

  • Liu, Yun; Her, Jae-Hyuk; Dailly, Anne
  • Journal of the American Chemical Society, Vol. 130, Issue 35
  • DOI: 10.1021/ja803669w

A Luminescent Microporous Metal-Organic Framework for the Fast and Reversible Detection of High Explosives
journal, January 2009

  • Lan, Anjian; Li, Kunhao; Wu, Haohan
  • Angewandte Chemie International Edition, Vol. 48, Issue 13, p. 2334-2338
  • DOI: 10.1002/anie.200804853

Corrections and Clarifications
journal, November 2005


Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Spectroscopic Methods in Mineralogy and Material Sciences
book, December 2014

  • Henderson, Grant; Neuville, Daniel; Downs, Robert
  • Reviews in Mineralogy and Geochemistry
  • DOI: 10.1515/9781614517863

Adsorption of Propane and Propylene on CuBTC Metal–Organic Framework: Combined Theoretical and Experimental Investigation
journal, May 2013

  • Rubeš, Miroslav; Wiersum, Andrew D.; Llewellyn, Philip L.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 21
  • DOI: 10.1021/jp401600v

Design and synthesis of an exceptionally stable and highly porous metal-organic framework
journal, November 1999

  • Li, Hailian; Eddaoudi, Mohamed; M., O'Keeffe
  • Nature, Vol. 402, Issue 6759, p. 276-279
  • DOI: 10.1038/46248

Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method
journal, October 2014

  • Nakata, Hiroya; Schmidt, Michael W.; Fedorov, Dmitri G.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 41
  • DOI: 10.1021/jp507726m

High H2 Adsorption in a Microporous Metal-Organic Framework with Open Metal Sites
journal, July 2005

  • Chen, Banglin; Ockwig, Nathan W.; Millward, Andrew R.
  • Angewandte Chemie International Edition, Vol. 44, Issue 30, p. 4745-4749
  • DOI: 10.1002/anie.200462787

Understanding the Anomalous Alkane Selectivity of ZIF-7 in the Separation of Light Alkane/Alkene Mixtures
journal, July 2011

  • van den Bergh, Johan; Gücüyener, Canan; Pidko, Evgeny A.
  • Chemistry - A European Journal, Vol. 17, Issue 32
  • DOI: 10.1002/chem.201100958

An Efficient synthesis of Weinreb amides and ketones via palladium nanoparticles on ZIF-8 catalysed carbonylative coupling
journal, January 2014

  • Thanh Dang, Tuan; Chen, Anqi; Majeed Seayad, Abdul
  • RSC Adv., Vol. 4, Issue 57
  • DOI: 10.1039/C4RA04614E

Prediction of the Conditions for Breathing of Metal Organic Framework Materials Using a Combination of X-ray Powder Diffraction, Microcalorimetry, and Molecular Simulation
journal, September 2008

  • Llewellyn, Philip L.; Maurin, Guillaume; Devic, Thomas
  • Journal of the American Chemical Society, Vol. 130, Issue 38
  • DOI: 10.1021/ja803899q

Origins of CH 4 /CO 2 Adsorption Selectivity in Zeolitic Imidazolate Frameworks: A van der Waals Density Functional Study
journal, July 2013

  • Ray, Keith G.; Olmsted, David L.; Houndonougbo, Yao
  • The Journal of Physical Chemistry C, Vol. 117, Issue 28
  • DOI: 10.1021/jp404251m

A Luminescent Mixed-Lanthanide Metal–Organic Framework Thermometer
journal, February 2012

  • Cui, Yuanjing; Xu, Hui; Yue, Yanfeng
  • Journal of the American Chemical Society, Vol. 134, Issue 9
  • DOI: 10.1021/ja2108036

Thermodynamic Methods and Models to Study Flexible Metal-Organic Frameworks
journal, January 2011

  • Coudert, François-Xavier; Boutin, Anne; Jeffroy, Marie
  • ChemPhysChem, Vol. 12, Issue 2
  • DOI: 10.1002/cphc.201000590

Metal-Organic Framework MIL-101 for High-Resolution Gas-Chromatographic Separation of Xylene Isomers and Ethylbenzene
journal, January 2010

  • Gu, Zhi-Yuan; Yan, Xiu-Ping
  • Angewandte Chemie International Edition, Vol. 49, Issue 8
  • DOI: 10.1002/anie.200906560

Metal-Organic Frameworks as Selective or Chiral Oxidation Catalysts
journal, January 2014


Modelling of hydrogen adsorption in the metal organic framework MOF5
journal, October 2005


Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration
journal, January 2011

  • Yang, Qingyuan; Wiersum, Andrew D.; Llewellyn, Philip L.
  • Chemical Communications, Vol. 47, Issue 34
  • DOI: 10.1039/c1cc13543k

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Diffusion of Small Molecules in Metal Organic Framework Materials
journal, January 2013


Control of Metal–Organic Framework Crystal Topology by Ligand Functionalization: Functionalized HKUST-1 Derivatives
journal, October 2014

  • Cai, Yang; Kulkarni, Ambarish R.; Huang, You-Gui
  • Crystal Growth & Design, Vol. 14, Issue 11
  • DOI: 10.1021/cg501285q

Predicting the impact of functionalized ligands on CO2 adsorption in MOFs: A combined DFT and Grand Canonical Monte Carlo study
journal, March 2013


Gas Membrane Selectivity Enabled by Zeolitic Imidazolate Framework Electrostatics
journal, June 2014

  • Ray, Keith G.; Olmsted, David L.; Burton, Jessica M. R.
  • Chemistry of Materials, Vol. 26, Issue 13
  • DOI: 10.1021/cm5015477

Modification of the Mg/DOBDC MOF with Amines to Enhance CO 2 Adsorption from Ultradilute Gases
journal, April 2012

  • Choi, Sunho; Watanabe, Taku; Bae, Tae-Hyun
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 9
  • DOI: 10.1021/jz300328j

Flexible metal–organic frameworks
journal, January 2014

  • Schneemann, A.; Bon, V.; Schwedler, I.
  • Chem. Soc. Rev., Vol. 43, Issue 16
  • DOI: 10.1039/C4CS00101J

Heats of Adsorption of CO and CO 2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)
journal, October 2011

  • Valenzano, Loredana; Civalleri, Bartolomeo; Sillar, Kaido
  • The Journal of Physical Chemistry C, Vol. 115, Issue 44
  • DOI: 10.1021/jp205869k

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
journal, April 2011

  • Valenzano, Loredana; Civalleri, Bartolomeo; Chavan, Sachin
  • Chemistry of Materials, Vol. 23, Issue 7, p. 1700-1718
  • DOI: 10.1021/cm1022882

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework
journal, January 2006

  • Dietzel, Pascal D. C.; Panella, Barbara; Hirscher, Michael
  • Chemical Communications, Issue 9
  • DOI: 10.1039/b515434k

Can Metal–Organic Framework Separate 1-Butene from Butene Isomers?
journal, January 2014

  • Kim, Heejin; Jung, Yousung
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 3
  • DOI: 10.1021/jz402734x

Temperature-Induced Structural Transitions in the Gallium-Based MIL-53 Metal–Organic Framework
journal, April 2013

  • Boutin, Anne; Bousquet, David; Ortiz, Aurélie U.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 16
  • DOI: 10.1021/jp312179e

Modeling Water and Ammonia Adsorption in Hydrophobic Metal–Organic Frameworks: Single Components and Mixtures
journal, December 2013

  • Ghosh, Pritha; Kim, Ki Chul; Snurr, Randall Q.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 2
  • DOI: 10.1021/jp410758t

Separation of CO 2 from CH 4 Using Mixed-Ligand Metal−Organic Frameworks
journal, August 2008

  • Bae, Youn-Sang; Mulfort, Karen L.; Frost, Houston
  • Langmuir, Vol. 24, Issue 16
  • DOI: 10.1021/la800555x

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO 2 -benzene complex
journal, March 2014

  • Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 140, Issue 10
  • DOI: 10.1063/1.4867698

Generalized gradient approximations for exchange and correlation: A look backward and forward
journal, June 1991


Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Understanding the Adsorption Mechanism of C 2 H 2 , CO 2 , and CH 4 in Isostructural Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites
journal, January 2013

  • Hou, Xin-Juan; He, Peng; Li, Huiquan
  • The Journal of Physical Chemistry C, Vol. 117, Issue 6
  • DOI: 10.1021/jp310517r

Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal-Organic Framework
journal, May 2011

  • Stroppa, Alessandro; Jain, Prashant; Barone, Paolo
  • Angewandte Chemie International Edition, Vol. 50, Issue 26
  • DOI: 10.1002/anie.201101405

Homochiral Metal−Organic Frameworks for Heterogeneous Asymmetric Catalysis
journal, October 2010

  • Dang, Dongbin; Wu, Pengyan; He, Cheng
  • Journal of the American Chemical Society, Vol. 132, Issue 41
  • DOI: 10.1021/ja101208s

Multiconfiguration Pair-Density Functional Theory
journal, August 2014

  • Li Manni, Giovanni; Carlson, Rebecca K.; Luo, Sijie
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct500483t

Thermodynamic screening of metal-substituted MOFs for carbon capture
journal, January 2013

  • Koh, Hyun Seung; Rana, Malay Kumar; Hwang, Jinhyung
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 13
  • DOI: 10.1039/c3cp50622c

Nanoscale Metal–Organic Frameworks for Biomedical Imaging and Drug Delivery
journal, October 2011

  • Della Rocca, Joseph; Liu, Demin; Lin, Wenbin
  • Accounts of Chemical Research, Vol. 44, Issue 10, p. 957-968
  • DOI: 10.1021/ar200028a

Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
journal, February 2014

  • Poloni, Roberta; Lee, Kyuho; Berger, Robert F.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 5
  • DOI: 10.1021/jz500202x

Can (semi)local density functional theory account for the London dispersion forces?
journal, October 1994


Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations
journal, July 2012

  • Matanović, Ivana; Belof, Jonathan L.; Space, Brian
  • The Journal of Chemical Physics, Vol. 137, Issue 1
  • DOI: 10.1063/1.4730906

Mechanical properties of cubic zinc carboxylate IRMOF-1 metal-organic framework crystals
journal, November 2007


Doubly Hybrid Meta DFT:  New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics
journal, May 2004

  • Zhao, Yan; Lynch, Benjamin J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 21
  • DOI: 10.1021/jp049253v

Role of Exposed Metal Sites in Hydrogen Storage in MOFs
journal, July 2008

  • Vitillo, Jenny G.; Regli, Laura; Chavan, Sachin
  • Journal of the American Chemical Society, Vol. 130, Issue 26, p. 8386-8396
  • DOI: 10.1021/ja8007159

Lattice dynamics of metal-organic frameworks: Neutron inelastic scattering and first-principles calculations
journal, November 2006


Guest-Induced Gate Opening and Breathing Phenomena in Soft Porous Crystals: Building Thermodynamically Consistent Isotherms
journal, January 2012

  • Pera-Titus, Marc; Farrusseng, David
  • The Journal of Physical Chemistry C, Vol. 116, Issue 2
  • DOI: 10.1021/jp210174h

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Kinetic Separation of Propene and Propane in Metal−Organic Frameworks: Controlling Diffusion Rates in Plate-Shaped Crystals via Tuning of Pore Apertures and Crystallite Aspect Ratios
journal, April 2011

  • Lee, Chang Yeon; Bae, Youn-Sang; Jeong, Nak Cheon
  • Journal of the American Chemical Society, Vol. 133, Issue 14
  • DOI: 10.1021/ja200553m

Efficient first-principles calculations of the electronic structure of periodic systems
journal, August 2007

  • Alemany, M. M. G.; Jain, Manish; Tiago, Murilo L.
  • Computer Physics Communications, Vol. 177, Issue 4
  • DOI: 10.1016/j.cpc.2007.04.003

Heterogeneous Catalytic Oxidation by MFU-1: A Cobalt(II)-Containing Metal-Organic Framework
journal, September 2009

  • Tonigold, Markus; Lu, Ying; Bredenkötter, Björn
  • Angewandte Chemie International Edition, Vol. 48, Issue 41
  • DOI: 10.1002/anie.200901241

The restricted active space (RAS) state interaction approach with spin–orbit coupling
journal, May 2002


Modulating Metal−Organic Frameworks To Breathe: A Postsynthetic Covalent Modification Approach
journal, November 2009

  • Wang, Zhenqiang; Cohen, Seth M.
  • Journal of the American Chemical Society, Vol. 131, Issue 46, p. 16675-16677
  • DOI: 10.1021/ja907742z

An Explanation for the Very Large Breathing Effect of a Metal–Organic Framework during CO2 Adsorption
journal, September 2007


Production of Formic Acid via Hydrogenation of CO 2 over a Copper-Alkoxide-Functionalized MOF: A Mechanistic Study
journal, August 2013

  • Maihom, Thana; Wannakao, Sippakorn; Boekfa, Bundet
  • The Journal of Physical Chemistry C, Vol. 117, Issue 34
  • DOI: 10.1021/jp405178p

Aromatic-aromatic interaction: a mechanism of protein structure stabilization
journal, July 1985


Projector augmented wave method:ab initio molecular dynamics with full wave functions
journal, January 2003

  • Blöchl, Peter E.; Först, Clemens J.; Schimpl, Johannes
  • Bulletin of Materials Science, Vol. 26, Issue 1
  • DOI: 10.1007/BF02712785

Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids
journal, January 1997

  • Holzwarth, N. A. W.; Matthews, G. E.; Dunning, R. B.
  • Physical Review B, Vol. 55, Issue 4
  • DOI: 10.1103/PhysRevB.55.2005

Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
journal, March 2008

  • Bludský, Ota; Rubeš, Miroslav; Soldán, Pavel
  • The Journal of Chemical Physics, Vol. 128, Issue 11
  • DOI: 10.1063/1.2890968

Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation
journal, September 2014

  • Amirjalayer, Saeed; Tafipolsky, Maxim; Schmid, Rochus
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 18
  • DOI: 10.1021/jz5012065

Influence of adsorption thermodynamics on guest diffusivities in nanoporous crystalline materials
journal, January 2013

  • Krishna, Rajamani; van Baten, Jasper M.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 21
  • DOI: 10.1039/c3cp50449b

Density Functional Theory Study of Silica Zeolite Structures:  Stabilities and Mechanical Properties of SOD, LTA, CHA, MOR, and MFI
journal, July 2004

  • Astala, R.; Auerbach, Scott M.; Monson, P. A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 26
  • DOI: 10.1021/jp0493733

Redox chemistry and metal–insulator transitions intertwined in a nano-porous material
journal, June 2014

  • Maximoff, Sergey N.; Smit, Berend
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5032

A Luminescent Microporous Metal−Organic Framework for the Recognition and Sensing of Anions
journal, May 2008

  • Chen, Banglin; Wang, Liangbo; Zapata, Fatima
  • Journal of the American Chemical Society, Vol. 130, Issue 21
  • DOI: 10.1021/ja802035e

Direct Observation of Hydrogen Adsorption Sites and Nanocage Formation in Metal-Organic Frameworks
journal, November 2005


High H2 Adsorption by Coordination-Framework Materials
journal, November 2006

  • Lin, Xiang; Jia, Junhua; Zhao, Xuebo
  • Angewandte Chemie International Edition, Vol. 45, Issue 44
  • DOI: 10.1002/anie.200601991

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe 2 (dobdc)
journal, August 2013

  • Maurice, Rémi; Verma, Pragya; Zadrozny, Joseph M.
  • Inorganic Chemistry, Vol. 52, Issue 16
  • DOI: 10.1021/ic400953e

Origin of Selective Guest-Induced Magnetism Transition in Fe/MOF-74
journal, July 2013

  • Park, Joonho; Kim, Heejin; Jung, Yousung
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 15
  • DOI: 10.1021/jz4015103

Multiple-scattering calculations of x-ray-absorption spectra
journal, July 1995


Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
journal, September 1990

  • van Gunsteren, Wilfred F.; Berendsen, Herman J. C.
  • Angewandte Chemie International Edition in English, Vol. 29, Issue 9
  • DOI: 10.1002/anie.199009921

Capturing the H 2 –Metal Interaction in Mg-MOF-74 Using Classical Polarization
journal, September 2014

  • Pham, Tony; Forrest, Katherine A.; McLaughlin, Keith
  • The Journal of Physical Chemistry C, Vol. 118, Issue 39
  • DOI: 10.1021/jp508249c

Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
journal, January 2014

  • Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D.
  • Chem. Sci., Vol. 5, Issue 12
  • DOI: 10.1039/C4SC02064B

Choice of U for DFT+ U Calculations for Titanium Oxides
journal, March 2011

  • Hu, Zhenpeng; Metiu, Horia
  • The Journal of Physical Chemistry C, Vol. 115, Issue 13
  • DOI: 10.1021/jp111350u

High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
journal, August 1954

  • Zwanzig, Robert W.
  • The Journal of Chemical Physics, Vol. 22, Issue 8
  • DOI: 10.1063/1.1740409

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
journal, February 2004

  • Xu, X.; Goddard, W. A.
  • Proceedings of the National Academy of Sciences, Vol. 101, Issue 9
  • DOI: 10.1073/pnas.0308730100

Why Li Doping in MOFs Enhances H 2 Storage Capacity? A Multi-scale Theoretical Study
journal, April 2008

  • Mavrandonakis, A.; Tylianakis, E.; Stubos, A. K.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 18
  • DOI: 10.1021/jp7102098

Non-interpenetrated IRMOF-8: synthesis, activation, and gas sorption
journal, January 2012

  • Feldblyum, Jeremy I.; Wong-Foy, Antek G.; Matzger, Adam J.
  • Chemical Communications, Vol. 48, Issue 79
  • DOI: 10.1039/c2cc34689c

Ab Initio Study of Hydrogen Adsorption in MOF-5
journal, March 2009

  • Sillar, Kaido; Hofmann, Alexander; Sauer, Joachim
  • Journal of the American Chemical Society, Vol. 131, Issue 11
  • DOI: 10.1021/ja8099079

Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake
journal, January 2008

  • Ma, Shengqian; Sun, Daofeng; Simmons, Jason M.
  • Journal of the American Chemical Society, Vol. 130, Issue 3
  • DOI: 10.1021/ja0771639

CO 2 Adsorption in Fe 2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
journal, May 2014

  • Borycz, Joshua; Lin, Li-Chiang; Bloch, Eric D.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 23
  • DOI: 10.1021/jp500313j

Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations
journal, January 2014

  • Bernini, María C.; Fairen-Jimenez, David; Pasinetti, Marcelo
  • J. Mater. Chem. B, Vol. 2, Issue 7
  • DOI: 10.1039/C3TB21328E

Understanding the Effect of Trace Amount of Water on CO 2 Capture in Natural Gas Upgrading in Metal–Organic Frameworks: A Molecular Simulation Study
journal, April 2012

  • Huang, Hongliang; Zhang, Wenjuan; Liu, Dahuan
  • Industrial & Engineering Chemistry Research, Vol. 51, Issue 30
  • DOI: 10.1021/ie202699r

Predicting Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations
journal, February 2013

  • Gurdal, Yeliz; Keskin, Seda
  • The Journal of Physical Chemistry C, Vol. 117, Issue 10
  • DOI: 10.1021/jp312838v

Highly Permeable Zeolite Imidazolate Framework-8 Membranes for CO 2 /CH 4 Separation
journal, January 2010

  • Venna, Surendar R.; Carreon, Moises A.
  • Journal of the American Chemical Society, Vol. 132, Issue 1
  • DOI: 10.1021/ja909263x

Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74–Mg
journal, October 2012


Adsorption of Carbon Dioxide by MIL-101(Cr): Regeneration Conditions and Influence of Flue Gas Contaminants
journal, October 2013

  • Liu, Qing; Ning, Liqi; Zheng, Shudong
  • Scientific Reports, Vol. 3, Issue 1
  • DOI: 10.1038/srep02916

Selective aerobic oxidation of activated alkanes with MOFs and their use for epoxidation of olefins with oxygen in a tandem reaction
journal, January 2013

  • Luz, I.; León, A.; Boronat, M.
  • Catal. Sci. Technol., Vol. 3, Issue 2
  • DOI: 10.1039/C2CY20449E

Configurational bias Monte Carlo: a new sampling scheme for flexible chains
journal, January 1992


Reversible CO Binding Enables Tunable CO/H 2 and CO/N 2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations
journal, July 2014

  • Bloch, Eric D.; Hudson, Matthew R.; Mason, Jarad A.
  • Journal of the American Chemical Society, Vol. 136, Issue 30
  • DOI: 10.1021/ja505318p

Exploring frontiers of high surface area metal–organic frameworks
journal, January 2013

  • Martin, Richard Luis; Haranczyk, Maciej
  • Chemical Science, Vol. 4, Issue 4
  • DOI: 10.1039/c3sc00033h

Microporous Metal−Organic Frameworks Incorporating 1,4-Benzeneditetrazolate:  Syntheses, Structures, and Hydrogen Storage Properties
journal, July 2006

  • Dincǎ, Mircea; Yu, Anta F.; Long, Jeffrey R.
  • Journal of the American Chemical Society, Vol. 128, Issue 27
  • DOI: 10.1021/ja061716i

Density functional theory for transition metals and transition metal chemistry
journal, January 2009

  • Cramer, Christopher J.; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 46
  • DOI: 10.1039/b907148b

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
journal, December 2011

  • Peverati, Roberto; Truhlar, Donald G.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 1
  • DOI: 10.1021/jz201525m

Spin-Orbit-Coupling Effects in Transition-Metal Compounds
journal, July 1968


Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations
journal, January 2000

  • Cui, Qiang; Karplus, Martin
  • The Journal of Chemical Physics, Vol. 112, Issue 3
  • DOI: 10.1063/1.480658

Origin of Enhanced Dihydrogen-Metal Interaction in Carboxylate Bridged Cu 2 –Paddle-Wheel Frameworks
journal, December 2010


Ionothermal Synthesis of Zeolites, Metal–Organic Frameworks, and Inorganic–Organic Hybrids
journal, October 2007

  • Parnham, Emily R.; Morris, Russell E.
  • Accounts of Chemical Research, Vol. 40, Issue 10
  • DOI: 10.1021/ar700025k

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
journal, May 2006

  • Johnson, Erin R.; Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 124, Issue 17
  • DOI: 10.1063/1.2190220

Interaction of hydrogen with accessible metal sites in the metal–organic frameworks M2(dhtp) (CPO-27-M; M = Ni, Co, Mg)
journal, January 2010

  • Dietzel, Pascal D. C.; Georgiev, Peter A.; Eckert, Juergen
  • Chemical Communications, Vol. 46, Issue 27
  • DOI: 10.1039/c0cc00091d

Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties
journal, January 2012

  • Yang, Li-Ming; Ravindran, Ponniah; Vajeeston, Ponniah
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 14
  • DOI: 10.1039/c2cp24091b

Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study
journal, January 2006

  • Civalleri, Bartolomeo; Napoli, Francesco; Noël, Yves
  • CrystEngComm, Vol. 8, Issue 5
  • DOI: 10.1039/B603150C

Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms
journal, July 2014

  • Rudenko, A. N.; Bendt, S.; Keil, F. J.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 29
  • DOI: 10.1021/jp503778m

Selective gas adsorption and separation in metal–organic frameworks
journal, January 2009

  • Li, Jian-Rong; Kuppler, Ryan J.; Zhou, Hong-Cai
  • Chemical Society Reviews, Vol. 38, Issue 5, p. 1477-1504
  • DOI: 10.1039/b802426j

Formate-Based Magnetic Metal-Organic Frameworks Templated by Protonated Amines
journal, March 2010


Defining the Proton Topology of the Zr6-Based Metal–Organic Framework NU-1000
journal, October 2014

  • Planas, Nora; Mondloch, Joseph E.; Tussupbayev, Samat
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 21, p. 3716-3723
  • DOI: 10.1021/jz501899j

van der Waals density functional study of CO 2 binding in zeolitic imidazolate frameworks
journal, February 2012


Adsorption Sites and Binding Nature of CO 2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study
journal, June 2010

  • Wu, Hui; Simmons, Jason M.; Srinivas, Gadipelli
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 13
  • DOI: 10.1021/jz100558r

Identification of deadwood in configuration spaces through general direct configuration interaction
journal, October 2001

  • Ivanic, Joseph; Ruedenberg, Klaus
  • Theoretical Chemistry Accounts, Vol. 106, Issue 5
  • DOI: 10.1007/s002140100285

Designing new amine functionalized metal-organic frameworks for carbon dioxide/methane separation
journal, January 2014


Metal–organic frameworks for visible light absorption via anion substitution
journal, January 2012

  • Choi, Jung Hoon; Jeon, Hyung Joon; Choi, Kyung Min
  • Journal of Materials Chemistry, Vol. 22, Issue 20
  • DOI: 10.1039/c2jm16245h

Understanding Hydrogen Sorption in a Metal–Organic Framework with Open-Metal Sites and Amide Functional Groups
journal, April 2013

  • Pham, Tony; Forrest, Katherine A.; Nugent, Patrick
  • The Journal of Physical Chemistry C, Vol. 117, Issue 18
  • DOI: 10.1021/jp402304a

CO 2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals
journal, May 2012

  • Poloni, Roberta; Smit, Berend; Neaton, Jeffrey B.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 20
  • DOI: 10.1021/jp302190v

Valence–Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles
journal, February 2009

  • Zhao, Meiyu; Iron, Mark A.; Staszewski, Przemysław
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 3
  • DOI: 10.1021/ct8004535

Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
journal, January 2013

  • Geier, Stephen J.; Mason, Jarad A.; Bloch, Eric D.
  • Chemical Science, Vol. 4, Issue 5
  • DOI: 10.1039/c3sc00032j

Enhanced Hydrogen Uptake and the Electronic Structure of Lithium-Doped Metal−Organic Frameworks
journal, May 2008

  • Dalach, P.; Frost, H.; Snurr, R. Q.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 25
  • DOI: 10.1021/jp801008d

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
journal, September 1988

  • Reed, Alan E.; Curtiss, Larry A.; Weinhold, Frank
  • Chemical Reviews, Vol. 88, Issue 6
  • DOI: 10.1021/cr00088a005

Selective Guest Binding by Tailored Channels in a 3-D Porous Zinc(II)−Benzenetricarboxylate Network
journal, March 1997

  • Yaghi, O. M.; Davis, Charles E.; Li, Guangming
  • Journal of the American Chemical Society, Vol. 119, Issue 12, p. 2861-2868
  • DOI: 10.1021/ja9639473

Catalysis by metal nanoparticles embedded on metal–organic frameworks
journal, January 2012

  • Dhakshinamoorthy, Amarajothi; Garcia, Hermenegildo
  • Chemical Society Reviews, Vol. 41, Issue 15
  • DOI: 10.1039/c2cs35047e

A p-type Ti( iv )-based metal–organic framework with visible-light photo-response
journal, January 2014

  • Gao, Junkuo; Miao, Jianwei; Li, Pei-Zhou
  • Chem. Commun., Vol. 50, Issue 29
  • DOI: 10.1039/C3CC49440C

Thermodynamics of Crystals
journal, November 1972

  • Wallace, Duane C.; Callen, Herbert
  • American Journal of Physics, Vol. 40, Issue 11
  • DOI: 10.1119/1.1987046

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework
journal, April 2013

  • Planas, Nora; Dzubak, Allison L.; Poloni, Roberta
  • Journal of the American Chemical Society, Vol. 135, Issue 20, p. 7402-7405
  • DOI: 10.1021/ja4004766

Structural Phase Transitions and Thermal Hysteresis in the Metal−Organic Framework Compound MIL-53 As Studied by Electron Spin Resonance Spectroscopy
journal, October 2010

  • Mendt, Matthias; Jee, Bettina; Stock, Norbert
  • The Journal of Physical Chemistry C, Vol. 114, Issue 45
  • DOI: 10.1021/jp107487g

How Linker’s Modification Controls Swelling Properties of Highly Flexible Iron(III) Dicarboxylates MIL-88
journal, November 2011

  • Horcajada, Patricia; Salles, Fabrice; Wuttke, Stefan
  • Journal of the American Chemical Society, Vol. 133, Issue 44
  • DOI: 10.1021/ja206936e

Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
journal, August 2005

  • Perdew, John P.; Ruzsinszky, Adrienn; Tao, Jianmin
  • The Journal of Chemical Physics, Vol. 123, Issue 6
  • DOI: 10.1063/1.1904565

Zur Theorie des Ferromagnetismus
journal, September 1928


High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites
journal, February 2009

  • Lin, Xiang; Telepeni, Irvin; Blake, Alexander J.
  • Journal of the American Chemical Society, Vol. 131, Issue 6
  • DOI: 10.1021/ja806624j

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Tunability of electronic band gaps from semiconducting to metallic states via tailoring Zn ions in MOFs with Co ions
journal, January 2009

  • Choi, Jung Hoon; Choi, Yoon Jeong; Lee, Jung Woo
  • Phys. Chem. Chem. Phys., Vol. 11, Issue 4
  • DOI: 10.1039/B816668D

Metal Insertion in a Microporous Metal−Organic Framework Lined with 2,2′-Bipyridine
journal, October 2010

  • Bloch, Eric D.; Britt, David; Lee, Chain
  • Journal of the American Chemical Society, Vol. 132, Issue 41, p. 14382-14384
  • DOI: 10.1021/ja106935d

Highly luminescent and thermostable lanthanide-carboxylate framework materials with helical configurations
journal, January 2012

  • Zhang, Huabin; Zhou, Liujiang; Wei, Jing
  • Journal of Materials Chemistry, Vol. 22, Issue 39
  • DOI: 10.1039/c2jm34088g

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption
journal, September 2004

  • Benco, L.; Bucko, T.; Hafner, J.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 36
  • DOI: 10.1021/jp048056t

Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs
journal, August 2013

  • Goldsmith, Jacob; Wong-Foy, Antek G.; Cafarella, Michael J.
  • Chemistry of Materials, Vol. 25, Issue 16
  • DOI: 10.1021/cm401978e

Theory of solid-state contributions to the x-ray elastic scattering amplitude
journal, July 2000


Pt Nanoclusters Confined within Metal–Organic Framework Cavities for Chemoselective Cinnamaldehyde Hydrogenation
journal, April 2014

  • Guo, Zhiyong; Xiao, Chaoxian; Maligal-Ganesh, Raghu V.
  • ACS Catalysis, Vol. 4, Issue 5, p. 1340-1348
  • DOI: 10.1021/cs400982n

A Rationale for the Large Breathing of the Porous Aluminum Terephthalate (MIL-53) Upon Hydration
journal, March 2004

  • Loiseau, Thierry; Serre, Christian; Huguenard, Clarisse
  • Chemistry - A European Journal, Vol. 10, Issue 6
  • DOI: 10.1002/chem.200305413

A priori identification of configurational deadwood
journal, February 2009


Is Mo/ller–Plesset perturbation theory a convergent ab initio method?
journal, June 2000

  • Leininger, Matthew L.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 112, Issue 21
  • DOI: 10.1063/1.481764

Stepwise adsorption in a mesoporous metal–organic framework: experimental and computational analysis
journal, January 2012

  • Yuan, Daqiang; Getman, Rachel B.; Wei, Zhangwen
  • Chemical Communications, Vol. 48, Issue 27
  • DOI: 10.1039/c2cc17168f

Scandium-Decorated MOF-5 as Potential Candidates for Room-Temperature Hydrogen Storage: A Solution for the Clustering Problem in MOFs
journal, August 2012

  • Dixit, Mudit; Adit Maark, Tuhina; Ghatak, Kamalika
  • The Journal of Physical Chemistry C, Vol. 116, Issue 33
  • DOI: 10.1021/jp302852h

Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature
journal, December 2005

  • Millward, Andrew R.; Yaghi, Omar M.
  • Journal of the American Chemical Society, Vol. 127, Issue 51, p. 17998-17999
  • DOI: 10.1021/ja0570032

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001

  • Potoff, Jeffrey J.; Siepmann, J. Ilja
  • AIChE Journal, Vol. 47, Issue 7, p. 1676-1682
  • DOI: 10.1002/aic.690470719

Ruthenium Complexation in an Aluminium Metal-Organic Framework and Its Application in Alcohol Oxidation Catalysis
journal, October 2012

  • Carson, Fabian; Agrawal, Santosh; Gustafsson, Mikaela
  • Chemistry - A European Journal, Vol. 18, Issue 48
  • DOI: 10.1002/chem.201200885

The Chemistry and Applications of Metal-Organic Frameworks
journal, August 2013

  • Furukawa, H.; Cordova, K. E.; O'Keeffe, M.
  • Science, Vol. 341, Issue 6149, p. 1230444-1230444
  • DOI: 10.1126/science.1230444

A post-Hartree–Fock model of intermolecular interactions
journal, July 2005

  • Johnson, Erin R.; Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 123, Issue 2
  • DOI: 10.1063/1.1949201

A novel correction scheme for DFT: A combined vdW-DF/CCSD(T) approach
journal, July 2013

  • Hermann, Jan; Bludský, Ota
  • The Journal of Chemical Physics, Vol. 139, Issue 3
  • DOI: 10.1063/1.4813826

New Aldol type Reaction
journal, September 1973

  • Mukaiyama, Teruaki; Narasaka, Koichi; Banno, Kazuo
  • Chemistry Letters, Vol. 2, Issue 9
  • DOI: 10.1246/cl.1973.1011

Does functionalisation enhance CO 2 uptake in interpenetrated MOFs? An examination of the IRMOF-9 series
journal, January 2014

  • Babarao, Ravichandar; Coghlan, Campbell J.; Rankine, Damien
  • Chem. Commun., Vol. 50, Issue 24
  • DOI: 10.1039/C4CC00700J

Nanoballs: nanoscale faceted polyhedra with large windows and cavities
journal, January 2001

  • Moulton, Brian; Lu, Jianjiang; Mondal, Arunendu
  • Chemical Communications, Issue 9
  • DOI: 10.1039/b102714j

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
journal, March 2014

  • Peverati, Roberto; Truhlar, Donald G.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
  • DOI: 10.1098/rsta.2012.0476

Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
journal, January 2001

  • Grüning, M.; Gritsenko, O. V.; van Gisbergen, S. J. A.
  • The Journal of Chemical Physics, Vol. 114, Issue 2
  • DOI: 10.1063/1.1327260

Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases
journal, February 2014

  • Annapureddy, Harsha V. R.; Motkuri, Radha K.; Nguyen, Phuong T. M.
  • Molecular Simulation, Vol. 40, Issue 7-9
  • DOI: 10.1080/08927022.2013.829224

Gas storage in porous metal–organic frameworks for clean energy applications
journal, January 2010

  • Ma, Shengqian; Zhou, Hong-Cai
  • Chem. Commun., Vol. 46, Issue 1
  • DOI: 10.1039/B916295J

Amino-based metal-organic frameworks as stable, highly active basic catalysts
journal, January 2009


Projector augmented-wave method
journal, December 1994


First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks
journal, March 2012

  • Bak, Ji Hyun; Le, Viet-Duc; Kang, Joongoo
  • The Journal of Physical Chemistry C, Vol. 116, Issue 13
  • DOI: 10.1021/jp210985a

Synthesis of metal-organic frameworks: A mini review
journal, August 2013

  • Lee, Yu-Ri; Kim, Jun; Ahn, Wha-Seung
  • Korean Journal of Chemical Engineering, Vol. 30, Issue 9
  • DOI: 10.1007/s11814-013-0140-6

Computational Design of Porous Organic Frameworks for High-Capacity Hydrogen Storage by Incorporating Lithium Tetrazolide Moieties
journal, September 2010

  • Sun, Yingxin; Ben, Teng; Wang, Lin
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 19
  • DOI: 10.1021/jz100894u

Comparative DFT Study of van der Waals Complexes:  Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
journal, April 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 15
  • DOI: 10.1021/jp060231d

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles
journal, January 2014

  • Vanpoucke, Danny E. P.; Jaeken, Jan W.; De Baerdemacker, Stijn
  • Beilstein Journal of Nanotechnology, Vol. 5
  • DOI: 10.3762/bjnano.5.184

Improved H 2 Storage in Zeolitic Imidazolate Frameworks Using Li + , Na + , and K + Dopants, with an Emphasis on Delivery H 2 Uptake
journal, February 2011

  • Han, Sang Soo; Choi, Seung-Hoon; Goddard, William A.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 8
  • DOI: 10.1021/jp200321y

Separating Xylene Isomers by Commensurate Stacking of p -Xylene within Channels of MAF-X8
journal, June 2014

  • Torres-Knoop, Ariana; Krishna, Rajamani; Dubbeldam, David
  • Angewandte Chemie International Edition, Vol. 53, Issue 30
  • DOI: 10.1002/anie.201402894

Crystal Engineering of NLO Materials Based on Metal−Organic Coordination Networks
journal, July 2002

  • Evans, Owen R.; Lin, Wenbin
  • Accounts of Chemical Research, Vol. 35, Issue 7
  • DOI: 10.1021/ar0001012

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

Post-Synthesis Alkoxide Formation Within Metal−Organic Framework Materials: A Strategy for Incorporating Highly Coordinatively Unsaturated Metal Ions
journal, March 2009

  • Mulfort, Karen L.; Farha, Omar K.; Stern, Charlotte L.
  • Journal of the American Chemical Society, Vol. 131, Issue 11, p. 3866-3868
  • DOI: 10.1021/ja809954r

Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments
journal, June 2013

  • Chen, Linjiang; Mowat, John P. S.; Fairen-Jimenez, David
  • Journal of the American Chemical Society, Vol. 135, Issue 42
  • DOI: 10.1021/ja403453g

An In Situ High-Temperature Single-Crystal Investigation of a Dehydrated Metal-Organic Framework Compound and Field-Induced Magnetization of One-Dimensional Metal-Oxygen Chains
journal, October 2005

  • Dietzel, Pascal D. C.; Morita, Yusuke; Blom, Richard
  • Angewandte Chemie International Edition, Vol. 44, Issue 39, p. 6354-6358
  • DOI: 10.1002/anie.200501508

Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites
journal, May 2014

  • Xiao, Dianne J.; Bloch, Eric D.; Mason, Jarad A.
  • Nature Chemistry, Vol. 6, Issue 7
  • DOI: 10.1038/nchem.1956

Role of Solvent-Host Interactions That Lead to Very Large Swelling of Hybrid Frameworks
journal, March 2007


Understanding CO 2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments
journal, August 2011

  • Grajciar, Lukáš; Wiersum, Andrew D.; Llewellyn, Philip L.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 36
  • DOI: 10.1021/jp206002d

Recent developments in first-principles force fields for molecules in nanoporous materials
journal, January 2014

  • Fang, Hanjun; Demir, Hakan; Kamakoti, Preeti
  • J. Mater. Chem. A, Vol. 2, Issue 2
  • DOI: 10.1039/C3TA13073H

Selective Binding of O 2 over N 2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites
journal, September 2011

  • Bloch, Eric D.; Murray, Leslie J.; Queen, Wendy L.
  • Journal of the American Chemical Society, Vol. 133, Issue 37
  • DOI: 10.1021/ja205976v

X-Ray Absorption Spectra of Water from First Principles Calculations
journal, May 2006


Bond Orbitals from Chemical Valence Theory
journal, March 2008

  • Michalak, Artur; Mitoraj, Mariusz; Ziegler, Tom
  • The Journal of Physical Chemistry A, Vol. 112, Issue 9
  • DOI: 10.1021/jp075460u

Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
journal, February 2013

  • McDaniel, Jesse G.; Schmidt, J. R.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 10
  • DOI: 10.1021/jp3108182

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464304

First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers
journal, August 2013

  • Zhang, Qiuju; Li, Baihai; Chen, Liang
  • Inorganic Chemistry, Vol. 52, Issue 16
  • DOI: 10.1021/ic400927m

Influence of Connectivity and Porosity on Ligand-Based Luminescence in Zinc Metal−Organic Frameworks
journal, June 2007

  • Bauer, Christina A.; Timofeeva, Tatiana V.; Settersten, Thomas B.
  • Journal of the American Chemical Society, Vol. 129, Issue 22
  • DOI: 10.1021/ja0700395

Metal-organic frameworks
journal, January 2003

  • James, Stuart L.
  • Chemical Society Reviews, Vol. 32, Issue 5
  • DOI: 10.1039/b200393g

Effect of the nature of the metal on the breathing steps in MOFs with dynamic frameworks
journal, January 2008

  • Millange, Franck; Guillou, Nathalie; Walton, Richard I.
  • Chemical Communications, Issue 39
  • DOI: 10.1039/b809419e

Assessing the Accuracy of M06-L Organometallic Thermochemistry
journal, July 2013


Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks
journal, August 2011

  • Li, Jian-Rong; Ma, Yuguang; McCarthy, M. Colin
  • Coordination Chemistry Reviews, Vol. 255, Issue 15-16
  • DOI: 10.1016/j.ccr.2011.02.012

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation
journal, June 2013

  • Verma, Pragya; Xu, Xuefei; Truhlar, Donald G.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 24
  • DOI: 10.1021/jp402884h

A Microporous Metal–Organic Framework for Gas-Chromatographic Separation of Alkanes
journal, February 2006

  • Chen, Banglin; Liang, Chengdu; Yang, Jun
  • Angewandte Chemie International Edition, Vol. 45, Issue 9, p. 1390-1393
  • DOI: 10.1002/anie.200502844

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

Adsorption of hydrogen sulphide on Metal-Organic Frameworks
journal, January 2013

  • Gutiérrez-Sevillano, Juan José; Martín-Calvo, Ana; Dubbeldam, David
  • RSC Advances, Vol. 3, Issue 34
  • DOI: 10.1039/c3ra41682h

Perfluoroalkane Functionalization of NU-1000 via Solvent-Assisted Ligand Incorporation: Synthesis and CO2 Adsorption Studies
journal, October 2013

  • Deria, Pravas; Mondloch, Joseph E.; Tylianakis, Emmanuel
  • Journal of the American Chemical Society, Vol. 135, Issue 45, p. 16801-16804
  • DOI: 10.1021/ja408959g

Progress in Time-Dependent Density-Functional Theory
journal, May 2012


Effect of the organic functionalization of flexible MOFs on the adsorption of CO2
journal, January 2012

  • Devic, Thomas; Salles, Fabrice; Bourrelly, Sandrine
  • Journal of Materials Chemistry, Vol. 22, Issue 20
  • DOI: 10.1039/c2jm15887f

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach
journal, December 2009

  • Yazaydın, A. Özgür; Snurr, Randall Q.; Park, Tae-Hong
  • Journal of the American Chemical Society, Vol. 131, Issue 51
  • DOI: 10.1021/ja9057234

Synthesis and Characterization of Metal–Organic Framework-74 Containing 2, 4, 6, 8, and 10 Different Metals
journal, May 2014

  • Wang, Lisa J.; Deng, Hexiang; Furukawa, Hiroyasu
  • Inorganic Chemistry, Vol. 53, Issue 12, p. 5881-5883
  • DOI: 10.1021/ic500434a

Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage
journal, January 2002

  • Eddaoudi, Mohamed; Kim, Jaheon; Rosi, Nathaniel
  • Science, Vol. 295, Issue 5554, p. 469-472
  • DOI: 10.1126/science.1067208

Metal–organic frameworks—prospective industrial applications
journal, January 2006

  • Mueller, U.; Schubert, M.; Teich, F.
  • J. Mater. Chem., Vol. 16, Issue 7
  • DOI: 10.1039/B511962F

Synthesis and Hydrogen Storage Properties of Be 12 (OH) 12 (1,3,5-benzenetribenzoate) 4
journal, October 2009

  • Sumida, Kenji; Hill, Matthew R.; Horike, Satoshi
  • Journal of the American Chemical Society, Vol. 131, Issue 42
  • DOI: 10.1021/ja9072707

Computational and Experimental Studies on the Adsorption of CO, N 2 , and CO 2 on Mg-MOF-74
journal, June 2010

  • Valenzano, L.; Civalleri, B.; Chavan, S.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 25
  • DOI: 10.1021/jp102574f

Microporous Metal-Organic Frameworks with High Gas Sorption and Separation Capacity
journal, April 2007

  • Lee, J. Y.; Olson, D. H.; Pan, L.
  • Advanced Functional Materials, Vol. 17, Issue 8
  • DOI: 10.1002/adfm.200600944

A Simple, Exact Density-Functional-Theory Embedding Scheme
journal, July 2012

  • Manby, Frederick R.; Stella, Martina; Goodpaster, Jason D.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 8
  • DOI: 10.1021/ct300544e

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Surface states on NiO (100) and the origin of the contrast reversal in atomically resolved scanning tunneling microscope images
journal, August 1997

  • Dudarev, S. L.; Liechtenstein, A. I.; Castell, M. R.
  • Physical Review B, Vol. 56, Issue 8
  • DOI: 10.1103/PhysRevB.56.4900

Ligand-Assisted Enhancement of CO 2 Capture in Metal–Organic Frameworks
journal, April 2012

  • Poloni, Roberta; Smit, Berend; Neaton, Jeffrey B.
  • Journal of the American Chemical Society, Vol. 134, Issue 15
  • DOI: 10.1021/ja2118943

Tuning the Ferroelectric Polarization in a Multiferroic Metal–Organic Framework
journal, November 2013

  • Di Sante, Domenico; Stroppa, Alessandro; Jain, Prashant
  • Journal of the American Chemical Society, Vol. 135, Issue 48
  • DOI: 10.1021/ja408283a

Advanced Materials for Energy Storage
journal, February 2010


Design strategies for metal alkoxide functionalized metal–organic frameworks for ambient temperature hydrogen storage
journal, May 2013


Adsorption of Gases in Metal Organic Materials:  Comparison of Simulations and Experiments
journal, July 2005

  • Garberoglio, Giovanni; Skoulidas, Anastasios I.; Johnson, J. Karl
  • The Journal of Physical Chemistry B, Vol. 109, Issue 27
  • DOI: 10.1021/jp050948l

Comment on “How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?”
journal, February 2013

  • Yu, Kuang; Schmidt, J. R.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 6
  • DOI: 10.1021/jp3126413

Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential
journal, May 2012

  • Wang, Bo; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 6
  • DOI: 10.1021/ct2009285

The merits of the frozen-density embedding scheme to model solvatochromic shifts
journal, March 2005

  • Neugebauer, Johannes; Louwerse, Manuel J.; Baerends, Evert Jan
  • The Journal of Chemical Physics, Vol. 122, Issue 9
  • DOI: 10.1063/1.1858411

Mechanism of Preferential Adsorption of SO 2 into Two Microporous Paddle Wheel Frameworks M(bdc)(ted) 0.5
journal, November 2013

  • Tan, Kui; Canepa, Pieremanuele; Gong, Qihan
  • Chemistry of Materials, Vol. 25, Issue 23
  • DOI: 10.1021/cm401270b

Time-Dependent Density Functional Theory
journal, June 2004


Computational design of metal–organic frameworks for aniline recovery from aqueous solution
journal, January 2013

  • Xiao, Yuanlong; Yang, Qingyuan; Liu, Dahuan
  • CrystEngComm, Vol. 15, Issue 45
  • DOI: 10.1039/c3ce41081a

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
journal, April 2011

  • Mayhall, Nicholas J.; Raghavachari, Krishnan
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct200033b

A Chemically Functionalizable Nanoporous Material [Cu3(TMA)2(H2O)3]n
journal, February 1999


Porous MOFs supported palladium catalysts for phenol hydrogenation: A comparative study on MIL-101 and MIL-53
journal, November 2013


In silico screening of carbon-capture materials
journal, May 2012

  • Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L.
  • Nature Materials, Vol. 11, Issue 7
  • DOI: 10.1038/nmat3336

Strong CO2 Binding in a Water-Stable, Triazolate-Bridged Metal−Organic Framework Functionalized with Ethylenediamine
journal, July 2009

  • Demessence, Aude; D’Alessandro, Deanna M.; Foo, Maw Lin
  • Journal of the American Chemical Society, Vol. 131, Issue 25, p. 8784-8786
  • DOI: 10.1021/ja903411w

Metal organic frameworks (MOFs) as catalysts: A combination of Cu2+ and Co2+ MOFs as an efficient catalyst for tetralin oxidation
journal, April 2008


Exchange-correlation potential with correct asymptotic behavior
journal, April 1994


Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
journal, March 2012


Role of the Electronically Excited-State Hydrogen Bonding and Water Clusters in the Luminescent Metal–Organic Framework
journal, April 2013

  • Sui, Xiao; Ji, Min; Lan, Xin
  • Inorganic Chemistry, Vol. 52, Issue 10
  • DOI: 10.1021/ic400924n

Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology
journal, January 2013

  • Parkes, Marie V.; Staiger, Chad L.; Perry IV, John J.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 23
  • DOI: 10.1039/c3cp50774b

Quantum Mechanics of Many-Electron Systems
journal, April 1929

  • Dirac, P. A. M.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 123, Issue 792
  • DOI: 10.1098/rspa.1929.0094

Effect of Functionalized Linker on CO 2 Binding in Zeolitic Imidazolate Frameworks: Density Functional Theory Study
journal, August 2012

  • Liu, Yang; Liu, Jing; Chang, Ming
  • The Journal of Physical Chemistry C, Vol. 116, Issue 32
  • DOI: 10.1021/jp302619m

Metal−Organic Frameworks:  Structural, Energetic, Electronic, and Mechanical Properties
journal, July 2007

  • Kuc, A.; Enyashin, A.; Seifert, G.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 28
  • DOI: 10.1021/jp072085x

Rational Design, Synthesis, Purification, and Activation of Metal−Organic Framework Materials
journal, August 2010

  • Farha, Omar K.; Hupp, Joseph T.
  • Accounts of Chemical Research, Vol. 43, Issue 8, p. 1166-1175
  • DOI: 10.1021/ar1000617

Enhancement of CO2/CH4 selectivity in metal-organic frameworks containing lithium cations
journal, May 2011


Effect of Zn/Co ratio in MOF-74 type materials containing exposed metal sites on their hydrogen adsorption behaviour and on their band gap energy
journal, August 2011

  • Botas, Juan A.; Calleja, Guillermo; Sánchez-Sánchez, Manuel
  • International Journal of Hydrogen Energy, Vol. 36, Issue 17
  • DOI: 10.1016/j.ijhydene.2011.05.187

Theory for structure and bulk modulus determination
journal, August 2003


DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks
journal, February 2012


Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH 3 , −CF 3 , −OH, −OCH 3 ): Synthesis, Characterization, and CO 2 Adsorption Properties
journal, October 2013

  • Biswas, Shyam; Vanpoucke, Danny E. P.; Verstraelen, Toon
  • The Journal of Physical Chemistry C, Vol. 117, Issue 44
  • DOI: 10.1021/jp406835n

Potential applications of metal-organic frameworks
journal, December 2009

  • Kuppler, Ryan J.; Timmons, Daren J.; Fang, Qian-Rong
  • Coordination Chemistry Reviews, Vol. 253, Issue 23-24
  • DOI: 10.1016/j.ccr.2009.05.019

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002


Engineering coordination polymers towards applications
journal, January 2003


Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
journal, November 2008


Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO 2 Adsorption
journal, October 2008

  • Salles, Fabrice; Ghoufi, Aziz; Maurin, Guillaume
  • Angewandte Chemie International Edition, Vol. 47, Issue 44
  • DOI: 10.1002/anie.200803067

Porous Metal−Organic Polyhedra:  25 Å Cuboctahedron Constructed from 12 Cu2(CO2)4 Paddle-Wheel Building Blocks
journal, May 2001

  • Eddaoudi, M.; Kim, Jaheon; Wachter, J. B.
  • Journal of the American Chemical Society, Vol. 123, Issue 18, p. 4368-4369
  • DOI: 10.1021/ja0104352

Electronic structure and properties of isoreticular metal-organic frameworks: The case of M-IRMOF1 (M=Zn, Cd, Be, Mg, and Ca)
journal, September 2005

  • Fuentes-Cabrera, Miguel; Nicholson, Donald M.; Sumpter, Bobby G.
  • The Journal of Chemical Physics, Vol. 123, Issue 12
  • DOI: 10.1063/1.2037587

How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?
journal, October 2012

  • Ding, Lifeng; Yazaydin, A. Özgür
  • The Journal of Physical Chemistry C, Vol. 116, Issue 43
  • DOI: 10.1021/jp308717y

Photophysical properties of Kuratowski-type coordination compounds [MIIZn4Cl4(Me2bta)6] (MII = Zn or Ru) featuring long-lived excited electronic states
journal, January 2011

  • Liu, Ying-Ya; Grzywa, Maciej; Tonigold, Markus
  • Dalton Transactions, Vol. 40, Issue 22
  • DOI: 10.1039/c0dt01750g

Large Free Volume in Maximally Interpenetrating Networks:  The Role of Secondary Building Units Exemplified by Tb2(ADB)3[(CH3)2SO]4·16[(CH3)2SO]1
journal, May 2000

  • Reineke, Theresa M.; Eddaoudi, Mohamed; Moler, David
  • Journal of the American Chemical Society, Vol. 122, Issue 19, p. 4843-4844
  • DOI: 10.1021/ja000363z

Comparison of Cu-ZSM-5 Zeolites and Cu-MOF-505 Metal-Organic Frameworks as Heterogeneous Catalysts for the Mukaiyama Aldol Reaction: A DFT Mechanistic Study
journal, February 2013

  • Yadnum, Sudarat; Choomwattana, Saowapak; Khongpracha, Pipat
  • ChemPhysChem, Vol. 14, Issue 5
  • DOI: 10.1002/cphc.201200997

Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration
journal, August 2012

  • Tan, Kui; Nijem, Nour; Canepa, Pieremanuele
  • Chemistry of Materials, Vol. 24, Issue 16
  • DOI: 10.1021/cm301427w

Molecular simulation of hydrogen adsorption in metal-organic frameworks
journal, March 2010

  • Fischer, Michael; Hoffmann, Frank; Fröba, Michael
  • Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 357, Issue 1-3
  • DOI: 10.1016/j.colsurfa.2009.11.025

Stress-Based Model for the Breathing of Metal−Organic Frameworks
journal, November 2009

  • Neimark, Alexander V.; Coudert, François-Xavier; Boutin, Anne
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 1
  • DOI: 10.1021/jz9003087

QM/MM: what have we learned, where are we, and where do we go from here?
journal, July 2006


Aerobic Epoxidation of Olefins Catalyzed by the Cobalt-Based Metal-Organic Framework STA-12(Co)
journal, December 2011

  • Beier, Matthias J.; Kleist, Wolfgang; Wharmby, Michael T.
  • Chemistry - A European Journal, Vol. 18, Issue 3
  • DOI: 10.1002/chem.201101223

Linker Conformation Effects on the Band Gap in Metal–Organic Frameworks
journal, February 2014

  • Flage-Larsen, Espen; Thorshaug, Knut
  • Inorganic Chemistry, Vol. 53, Issue 5
  • DOI: 10.1021/ic4028628

Flexible and Rigid Amine-Functionalized Microporous Frameworks Based on Different Secondary Building Units: Supramolecular Isomerism, Selective CO 2 Capture, and Catalysis
journal, March 2014

  • Haldar, Ritesh; Reddy, Sandeep K.; Suresh, Venkata M.
  • Chemistry - A European Journal, Vol. 20, Issue 15
  • DOI: 10.1002/chem.201303610

Engineering Homochiral Metal-Organic Frameworks for Heterogeneous Asymmetric Catalysis and Enantioselective Separation
journal, August 2010


Møller-Plesset theory for atomic ground state energies: MØLLER-PLESSET THEORY FOR ATOMIC GROUND STATE ENERGIES
journal, March 1975

  • Binkley, J. S.; Pople, J. A.
  • International Journal of Quantum Chemistry, Vol. 9, Issue 2
  • DOI: 10.1002/qua.560090204

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980


Interwoven Metal-Organic Framework on a Periodic Minimal Surface with Extra-Large Pores
journal, February 2001

  • Chen, Banglin; Eddaoudi, M.; Hyde, S. T.
  • Science, Vol. 291, Issue 5506, p. 1021-1023
  • DOI: 10.1126/science.1056598

CO Adsorption on a Mixed-Valence Ruthenium Metal–Organic Framework Studied by UHV-FTIR Spectroscopy and DFT Calculations
journal, March 2013

  • Noei, Heshmat; Kozachuk, Olesia; Amirjalayer, Saeed
  • The Journal of Physical Chemistry C, Vol. 117, Issue 11
  • DOI: 10.1021/jp3056366

Fundamental Aspects of H 2 S Adsorption on CPO-27-Ni
journal, July 2013

  • Chavan, Sachin; Bonino, Francesca; Valenzano, Loredana
  • The Journal of Physical Chemistry C, Vol. 117, Issue 30
  • DOI: 10.1021/jp402440u

The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes
journal, January 2012

  • Hohenberger, Johannes; Ray, Kallol; Meyer, Karsten
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms1718

Supermolecular Building Blocks (SBBs) for the Design and Synthesis of Highly Porous Metal-Organic Frameworks
journal, February 2008

  • Nouar, Farid; Eubank, Jarrod F.; Bousquet, Till
  • Journal of the American Chemical Society, Vol. 130, Issue 6
  • DOI: 10.1021/ja710123s

X-ray absorption spectroscopy
journal, August 2009


Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
journal, January 2009

  • Neese, Frank; Hansen, Andreas; Liakos, Dimitrios G.
  • The Journal of Chemical Physics, Vol. 131, Issue 6
  • DOI: 10.1063/1.3173827

Density Functional Theory in Transition-Metal Chemistry:  Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking
journal, January 2008

  • Sorkin, Anastassia; Iron, Mark A.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 2
  • DOI: 10.1021/ct700250a

Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study
journal, November 2013


Lithium-Doped Metal-Organic Frameworks for Reversible H2 Storage at Ambient Temperature
journal, June 2007

  • Han, Sang Soo; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 129, Issue 27
  • DOI: 10.1021/ja072599+

Insights into Adsorption of NH 3 on HKUST-1 Metal–Organic Framework: A Multitechnique Approach
journal, September 2012

  • Borfecchia, Elisa; Maurelli, Sara; Gianolio, Diego
  • The Journal of Physical Chemistry C, Vol. 116, Issue 37
  • DOI: 10.1021/jp305756k

Umbrella sampling: Umbrella sampling
journal, May 2011

  • Kästner, Johannes
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 6
  • DOI: 10.1002/wcms.66

Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986


A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
  • DOI: 10.1063/1.2370993

Electron Correlation Effects in Molecules
journal, January 1996

  • Raghavachari, Krishnan; Anderson, James B.
  • The Journal of Physical Chemistry, Vol. 100, Issue 31
  • DOI: 10.1021/jp953749i

Many-electron self-interaction error in approximate density functionals
journal, November 2006

  • Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 125, Issue 20
  • DOI: 10.1063/1.2403848

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior
journal, October 2007

  • Han, Sang Soo; Goddard, William A.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 42
  • DOI: 10.1021/jp075389s

Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5
journal, August 2011


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption
journal, January 2011

  • Mason, Jarad A.; Sumida, Kenji; Herm, Zoey R.
  • Energy & Environmental Science, Vol. 4, Issue 8, p. 3030-3040
  • DOI: 10.1039/c1ee01720a

Ab Initio Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics (Qm/Mm) Methods for Studying Enzymatic Catalysis
journal, May 2005


Methane Storage in Metal-Substituted Metal–Organic Frameworks: Thermodynamics, Usable Capacity, and the Impact of Enhanced Binding Sites
journal, January 2014

  • Rana, Malay Kumar; Koh, Hyun Seung; Zuberi, Haroon
  • The Journal of Physical Chemistry C, Vol. 118, Issue 6
  • DOI: 10.1021/jp4104273

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability
journal, October 2008

  • Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni
  • Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851
  • DOI: 10.1021/ja8057953

Computing vibrational spectra from ab initio molecular dynamics
journal, January 2013

  • Thomas, Martin; Brehm, Martin; Fligg, Reinhold
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 18
  • DOI: 10.1039/c3cp44302g

Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?
journal, November 2012


The Effect of Pressure on ZIF-8: Increasing Pore Size with Pressure and the Formation of a High-Pressure Phase at 1.47 GPa
journal, September 2009

  • Moggach, Stephen A.; Bennett, Thomas D.; Cheetham, Anthony K.
  • Angewandte Chemie International Edition, Vol. 48, Issue 38
  • DOI: 10.1002/anie.200902643

Embedded density functional theory for covalently bonded and strongly interacting subsystems
journal, April 2011

  • Goodpaster, Jason D.; Barnes, Taylor A.; Miller, Thomas F.
  • The Journal of Chemical Physics, Vol. 134, Issue 16
  • DOI: 10.1063/1.3582913

MOF-Supported Selective Ethylene Dimerization Single-Site Catalysts through One-Pot Postsynthetic Modification
journal, March 2013

  • Canivet, Jerome; Aguado, Sonia; Schuurman, Yves
  • Journal of the American Chemical Society, Vol. 135, Issue 11
  • DOI: 10.1021/ja312120x

Porous Metal–Organic Frameworks for Gas Storage and Separation: What, How, and Why?
journal, September 2014

  • Li, Bin; Wen, Hui-Min; Zhou, Wei
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 20
  • DOI: 10.1021/jz501586e

Multifunctional metal–organic frameworks constructed from meta-benzenedicarboxylate units
journal, January 2014

  • He, Yabing; Li, Bin; O'Keeffe, Michael
  • Chem. Soc. Rev., Vol. 43, Issue 16
  • DOI: 10.1039/C4CS00041B

Tunability of Band Gaps in Metal–Organic Frameworks
journal, July 2012

  • Lin, Chi-Kai; Zhao, Dan; Gao, Wen-Yang
  • Inorganic Chemistry, Vol. 51, Issue 16
  • DOI: 10.1021/ic301189m

An alternative strategy to construct Fe( ii )-based MOFs with multifarious structures and magnetic behaviors
journal, January 2014

  • Li, Qipeng; Tian, Chongbin; Zhang, Huabin
  • CrystEngComm, Vol. 16, Issue 39
  • DOI: 10.1039/C4CE01414F

Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide
journal, January 2009

  • Dietzel, Pascal D. C.; Besikiotis, Vasileios; Blom, Richard
  • Journal of Materials Chemistry, Vol. 19, Issue 39, p. 7362-7370
  • DOI: 10.1039/b911242a

Metal–organic frameworks: a new class of porous materials
journal, August 2004


SplitGAS Method for Strong Correlation and the Challenging Case of Cr 2
journal, July 2013

  • Li Manni, Giovanni; Ma, Dongxia; Aquilante, Francesco
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 8
  • DOI: 10.1021/ct400046n

Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites
journal, September 2011

  • Stock, Norbert; Biswas, Shyam
  • Chemical Reviews, Vol. 112, Issue 2
  • DOI: 10.1021/cr200304e

Hydrogen Sorption in Functionalized Metal−Organic Frameworks
journal, May 2004

  • Rowsell, Jesse L. C.; Millward, Andrew R.; Park, Kyo Sung
  • Journal of the American Chemical Society, Vol. 126, Issue 18, p. 5666-5667
  • DOI: 10.1021/ja049408c

Neutron Powder Diffraction Study of D 2 Sorption in Cu 3 (1,3,5-benzenetricarboxylate) 2
journal, December 2006

  • Peterson, Vanessa K.; Liu, Yun; Brown, Craig M.
  • Journal of the American Chemical Society, Vol. 128, Issue 49
  • DOI: 10.1021/ja0660857

Assessing the Purity of Metal−Organic Frameworks Using Photoluminescence: MOF-5, ZnO Quantum Dots, and Framework Decomposition
journal, October 2010

  • Feng, Patrick L.; Perry, John J.; Nikodemski, Stefan
  • Journal of the American Chemical Society, Vol. 132, Issue 44
  • DOI: 10.1021/ja1065625

Water Effects on Postcombustion CO 2 Capture in Mg-MOF-74
journal, February 2013

  • Yu, Jiamei; Balbuena, Perla B.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 7
  • DOI: 10.1021/jp311118x

Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
journal, August 2014

  • Haigis, Volker; Belkhodja, Yacine; Coudert, François-Xavier
  • The Journal of Chemical Physics, Vol. 141, Issue 6
  • DOI: 10.1063/1.4891578

Dynamic magnetic MOFs
journal, January 2013

  • Coronado, Eugenio; Mínguez Espallargas, Guillermo
  • Chem. Soc. Rev., Vol. 42, Issue 4
  • DOI: 10.1039/C2CS35278H

Investigating the Gas Sorption Mechanism in an rht -Metal–Organic Framework through Computational Studies
journal, December 2013

  • Pham, Tony; Forrest, Katherine A.; Eckert, Juergen
  • The Journal of Physical Chemistry C, Vol. 118, Issue 1
  • DOI: 10.1021/jp409950r

Probing the Adsorption Sites for CO 2 in Metal Organic Frameworks Materials MIL-53 (Al, Cr) and MIL-47 (V) by Density Functional Theory
journal, January 2008

  • Ramsahye, N. A.; Maurin, G.; Bourrelly, S.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 2
  • DOI: 10.1021/jp075782y

Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization
journal, November 2014


Density functional study of hydrogen spillover on direct Pd-doped metal-organic frameworks IRMOF-1
journal, March 2012


Modulated Synthesis of Zr-Based Metal-Organic Frameworks: From Nano to Single Crystals
journal, May 2011

  • Schaate, Andreas; Roy, Pascal; Godt, Adelheid
  • Chemistry - A European Journal, Vol. 17, Issue 24
  • DOI: 10.1002/chem.201003211

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework
journal, February 2012


Zeolitic Imidazolate Frameworks for Kinetic Separation of Propane and Propene
journal, August 2009

  • Li, Kunhao; Olson, David H.; Seidel, Jonathan
  • Journal of the American Chemical Society, Vol. 131, Issue 30
  • DOI: 10.1021/ja9039983

Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations
journal, January 2014

  • Ortiz, Aurélie U.; Boutin, Anne; Coudert, François-Xavier
  • Chemical Communications, Vol. 50, Issue 44
  • DOI: 10.1039/c4cc00734d

Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N 2 and CH 4
journal, December 2013

  • Lee, Kyuho; Isley, William C.; Dzubak, Allison L.
  • Journal of the American Chemical Society, Vol. 136, Issue 2
  • DOI: 10.1021/ja4102979

New isoreticular metal-organic framework materials for high hydrogen storage capacity
journal, December 2005

  • Sagara, Tatsuhiko; Ortony, Julia; Ganz, Eric
  • The Journal of Chemical Physics, Vol. 123, Issue 21
  • DOI: 10.1063/1.2133734

Ab initio carbon capture in open-site metal–organic frameworks
journal, August 2012

  • Dzubak, Allison L.; Lin, Li-Chiang; Kim, Jihan
  • Nature Chemistry, Vol. 4, Issue 10
  • DOI: 10.1038/nchem.1432

Metal–organic framework materials as catalysts
journal, January 2009

  • Lee, JeongYong; Farha, Omar K.; Roberts, John
  • Chemical Society Reviews, Vol. 38, Issue 5, p. 1450-1459
  • DOI: 10.1039/b807080f

Engineering of Band Gap in Metal–Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation
journal, February 2014

  • Pham, Hung Q.; Mai, Toan; Pham-Tran, Nguyen-Nguyen
  • The Journal of Physical Chemistry C, Vol. 118, Issue 9
  • DOI: 10.1021/jp405997r

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks
journal, December 2014

  • Bao, Yi; Martin, Richard L.; Simon, Cory M.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 1
  • DOI: 10.1021/jp5123486

Stepwise Synthesis of Metal–Organic Frameworks Replacement of Structural Organic Linkers
journal, July 2011

  • Burnett, Brandon J.; Barron, Paul M.; Hu, Chunhua
  • Journal of the American Chemical Society, Vol. 133, Issue 26, p. 9984-9987
  • DOI: 10.1021/ja201911v

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals
journal, October 2014

  • Chung, Yongchul G.; Camp, Jeffrey; Haranczyk, Maciej
  • Chemistry of Materials, Vol. 26, Issue 21
  • DOI: 10.1021/cm502594j

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
journal, January 2011

  • Goerigk, Lars; Grimme, Stefan
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 14
  • DOI: 10.1039/c0cp02984j

Extension of the Universal Force Field to Metal–Organic Frameworks
journal, January 2014

  • Addicoat, Matthew A.; Vankova, Nina; Akter, Ismot Farjana
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 2
  • DOI: 10.1021/ct400952t

Norm-Conserving Pseudopotentials
journal, November 1979


Investigation of SO2 gas adsorption in metal–organic frameworks by molecular simulation
journal, August 2014


Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials
journal, March 2009

  • Keskin, Seda; Liu, Jinchen; Rankin, Rees B.
  • Industrial & Engineering Chemistry Research, Vol. 48, Issue 5
  • DOI: 10.1021/ie800666s

Luminescent multifunctional lanthanides-based metal–organic frameworks
journal, January 2011

  • Rocha, João; Carlos, Luís D.; Paz, Filipe A. Almeida
  • Chem. Soc. Rev., Vol. 40, Issue 2
  • DOI: 10.1039/C0CS00130A

Parameter-free calculations of X-ray spectra with FEFF9
journal, January 2010

  • Rehr, John J.; Kas, Joshua J.; Vila, Fernando D.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 21
  • DOI: 10.1039/b926434e

Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects
journal, August 2014

  • Wahiduzzaman, Mohammad; Walther, Christian F. J.; Heine, Thomas
  • The Journal of Chemical Physics, Vol. 141, Issue 6
  • DOI: 10.1063/1.4892670

Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides
journal, February 2013

  • Isegawa, Miho; Wang, Bo; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct300845q

Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis
journal, December 2008

  • Coombes, David S.; Corà, Furio; Mellot-Draznieks, Caroline
  • The Journal of Physical Chemistry C, Vol. 113, Issue 2
  • DOI: 10.1021/jp809408x

Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory
journal, April 2009

  • Venkataramanan, Natarajan Sathiyamoorthy; Sahara, Ryoji; Mizuseki, Hiroshi
  • International Journal of Molecular Sciences, Vol. 10, Issue 4
  • DOI: 10.3390/ijms10041601

The unique rht-MOF platform, ideal for pinpointing the functionalization and CO 2 adsorption relationship
journal, January 2012

  • Luebke, Ryan; Eubank, Jarrod F.; Cairns, Amy J.
  • Chem. Commun., Vol. 48, Issue 10
  • DOI: 10.1039/C1CC15962C

Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations?
journal, August 2010

  • Keskin, Seda; van Heest, Timothy M.; Sholl, David S.
  • ChemSusChem, Vol. 3, Issue 8
  • DOI: 10.1002/cssc.201000114

Characterization of Lewis Acid Sites in Metal−Organic Frameworks Using Density Functional Theory
journal, November 2009

  • Liu, Dahuan; Zhong, Chongli
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 1
  • DOI: 10.1021/jz900055k

Influences of lithium doping and fullerene impregnation on hydrogen storage in metal organic frameworks
journal, October 2013


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Water Cluster Confinement and Methane Adsorption in the Hydrophobic Cavities of a Fluorinated Metal–Organic Framework
journal, August 2013

  • Nijem, Nour; Canepa, Pieremanuele; Kaipa, Ushasree
  • Journal of the American Chemical Society, Vol. 135, Issue 34
  • DOI: 10.1021/ja400754p

The effect of SO2 on CO2 capture in zeolitic imidazolate frameworks
journal, January 2013

  • Ding, Lifeng; Yazaydin, A. Ozgur
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 28
  • DOI: 10.1039/c3cp51003d

Inhomogeneous Electron Gas
journal, March 1973


Screened Electrostatic Interactions in Molecular Mechanics
journal, September 2014

  • Wang, Bo; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 10
  • DOI: 10.1021/ct5005142

Computational study of hydrogen binding by metal-organic framework-5
journal, January 2004

  • Sagara, Tatsuhiko; Klassen, James; Ganz, Eric
  • The Journal of Chemical Physics, Vol. 121, Issue 24
  • DOI: 10.1063/1.1809608

Sulfation of metal–organic frameworks: Opportunities for acid catalysis and proton conductivity
journal, July 2011

  • Goesten, Maarten G.; Juan-Alcañiz, Jana; Ramos-Fernandez, Enrique V.
  • Journal of Catalysis, Vol. 281, Issue 1
  • DOI: 10.1016/j.jcat.2011.04.015

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
journal, September 2011

  • Getman, Rachel B.; Bae, Youn-Sang; Wilmer, Christopher E.
  • Chemical Reviews, Vol. 112, Issue 2, p. 703-723
  • DOI: 10.1021/cr200217c

How Hydration Drastically Improves Adsorption Selectivity for CO2 over CH4 in the Flexible Chromium Terephthalate MIL-53
journal, November 2006

  • Llewellyn, Philip L.; Bourrelly, Sandrine; Serre, Christian
  • Angewandte Chemie International Edition, Vol. 45, Issue 46
  • DOI: 10.1002/anie.200602278

Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO 2 Affinity by Metal Substitution
journal, March 2012

  • Park, Joonho; Kim, Heejin; Han, Sang Soo
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 7
  • DOI: 10.1021/jz300047n

Free energy barriers for CO 2 and N 2 in zeolite NaKA: an ab initio molecular dynamics approach
journal, January 2014

  • Mace, Amber; Laasonen, Kari; Laaksonen, Aatto
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 1
  • DOI: 10.1039/C3CP52821A

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
journal, July 2008

  • Mosey, Nicholas J.; Liao, Peilin; Carter, Emily A.
  • The Journal of Chemical Physics, Vol. 129, Issue 1
  • DOI: 10.1063/1.2943142

Improving the Hydrogen-Adsorption Properties of a Hydroxy-Modified MIL-53(Al) Structural Analogue by Lithium Doping
journal, June 2009

  • Himsl, Dieter; Wallacher, Dirk; Hartmann, Martin
  • Angewandte Chemie International Edition, Vol. 48, Issue 25
  • DOI: 10.1002/anie.200806203

A long-range correction scheme for generalized-gradient-approximation exchange functionals
journal, August 2001

  • Iikura, Hisayoshi; Tsuneda, Takao; Yanai, Takeshi
  • The Journal of Chemical Physics, Vol. 115, Issue 8
  • DOI: 10.1063/1.1383587

Tuning CO 2 Selective Adsorption over N 2 and CH 4 in UiO-67 Analogues through Ligand Functionalization
journal, August 2014

  • Wang, Bin; Huang, Hongliang; Lv, Xiu-Liang
  • Inorganic Chemistry, Vol. 53, Issue 17
  • DOI: 10.1021/ic5013473

Step-by-Step Route for the Synthesis of Metal−Organic Frameworks
journal, December 2007

  • Shekhah, Osama; Wang, Hui; Kowarik, Stefan
  • Journal of the American Chemical Society, Vol. 129, Issue 49, p. 15118-15119
  • DOI: 10.1021/ja076210u

Thermal Expansion of Supported and Freestanding Graphene: Lattice Constant versus Interatomic Distance
journal, March 2011


Comparative Guest, Thermal, and Mechanical Breathing of the Porous Metal Organic Framework MIL-53(Cr): A Computational Exploration Supported by Experiments
journal, June 2012

  • Ghoufi, A.; Subercaze, A.; Ma, Q.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 24
  • DOI: 10.1021/jp303686m

Ti 3+ -, V 2+/3+ -, Cr 2+/3+ -, Mn 2+ -, and Fe 2+ -Substituted MOF-5 and Redox Reactivity in Cr- and Fe-MOF-5
journal, August 2013

  • Brozek, Carl K.; Dincă, Mircea
  • Journal of the American Chemical Society, Vol. 135, Issue 34
  • DOI: 10.1021/ja4064475

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF
journal, September 2014

  • Bristow, Jessica K.; Tiana, Davide; Walsh, Aron
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 10
  • DOI: 10.1021/ct500515h

Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials
journal, February 2015

  • Schmidt, J. R.; Yu, Kuang; McDaniel, Jesse G.
  • Accounts of Chemical Research, Vol. 48, Issue 3
  • DOI: 10.1021/ar500272n

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Water Adsorption in Flexible Gallium-Based MIL-53 Metal–Organic Framework
journal, March 2014

  • Coudert, François-Xavier; Ortiz, Aurélie U.; Haigis, Volker
  • The Journal of Physical Chemistry C, Vol. 118, Issue 10
  • DOI: 10.1021/jp412433a

Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units
journal, February 2005

  • Rosi, Nathaniel L.; Kim, Jaheon; Eddaoudi, Mohamed
  • Journal of the American Chemical Society, Vol. 127, Issue 5, p. 1504-1518
  • DOI: 10.1021/ja045123o

A density-functional model of the dispersion interaction
journal, October 2005

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 123, Issue 15
  • DOI: 10.1063/1.2065267

Metal–organic frameworks as high-potential adsorbents for liquid-phase separations of olefins, alkylnaphthalenes and dichlorobenzenes
journal, January 2009

  • Alaerts, Luc; Maes, Michael; van der Veen, Monique A.
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 16
  • DOI: 10.1039/b823233d

ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Adsorption Deformation and Structural Transitions in Metal–Organic Frameworks: From the Unit Cell to the Crystal
journal, September 2013

  • Coudert, François-Xavier; Boutin, Anne; Fuchs, Alain H.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 19
  • DOI: 10.1021/jz4013849

Crystal Structures and Properties of Large Protonated Water Clusters Encapsulated by Metal−Organic Frameworks
journal, March 2010

  • Duan, Chunying; Wei, Meilin; Guo, Dong
  • Journal of the American Chemical Society, Vol. 132, Issue 10
  • DOI: 10.1021/ja907023c

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003


The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
journal, October 1996

  • van Lenthe, E.; Snijders, J. G.; Baerends, E. J.
  • The Journal of Chemical Physics, Vol. 105, Issue 15
  • DOI: 10.1063/1.472460

Engineering Metal Organic Frameworks for Heterogeneous Catalysis
journal, August 2010

  • Corma, A.; García, H.; Llabrés i Xamena, F. X.
  • Chemical Reviews, Vol. 110, Issue 8, p. 4606-4655
  • DOI: 10.1021/cr9003924

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds
journal, August 2013

  • Zhang, Wenjing; Truhlar, Donald G.; Tang, Mingsheng
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 9
  • DOI: 10.1021/ct400418u

Improving Hydrogen Storage Capacity of MOF by Functionalization of the Organic Linker with Lithium Atoms
journal, June 2008

  • Klontzas, Emmanouel; Mavrandonakis, Andreas; Tylianakis, Emmanuel
  • Nano Letters, Vol. 8, Issue 6
  • DOI: 10.1021/nl072941g

A Luminescent Metal-Organic Framework with Lewis Basic Pyridyl Sites for the Sensing of Metal Ions
journal, January 2009

  • Chen, Banglin; Wang, Liangbo; Xiao, Yunqing
  • Angewandte Chemie International Edition, Vol. 48, Issue 3
  • DOI: 10.1002/anie.200805101

Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
journal, March 2011

  • Grimme, Stefan
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
  • DOI: 10.1002/wcms.30

Prediction of Water Adsorption in Copper-Based Metal–Organic Frameworks Using Force Fields Derived from Dispersion-Corrected DFT Calculations
journal, April 2013

  • Zang, Ji; Nair, Sankar; Sholl, David S.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 15
  • DOI: 10.1021/jp310497u

Coordination chemistry of tetrazolate-5-carboxylate with manganese(ii): synthesis, structure and magnetism
journal, January 2009

  • Jia, Qin-Xiang; Sun, Wei-Wei; Yao, Cheng-Fu
  • Dalton Transactions, Issue 15
  • DOI: 10.1039/b818915c

Liquid phase separation of 1-butene from 2-butenes on all-silica zeolite RUB-41
journal, January 2008

  • Tijsebaert, Bart; Varszegi, Csaba; Gies, Hermann
  • Chemical Communications, Issue 21
  • DOI: 10.1039/b719463c

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework
journal, January 2012

  • Huang, Liangliang; Joshi, Kaushik L.; Duin, Adri C. T. van
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 32
  • DOI: 10.1039/c2cp41511a

Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66
journal, December 2012

  • Vilhelmsen, Lasse B.; Sholl, David S.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 24
  • DOI: 10.1021/jz301806b

Modular Chemistry: Secondary Building Units as a Basis for the Design of Highly Porous and Robust Metal−Organic Carboxylate Frameworks
journal, April 2001

  • Eddaoudi, Mohamed; Moler, David B.; Li, Hailian
  • Accounts of Chemical Research, Vol. 34, Issue 4, p. 319-330
  • DOI: 10.1021/ar000034b

Synthesis, Structure and Magnetism of Metal-Organic Framework Materials with Doubly Pillared Layers
journal, November 2006

  • Jia, Hong-Peng; Li, Wei; Ju, Zhan-Feng
  • European Journal of Inorganic Chemistry, Vol. 2006, Issue 21
  • DOI: 10.1002/ejic.200600445

Catalysis of Transesterification by a Nonfunctionalized Metal−Organic Framework: Acido-Basicity at the External Surface of ZIF-8 Probed by FTIR and ab Initio Calculations
journal, September 2010

  • Chizallet, Céline; Lazare, Sandrine; Bazer-Bachi, Delphine
  • Journal of the American Chemical Society, Vol. 132, Issue 35
  • DOI: 10.1021/ja103365s

A long-range-corrected time-dependent density functional theory
journal, May 2004

  • Tawada, Yoshihiro; Tsuneda, Takao; Yanagisawa, Susumu
  • The Journal of Chemical Physics, Vol. 120, Issue 18
  • DOI: 10.1063/1.1688752

Homogeneity of flexible metal–organic frameworks containing mixed linkers
journal, January 2012

  • Lescouet, Tristan; Kockrick, Emanuel; Bergeret, Gérard
  • Journal of Materials Chemistry, Vol. 22, Issue 20
  • DOI: 10.1039/c2jm15966j

Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
journal, November 2010

  • Grajciar, Lukáš; Bludský, Ota; Nachtigall, Petr
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 23
  • DOI: 10.1021/jz101378z

Chiral Co(II) Metal–Organic Framework in the Heterogeneous Catalytic Oxidation of Alkenes under Aerobic and Anaerobic Conditions
journal, January 2014

  • Tuci, Giulia; Giambastiani, Giuliano; Kwon, Stephanie
  • ACS Catalysis, Vol. 4, Issue 3
  • DOI: 10.1021/cs401003d

Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations
journal, May 2010

  • Cauët, Emilie; Bogatko, Stuart; Weare, John H.
  • The Journal of Chemical Physics, Vol. 132, Issue 19
  • DOI: 10.1063/1.3421542

The binding nature of light hydrocarbons on Fe/MOF-74 for gas separation
journal, January 2013

  • Kim, Heejin; Park, Joonho; Jung, Yousung
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 45
  • DOI: 10.1039/c3cp52980k

Nature and Tunability of Enhanced Hydrogen Binding in Metal−Organic Frameworks with Exposed Transition Metal Sites
journal, May 2008

  • Zhou, Wei; Yildirim, Taner
  • The Journal of Physical Chemistry C, Vol. 112, Issue 22
  • DOI: 10.1021/jp803350y

Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study
journal, May 2013

  • Liu, Ying-Ya; Decadt, Roel; Bogaerts, Thomas
  • The Journal of Physical Chemistry C, Vol. 117, Issue 21
  • DOI: 10.1021/jp402154q

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)
journal, September 2010

  • Walker, Andrew M.; Civalleri, Bartolomeo; Slater, Ben
  • Angewandte Chemie International Edition, Vol. 49, Issue 41
  • DOI: 10.1002/anie.201002413

H 2 storage in isostructural UiO-67 and UiO-66 MOFs
journal, January 2012

  • Chavan, Sachin; Vitillo, Jenny G.; Gianolio, Diego
  • Phys. Chem. Chem. Phys., Vol. 14, Issue 5
  • DOI: 10.1039/C1CP23434J

Luminescent Functional Metal–Organic Frameworks
journal, June 2011

  • Cui, Yuanjing; Yue, Yanfeng; Qian, Guodong
  • Chemical Reviews, Vol. 112, Issue 2
  • DOI: 10.1021/cr200101d

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
journal, June 2010


Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992

  • Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
  • The Journal of Chemical Physics, Vol. 96, Issue 2
  • DOI: 10.1063/1.462209

Separation of Hydrocarbons with a Microporous Metal-Organic Framework
journal, January 2006

  • Pan, Long; Olson, David H.; Ciemnolonski, Lauren R.
  • Angewandte Chemie International Edition, Vol. 45, Issue 4
  • DOI: 10.1002/anie.200503503

A Large Protonated Water Cluster H + (H 2 O) 27 in a 3D Metal−Organic Framework
journal, October 2006

  • Wei, Meilin; He, Cheng; Hua, Weijie
  • Journal of the American Chemical Society, Vol. 128, Issue 41
  • DOI: 10.1021/ja0611184

Computational study of the effect of organic linkers on natural gas upgrading in metal–organic frameworks
journal, May 2010


On the correlation energy of graphite
journal, December 1992

  • Stoll, Hermann
  • The Journal of Chemical Physics, Vol. 97, Issue 11
  • DOI: 10.1063/1.463415

Introduction to Metal–Organic Frameworks
journal, September 2011

  • Zhou, Hong-Cai; Long, Jeffrey R.; Yaghi, Omar M.
  • Chemical Reviews, Vol. 112, Issue 2, p. 673-674
  • DOI: 10.1021/cr300014x

Heats of Adsorption for Seven Gases in Three Metal−Organic Frameworks: Systematic Comparison of Experiment and Simulation
journal, July 2009

  • Farrusseng, David; Daniel, Cécile; Gaudillère, Cyril
  • Langmuir, Vol. 25, Issue 13
  • DOI: 10.1021/la900283t

QM/MM Methods for Biomolecular Systems
journal, January 2009

  • Senn, Hans Martin; Thiel, Walter
  • Angewandte Chemie International Edition, Vol. 48, Issue 7
  • DOI: 10.1002/anie.200802019

Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers
journal, April 2008

  • Greathouse, Jeffery A.; Allendorf, Mark D.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 15
  • DOI: 10.1021/jp076853w

Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks
journal, January 2015

  • McDaniel, Jesse G.; Li, Song; Tylianakis, Emmanouil
  • The Journal of Physical Chemistry C, Vol. 119, Issue 6
  • DOI: 10.1021/jp511674w

Hydrogen Storage in Microporous Metal-Organic Frameworks
journal, May 2003

  • Rosi, Nathaniel L.; Eckert, Juergen; Eddaoudi, Mohamed
  • Science, Vol. 300, Issue 5622, p. 1127-1129
  • DOI: 10.1126/science.1083440

Probing Adsorption Interactions in Metal–Organic Frameworks using X-ray Spectroscopy
journal, November 2013

  • Drisdell, Walter S.; Poloni, Roberta; McDonald, Thomas M.
  • Journal of the American Chemical Society, Vol. 135, Issue 48
  • DOI: 10.1021/ja408972f

Ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations
journal, October 2007


Interaction of Small Gases with the Unsaturated Metal Centers of the HKUST-1 Metal Organic Framework
journal, July 2013

  • Supronowicz, Barbara; Mavrandonakis, Andreas; Heine, Thomas
  • The Journal of Physical Chemistry C, Vol. 117, Issue 28
  • DOI: 10.1021/jp4018037

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
journal, March 2014

  • Lin, Li-Chiang; Lee, Kyuho; Gagliardi, Laura
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct500094w

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
journal, January 2012

  • Wen, Shuhao; Nanda, Kaushik; Huang, Yuanhang
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 21
  • DOI: 10.1039/c2cp23949c

The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
journal, December 1999

  • Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2
  • DOI: 10.1007/s002140050523

Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory
journal, September 1996

  • Olsen, Jeppe; Christiansen, Ove; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 105, Issue 12
  • DOI: 10.1063/1.472352

Water adsorption characteristics of novel materials for heat transformation applications
journal, September 2010


Band Gap Engineering of Paradigm MOF-5
journal, April 2014

  • Yang, Li-Ming; Fang, Guo-Yong; Ma, Jing
  • Crystal Growth & Design, Vol. 14, Issue 5
  • DOI: 10.1021/cg500243s

Characterization of the Thermodynamic Stability of Solvated Metal–Organic Framework Polymorphs Using Molecular Simulations
journal, September 2013

  • Gee, Jason A.; Sholl, David S.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 40
  • DOI: 10.1021/jp405774e

High-throughput computational screening of metal–organic frameworks
journal, January 2014

  • Colón, Yamil J.; Snurr, Randall Q.
  • Chem. Soc. Rev., Vol. 43, Issue 16
  • DOI: 10.1039/C4CS00070F

A Combined Charge and Energy Decomposition Scheme for Bond Analysis
journal, March 2009

  • Mitoraj, Mariusz P.; Michalak, Artur; Ziegler, Tom
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct800503d

Time-dependent density-functional theory for molecules and molecular solids
journal, November 2009


Dynamic correlation
journal, April 2001


Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations
journal, November 2013

  • Luo, Sijie; Averkiev, Boris; Yang, Ke R.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 1
  • DOI: 10.1021/ct400712k

Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74
journal, July 2012

  • Vilhelmsen, Lasse B.; Walton, Krista S.; Sholl, David S.
  • Journal of the American Chemical Society, Vol. 134, Issue 30
  • DOI: 10.1021/ja305004a

Theoretical Investigations on the Chemical Bonding, Electronic Structure, And Optical Properties of the Metal−Organic Framework MOF-5
journal, November 2010

  • Yang, Li-Ming; Vajeeston, Ponniah; Ravindran, Ponniah
  • Inorganic Chemistry, Vol. 49, Issue 22
  • DOI: 10.1021/ic100694w

High H 2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations
journal, August 2008

  • Han, Sang Soo; Goddard, William A.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 35
  • DOI: 10.1021/jp800832b

Are Zr 6 -based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse
journal, January 2014

  • Mondloch, Joseph E.; Katz, Michael J.; Planas, Nora
  • Chemical Communications, Vol. 50, Issue 64
  • DOI: 10.1039/C4CC02401J

A new parametrization of exchange–correlation generalized gradient approximation functionals
journal, April 2001

  • Boese, A. Daniel; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 114, Issue 13
  • DOI: 10.1063/1.1347371

Hybrid porous solids past, present, future
journal, January 2008

  • Férey, Gérard
  • Chem. Soc. Rev., Vol. 37, Issue 1, p. 191-214
  • DOI: 10.1039/B618320B

Gas Storage in Nanoporous Materials
journal, June 2008

  • Morris, Russell E.; Wheatley, Paul S.
  • Angewandte Chemie International Edition, Vol. 47, Issue 27
  • DOI: 10.1002/anie.200703934

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998

  • Tozer, David J.; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 109, Issue 23
  • DOI: 10.1063/1.477711

Local hybrid functionals
journal, January 2003

  • Jaramillo, Juanita; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 3
  • DOI: 10.1063/1.1528936

Synthesis and hydrogen storage studies of metal−organic framework UiO-66
journal, September 2013


Screening of hypothetical metal–organic frameworks for H 2 storage
journal, January 2014

  • Gomez, Diego A.; Toda, Jordi; Sastre, German
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 35
  • DOI: 10.1039/C4CP01848F

Lithium‐Functionalized Metal–Organic Frameworks that Show >10 wt % H 2 Uptake at Ambient Temperature
journal, June 2013

  • Han, Sang Soo; Jung, Dong Hyun; Choi, Seung‐Hoon
  • ChemPhysChem, Vol. 14, Issue 12
  • DOI: 10.1002/cphc.201300225

Design Requirements for Metal-Organic Frameworks as Hydrogen Storage Materials
journal, November 2007

  • Frost, Houston; Snurr, Randall Q.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 50
  • DOI: 10.1021/jp076657p

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
journal, December 2014

  • Carlson, Rebecca K.; Li Manni, Giovanni; Sonnenberger, Andrew L.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 1
  • DOI: 10.1021/ct5008235

Adsorption of CO 2 , CH 4 , and N 2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
journal, February 2010

  • Pérez-Pellitero, Javier; Amrouche, Hedi; Siperstein, Flor R.
  • Chemistry - A European Journal, Vol. 16, Issue 5
  • DOI: 10.1002/chem.200902144

Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands
journal, January 2011

  • Averkiev, Boris B.; Truhlar, Donald G.
  • Catalysis Science & Technology, Vol. 1, Issue 8
  • DOI: 10.1039/c1cy00227a

A Survey of the Theory of Ferromagnetism
journal, January 1945


Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
journal, March 2015

  • McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian
  • Nature, Vol. 519, Issue 7543
  • DOI: 10.1038/nature14327

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
journal, November 2008

  • Hohenstein, Edward G.; Chill, Samuel T.; Sherrill, C. David
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 12
  • DOI: 10.1021/ct800308k

A Prototype for Graphene Material Simulation:  Structures and Interaction Potentials of Coronene Dimers
journal, February 2008

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 11
  • DOI: 10.1021/jp710918f

Band Gap Modulations in UiO Metal–Organic Frameworks
journal, September 2013

  • Flage−Larsen, Espen; Røyset, Arne; Cavka, Jasmina Hafizovic
  • The Journal of Physical Chemistry C, Vol. 117, Issue 40
  • DOI: 10.1021/jp405335q

Understanding the many-body expansion for large systems. I. Precision considerations
journal, July 2014

  • Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 141, Issue 1
  • DOI: 10.1063/1.4885846

Relativistic quantum chemistry: the multiconfigurational approach
journal, January 2004

  • Roos, Bj�rn O.; Malmqvist, Per-�ke
  • Physical Chemistry Chemical Physics, Vol. 6, Issue 11
  • DOI: 10.1039/b401472n

Adsorption of Gases in Multimolecular Layers
journal, February 1938

  • Brunauer, Stephen; Emmett, P. H.; Teller, Edward
  • Journal of the American Chemical Society, Vol. 60, Issue 2, p. 309-319
  • DOI: 10.1021/ja01269a023

From microscopic insights of H2 adsorption to uptake estimations in MOFs
journal, January 2011

  • Gomez, Diego A.; Sastre, German
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 37
  • DOI: 10.1039/c1cp21865d

Accurate Ab Initio-Based Force Field for Predictive CO 2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs
journal, September 2012

  • Han, Sang Soo; Kim, Daejin; Jung, Dong Hyun
  • The Journal of Physical Chemistry C, Vol. 116, Issue 38
  • DOI: 10.1021/jp307865n

Magnesium Nanocrystals Embedded in a Metal-Organic Framework: Hybrid Hydrogen Storage with Synergistic Effect on Physi- and Chemisorption
journal, September 2012

  • Lim, Dae-Woon; Yoon, Ji Woong; Ryu, Keun Yong
  • Angewandte Chemie International Edition, Vol. 51, Issue 39
  • DOI: 10.1002/anie.201206055