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

Title: Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Abstract

Metal–organic frameworks (MOF) are a versatile family of mesoporous materials that can be used as solid supports to design well-defined catalytic sites. Herein we employ density functional theory (DFT) to evaluate first-row transition metals deposited on the MOF NU-1000 for acceptorless alcohol dehydrogenation, a reaction of great interest in hydrogen production and storage. The proposed mechanism we report reveals that the MOF support plays an active role in proton-transfer processes. The computational screening of first-row transition metals highlights Ni- and Co-derivatives as potential catalysts for the title reaction.

Authors:
 [1];  [1];  [1];  [1]
  1. Univ. of Minnesota, Minneapolis, MN (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1388759
Grant/Contract Number:  
SC0012702
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 43; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); materials and chemistry by design; synthesis (novel materials)

Citation Formats

Ortuño, Manuel A., Bernales, Varinia, Gagliardi, Laura, and Cramer, Christopher J. Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation. United States: N. p., 2016. Web. doi:10.1021/acs.jpcc.6b06381.
Ortuño, Manuel A., Bernales, Varinia, Gagliardi, Laura, & Cramer, Christopher J. Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation. United States. https://doi.org/10.1021/acs.jpcc.6b06381
Ortuño, Manuel A., Bernales, Varinia, Gagliardi, Laura, and Cramer, Christopher J. Mon . "Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation". United States. https://doi.org/10.1021/acs.jpcc.6b06381. https://www.osti.gov/servlets/purl/1388759.
@article{osti_1388759,
title = {Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation},
author = {Ortuño, Manuel A. and Bernales, Varinia and Gagliardi, Laura and Cramer, Christopher J.},
abstractNote = {Metal–organic frameworks (MOF) are a versatile family of mesoporous materials that can be used as solid supports to design well-defined catalytic sites. Herein we employ density functional theory (DFT) to evaluate first-row transition metals deposited on the MOF NU-1000 for acceptorless alcohol dehydrogenation, a reaction of great interest in hydrogen production and storage. The proposed mechanism we report reveals that the MOF support plays an active role in proton-transfer processes. The computational screening of first-row transition metals highlights Ni- and Co-derivatives as potential catalysts for the title reaction.},
doi = {10.1021/acs.jpcc.6b06381},
journal = {Journal of Physical Chemistry. C},
number = 43,
volume = 120,
place = {United States},
year = {Mon Oct 10 00:00:00 EDT 2016},
month = {Mon Oct 10 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 33 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

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

Hydrogen Storage in Metal–Organic Frameworks
journal, September 2011

  • Suh, Myunghyun Paik; Park, Hye Jeong; Prasad, Thazhe Kootteri
  • Chemical Reviews, Vol. 112, Issue 2, p. 782-835
  • DOI: 10.1021/cr200274s

Metal–Organic Frameworks for Separations
journal, September 2011

  • Li, Jian-Rong; Sculley, Julian; Zhou, Hong-Cai
  • Chemical Reviews, Vol. 112, Issue 2, p. 869-932
  • DOI: 10.1021/cr200190s

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

Metal–Organic Frameworks for Air Purification of Toxic Chemicals
journal, April 2014

  • DeCoste, Jared B.; Peterson, Gregory W.
  • Chemical Reviews, Vol. 114, Issue 11
  • DOI: 10.1021/cr4006473

Destruction of chemical warfare agents using metal–organic frameworks
journal, March 2015

  • Mondloch, Joseph E.; Katz, Michael J.; Isley III, William C.
  • Nature Materials, Vol. 14, Issue 5
  • DOI: 10.1038/nmat4238

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

Metal-Organic Frameworks: Opportunities for Catalysis
journal, September 2009

  • Farrusseng, David; Aguado, Sonia; Pinel, Catherine
  • Angewandte Chemie International Edition, Vol. 48, Issue 41
  • DOI: 10.1002/anie.200806063

Metal–organic frameworks as catalysts: the role of metal active sites
journal, January 2013

  • Valvekens, Pieterjan; Vermoortele, Frederik; De Vos, Dirk
  • Catalysis Science & Technology, Vol. 3, Issue 6
  • DOI: 10.1039/c3cy20813c

Metal–organic frameworks: versatile heterogeneous catalysts for efficient catalytic organic transformations
journal, January 2015

  • Chughtai, Adeel H.; Ahmad, Nazir; Younus, Hussein A.
  • Chemical Society Reviews, Vol. 44, Issue 19
  • DOI: 10.1039/C4CS00395K

Origin of highly active metal–organic framework catalysts: defects? Defects!
journal, January 2016

  • Canivet, J.; Vandichel, M.; Farrusseng, D.
  • Dalton Transactions, Vol. 45, Issue 10
  • DOI: 10.1039/C5DT03522H

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

Discovery, development, and functionalization of Zr( iv )-based metal–organic frameworks
journal, January 2012


Chemical, thermal and mechanical stabilities of metal–organic frameworks
journal, February 2016


Synthesis Modulation as a Tool To Increase the Catalytic Activity of Metal–Organic Frameworks: The Unique Case of UiO-66(Zr)
journal, July 2013

  • Vermoortele, Frederik; Bueken, Bart; Le Bars, Gaëlle
  • Journal of the American Chemical Society, Vol. 135, Issue 31
  • DOI: 10.1021/ja405078u

Vapor-Phase Metalation by Atomic Layer Deposition in a Metal–Organic Framework
journal, May 2013

  • Mondloch, Joseph E.; Bury, Wojciech; Fairen-Jimenez, David
  • Journal of the American Chemical Society, Vol. 135, Issue 28, p. 10294-10297
  • DOI: 10.1021/ja4050828

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

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

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition
journal, June 2015


A Hafnium-Based Metal–Organic Framework as a Nature-Inspired Tandem Reaction Catalyst
journal, October 2015

  • Beyzavi, M. Hassan; Vermeulen, Nicolaas A.; Howarth, Ashlee J.
  • Journal of the American Chemical Society, Vol. 137, Issue 42
  • DOI: 10.1021/jacs.5b08440

Synthetic Access to Atomically Dispersed Metals in Metal–Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach
journal, February 2016


Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal–Organic Framework
journal, February 2016

  • Li, Zhanyong; Schweitzer, Neil M.; League, Aaron B.
  • Journal of the American Chemical Society, Vol. 138, Issue 6
  • DOI: 10.1021/jacs.5b12515

Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes
journal, June 2015

  • Yang, Dong; Odoh, Samuel O.; Wang, Timothy C.
  • Journal of the American Chemical Society, Vol. 137, Issue 23, p. 7391-7396
  • DOI: 10.1021/jacs.5b02956

Cooperative Cluster Metalation and Ligand Migration in Zirconium Metal-Organic Frameworks
journal, October 2015

  • Yuan, Shuai; Chen, Ying-Pin; Qin, Junsheng
  • Angewandte Chemie International Edition, Vol. 54, Issue 49
  • DOI: 10.1002/anie.201505625

The Give and Take of Alcohol Activation
journal, August 2010


Applications of Acceptorless Dehydrogenation and Related Transformations in Chemical Synthesis
journal, July 2013


Dehydrogenation as a Substrate-Activating Strategy in Homogeneous Transition-Metal Catalysis
journal, February 2010

  • Dobereiner, Graham E.; Crabtree, Robert H.
  • Chemical Reviews, Vol. 110, Issue 2
  • DOI: 10.1021/cr900202j

Hydrogen generation from formic acid and alcohols using homogeneous catalysts
journal, January 2010

  • Johnson, Tarn C.; Morris, David J.; Wills, Martin
  • Chem. Soc. Rev., Vol. 39, Issue 1
  • DOI: 10.1039/B904495G

Molecular catalysts for hydrogen production from alcohols
journal, January 2014

  • Trincado, Monica; Banerjee, Dipshikha; Grützmacher, Hansjörg
  • Energy Environ. Sci., Vol. 7, Issue 8
  • DOI: 10.1039/C4EE00389F

Direct Synthesis of Amides from Alcohols and Amines with Liberation of H2
journal, August 2007

  • Gunanathan, C.; Ben-David, Y.; Milstein, D.
  • Science, Vol. 317, Issue 5839, p. 790-792
  • DOI: 10.1126/science.1145295

Low-temperature aqueous-phase methanol dehydrogenation to hydrogen and carbon dioxide
journal, February 2013

  • Nielsen, Martin; Alberico, Elisabetta; Baumann, Wolfgang
  • Nature, Vol. 495, Issue 7439
  • DOI: 10.1038/nature11891

Catalyzed Dehydrogenative Coupling of Primary Alcohols with Water, Methanol, or Amines
journal, January 2009

  • Zweifel, Theo; Naubron, Jean-Valère; Grützmacher, Hansjörg
  • Angewandte Chemie International Edition, Vol. 48, Issue 3
  • DOI: 10.1002/anie.200804757

Dehydrogenative Oxidation of Alcohols in Aqueous Media Using Water-Soluble and Reusable Cp*Ir Catalysts Bearing a Functional Bipyridine Ligand
journal, February 2012

  • Kawahara, Ryoko; Fujita, Ken-ichi; Yamaguchi, Ryohei
  • Journal of the American Chemical Society, Vol. 134, Issue 8
  • DOI: 10.1021/ja210857z

Osmium and Ruthenium Catalysts for Dehydrogenation of Alcohols
journal, July 2011

  • Bertoli, Marcello; Choualeb, Aldjia; Lough, Alan J.
  • Organometallics, Vol. 30, Issue 13
  • DOI: 10.1021/om200437n

Selective Hydrogen Production from Methanol with a Defined Iron Pincer Catalyst under Mild Conditions
journal, December 2013

  • Alberico, Elisabetta; Sponholz, Peter; Cordes, Christoph
  • Angewandte Chemie International Edition, Vol. 52, Issue 52
  • DOI: 10.1002/anie.201307224

A Molecular Iron Catalyst for the Acceptorless Dehydrogenation and Hydrogenation of N-Heterocycles
journal, June 2014

  • Chakraborty, Sumit; Brennessel, William W.; Jones, William D.
  • Journal of the American Chemical Society, Vol. 136, Issue 24
  • DOI: 10.1021/ja504523b

Fe-Catalyzed Acceptorless Dehydrogenation of Secondary Benzylic Alcohols
journal, July 2014

  • Song, Hansoo; Kang, Byungjoon; Hong, Soon Hyeok
  • ACS Catalysis, Vol. 4, Issue 9
  • DOI: 10.1021/cs5007316

Well-Defined Iron Catalysts for the Acceptorless Reversible Dehydrogenation-Hydrogenation of Alcohols and Ketones
journal, October 2014

  • Chakraborty, Sumit; Lagaditis, Paraskevi O.; Förster, Moritz
  • ACS Catalysis, Vol. 4, Issue 11
  • DOI: 10.1021/cs5009656

Base-Free Methanol Dehydrogenation Using a Pincer-Supported Iron Compound and Lewis Acid Co-catalyst
journal, March 2015

  • Bielinski, Elizabeth A.; Förster, Moritz; Zhang, Yuanyuan
  • ACS Catalysis, Vol. 5, Issue 4
  • DOI: 10.1021/acscatal.5b00137

Reversible catalytic dehydrogenation of alcohols for energy storage
journal, January 2015

  • Bonitatibus, Peter J.; Chakraborty, Sumit; Doherty, Mark D.
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 6
  • DOI: 10.1073/pnas.1420199112

Cobalt-Catalyzed Acceptorless Alcohol Dehydrogenation: Synthesis of Imines from Alcohols and Amines
journal, January 2013

  • Zhang, Guoqi; Hanson, Susan K.
  • Organic Letters, Vol. 15, Issue 3
  • DOI: 10.1021/ol303479f

Understanding the Mechanisms of Cobalt-Catalyzed Hydrogenation and Dehydrogenation Reactions
journal, May 2013

  • Zhang, Guoqi; Vasudevan, Kalyan V.; Scott, Brian L.
  • Journal of the American Chemical Society, Vol. 135, Issue 23
  • DOI: 10.1021/ja402679a

Acceptorless, Reversible Dehydrogenation and Hydrogenation of N -Heterocycles with a Cobalt Pincer Catalyst
journal, September 2015


A Single Nickel Catalyst for the Acceptorless Dehydrogenation of Alcohols and Hydrogenation of Carbonyl Compounds
journal, October 2015


A comparative computationally study about the defined m(II) pincer hydrogenation catalysts (m = fe, ru, os)
journal, May 2015

  • Jiao, Haijun; Junge, Kathrin; Alberico, Elisabetta
  • Journal of Computational Chemistry, Vol. 37, Issue 2
  • DOI: 10.1002/jcc.23944

Metal-Ligand Cooperation
journal, September 2015

  • Khusnutdinova, Julia R.; Milstein, David
  • Angewandte Chemie International Edition, Vol. 54, Issue 42
  • DOI: 10.1002/anie.201503873

Computational Mechanistic Study of the Hydrogenation and Dehydrogenation Reactions Catalyzed by Cobalt Pincer Complexes
journal, December 2015


Heterogeneous cobalt catalysts for the acceptorless dehydrogenation of alcohols
journal, January 2013

  • Shimizu, Ken-ichi; Kon, Kenichi; Seto, Mayumi
  • Green Chem., Vol. 15, Issue 2
  • DOI: 10.1039/C2GC36555C

Dehydrogenation of Cyclohexanol to Cyclohexanone on Supported Nickel Catalysts
journal, May 1989

  • Uemichi, Yoshio; Sakai, Takeshi; Kanazuka, Takaji
  • Chemistry Letters, Vol. 18, Issue 5
  • DOI: 10.1246/cl.1989.777

Copper nanoparticles on hydrotalcite as a heterogeneous catalyst for oxidant-free dehydrogenation of alcohols
journal, January 2008

  • Mitsudome, Takato; Mikami, Yusuke; Ebata, Kaori
  • Chemical Communications, Issue 39
  • DOI: 10.1039/b809012b

Synergistic Catalysis of Metal–Organic Framework-Immobilized Au–Pd Nanoparticles in Dehydrogenation of Formic Acid for Chemical Hydrogen Storage
journal, August 2011

  • Gu, Xiaojun; Lu, Zhang-Hui; Jiang, Hai-Long
  • Journal of the American Chemical Society, Vol. 133, Issue 31
  • DOI: 10.1021/ja200122f

Amine-Functionalized MIL-125 with Imbedded Palladium Nanoparticles as an Efficient Catalyst for Dehydrogenation of Formic Acid at Ambient Temperature
journal, October 2013

  • Martis, Martin; Mori, Kohsuke; Fujiwara, Kensei
  • The Journal of Physical Chemistry C, Vol. 117, Issue 44
  • DOI: 10.1021/jp4069027

An efficient room temperature core–shell AgPd@MOF catalyst for hydrogen production from formic acid
journal, January 2015


Functionalized Ruthenium–Phosphine Metal–Organic Framework for Continuous Vapor-Phase Dehydrogenation of Formic Acid
journal, November 2015

  • Beloqui Redondo, Amaia; Morel, Flavien L.; Ranocchiari, Marco
  • ACS Catalysis, Vol. 5, Issue 12
  • DOI: 10.1021/acscatal.5b01987

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
journal, April 2015

  • Odoh, Samuel O.; Cramer, Christopher J.; Truhlar, Donald G.
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr500551h

Computational characterization and prediction of metal–organic framework properties
journal, January 2016


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

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

Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH 2 metal organic frameworks
journal, November 2015


Active site engineering in UiO-66 type metal–organic frameworks by intentional creation of defects: a theoretical rationalization
journal, January 2015

  • Vandichel, Matthias; Hajek, Julianna; Vermoortele, Frederik
  • CrystEngComm, Vol. 17, Issue 2
  • DOI: 10.1039/C4CE01672F

Dynamic acidity in defective UiO-66
journal, January 2016


Evaluation of Brønsted acidity and proton topology in Zr- and Hf-based metal–organic frameworks using potentiometric acid–base titration
journal, January 2016

  • Klet, Rachel C.; Liu, Yangyang; Wang, Timothy C.
  • Journal of Materials Chemistry A, Vol. 4, Issue 4
  • DOI: 10.1039/C5TA07687K

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

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

Density Functionals with Broad Applicability in Chemistry
journal, February 2008

  • Zhao, Yan; Truhlar, Donald G.
  • Accounts of Chemical Research, Vol. 41, Issue 2
  • DOI: 10.1021/ar700111a

Applications and validations of the Minnesota density functionals
journal, January 2011


Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods
journal, May 2008

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 17
  • DOI: 10.1021/jp7112363

Energy-adjustedab initio pseudopotentials for the second and third row transition elements
journal, January 1990

  • Andrae, D.; H�u�ermann, U.; Dolg, M.
  • Theoretica Chimica Acta, Vol. 77, Issue 2
  • DOI: 10.1007/BF01114537

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527

The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973

  • Hariharan, P. C.; Pople, J. A.
  • Theoretica Chimica Acta, Vol. 28, Issue 3
  • DOI: 10.1007/BF00533485

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
journal, December 2011

  • Ribeiro, Raphael F.; Marenich, Aleksandr V.; Cramer, Christopher J.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 49
  • DOI: 10.1021/jp205508z

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009

  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
  • DOI: 10.1021/jp810292n

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

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

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


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

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

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988


Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001

Protonation of transition-metal hydrides: a not so simple process
journal, January 2009

  • Besora, Maria; Lledós, Agustí; Maseras, Feliu
  • Chemical Society Reviews, Vol. 38, Issue 4
  • DOI: 10.1039/b608404b

Experimental and Computational Studies of Hydrogen Bonding and Proton Transfer to [Cp*Fe(dppe)H]
journal, December 2004

  • Belkova, Natalia V.; Collange, Edmond; Dub, Pavel
  • Chemistry - A European Journal, Vol. 11, Issue 3
  • DOI: 10.1002/chem.200400700

How to Conceptualize Catalytic Cycles? The Energetic Span Model
journal, February 2011

  • Kozuch, Sebastian; Shaik, Sason
  • Accounts of Chemical Research, Vol. 44, Issue 2
  • DOI: 10.1021/ar1000956

The Rate-Determining Step is Dead. Long Live the Rate-Determining State!
journal, April 2011


Parabolic tunneling calculations
journal, March 1981

  • Skodje, Rex T.; Truhlar, Donald G.
  • The Journal of Physical Chemistry, Vol. 85, Issue 6
  • DOI: 10.1021/j150606a003

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks
journal, January 2015

  • Nazarian, Dalar; Ganesh, P.; Sholl, David S.
  • Journal of Materials Chemistry A, Vol. 3, Issue 44
  • DOI: 10.1039/C5TA03864B

Works referencing / citing this record:

Rational Design of Catalytic Centers in Crystalline Frameworks
journal, June 2018


Metal–organic and covalent organic frameworks as single-site catalysts
journal, January 2017

  • Rogge, S. M. J.; Bavykina, A.; Hajek, J.
  • Chemical Society Reviews, Vol. 46, Issue 11
  • DOI: 10.1039/c7cs00033b

Mechanistic insights into CO 2 cycloaddition of styrene oxide on paddle-wheel metal clusters: a theoretical study
journal, January 2019

  • Sirijaraensre, Jakkapan
  • New Journal of Chemistry, Vol. 43, Issue 29
  • DOI: 10.1039/c9nj02566a

Acceptorless dehydrogenative coupling reactions with alcohols over heterogeneous catalysts
journal, January 2018

  • Hakim Siddiki, S. M. A.; Toyao, Takashi; Shimizu, Ken-ichi
  • Green Chemistry, Vol. 20, Issue 13
  • DOI: 10.1039/c8gc00451j

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
journal, October 2018

  • Vogiatzis, Konstantinos D.; Polynski, Mikhail V.; Kirkland, Justin K.
  • Chemical Reviews, Vol. 119, Issue 4
  • DOI: 10.1021/acs.chemrev.8b00361