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

Journal Article · · Chemical Reviews
DOI:https://doi.org/10.1021/cr500551h· OSTI ID:1193084
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  1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
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Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
FG02-12ER16362; SC0008688
OSTI ID:
1193084
Journal Information:
Chemical Reviews, Journal Name: Chemical Reviews Vol. 115 Journal Issue: 12; ISSN 0009-2665
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 209 works
Citation information provided by
Web of Science

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Stepwise adsorption in a mesoporous metal–organic framework: experimental and computational analysis journal January 2012
Scandium-Decorated MOF-5 as Potential Candidates for Room-Temperature Hydrogen Storage: A Solution for the Clustering Problem in MOFs journal August 2012
Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature journal December 2005
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen journal July 2001
Ruthenium Complexation in an Aluminium Metal-Organic Framework and Its Application in Alcohol Oxidation Catalysis journal October 2012
The Chemistry and Applications of Metal-Organic Frameworks journal August 2013
A post-Hartree–Fock model of intermolecular interactions journal July 2005
A novel correction scheme for DFT: A combined vdW-DF/CCSD(T) approach journal July 2013
New Aldol type Reaction journal September 1973
Does functionalisation enhance CO 2 uptake in interpenetrated MOFs? An examination of the IRMOF-9 series journal January 2014
Nanoballs: nanoscale faceted polyhedra with large windows and cavities journal January 2001
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
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  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2012.0476
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Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region journal January 2001
Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases journal February 2014
Gas storage in porous metal–organic frameworks for clean energy applications journal January 2010
Amino-based metal-organic frameworks as stable, highly active basic catalysts journal January 2009
Synthesis, properties, and magnetism–structure relationship of lanthanide-based metal–organic frameworks with (ethylenedithio)acetic acid journal January 2014
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
Synthesis of metal-organic frameworks: A mini review journal August 2013
Computational Design of Porous Organic Frameworks for High-Capacity Hydrogen Storage by Incorporating Lithium Tetrazolide Moieties journal September 2010
Comparative DFT Study of van der Waals Complexes:  Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers journal April 2006
Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles journal January 2014
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
Separating Xylene Isomers by Commensurate Stacking of p -Xylene within Channels of MAF-X8 journal June 2014
Crystal Engineering of NLO Materials Based on Metal−Organic Coordination Networks journal July 2002
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
Post-Synthesis Alkoxide Formation Within Metal−Organic Framework Materials: A Strategy for Incorporating Highly Coordinatively Unsaturated Metal Ions
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  • Journal of the American Chemical Society, Vol. 131, Issue 11, p. 3866-3868 https://doi.org/10.1021/ja809954r
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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
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
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites journal May 2014
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
Recent developments in first-principles force fields for molecules in nanoporous materials journal January 2014
Selective Binding of O 2 over N 2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites journal September 2011
X-Ray Absorption Spectra of Water from First Principles Calculations journal May 2006
Bond Orbitals from Chemical Valence Theory journal March 2008
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory journal February 2013
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes March 1998
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal July 2007
First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers journal August 2013
Influence of Connectivity and Porosity on Ligand-Based Luminescence in Zinc Metal−Organic Frameworks journal June 2007
Metal-organic frameworks journal January 2003
Effect of the nature of the metal on the breathing steps in MOFs with dynamic frameworks journal January 2008
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
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation journal June 2013
A Microporous Metal–Organic Framework for Gas-Chromatographic Separation of Alkanes journal February 2006
Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal–organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba) journal January 2012
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Adsorption of hydrogen sulphide on Metal-Organic Frameworks journal January 2013
Perfluoroalkane Functionalization of NU-1000 via Solvent-Assisted Ligand Incorporation: Synthesis and CO2 Adsorption Studies
  • Deria, Pravas; Mondloch, Joseph E.; Tylianakis, Emmanuel
  • Journal of the American Chemical Society, Vol. 135, Issue 45, p. 16801-16804 https://doi.org/10.1021/ja408959g
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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
Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach journal December 2009
Synthesis and Characterization of Metal–Organic Framework-74 Containing 2, 4, 6, 8, and 10 Different Metals journal May 2014
Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage journal January 2002
Metal–organic frameworks—prospective industrial applications journal January 2006
Synthesis and Hydrogen Storage Properties of Be 12 (OH) 12 (1,3,5-benzenetribenzoate) 4 journal October 2009
Computational and Experimental Studies on the Adsorption of CO, N 2 , and CO 2 on Mg-MOF-74 journal June 2010
Microporous Metal-Organic Frameworks with High Gas Sorption and Separation Capacity journal April 2007
A Simple, Exact Density-Functional-Theory Embedding Scheme journal July 2012
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
Structure–activity relationships of simple molecules adsorbed on CPO-27-Ni metal–organic framework: In situ experiments vs. theory journal March 2012
Ligand-Assisted Enhancement of CO 2 Capture in Metal–Organic Frameworks journal April 2012
Tuning the Ferroelectric Polarization in a Multiferroic Metal–Organic Framework journal November 2013
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
Comment on “How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?” journal February 2013
Dimethylammonium copper formate [(CH 3 ) 2 NH 2 ]Cu(HCOO) 3 : A metal-organic framework with quasi-one-dimensional antiferromagnetism and magnetostriction journal June 2013
Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential journal May 2012
The merits of the frozen-density embedding scheme to model solvatochromic shifts journal March 2005
Mechanism of Preferential Adsorption of SO 2 into Two Microporous Paddle Wheel Frameworks M(bdc)(ted) 0.5 journal November 2013
Time-Dependent Density Functional Theory journal June 2004
Computational design of metal–organic frameworks for aniline recovery from aqueous solution journal January 2013
Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials journal April 2011
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
Strong CO2 Binding in a Water-Stable, Triazolate-Bridged Metal−Organic Framework Functionalized with Ethylenediamine
  • Demessence, Aude; D’Alessandro, Deanna M.; Foo, Maw Lin
  • Journal of the American Chemical Society, Vol. 131, Issue 25, p. 8784-8786 https://doi.org/10.1021/ja903411w
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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
Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology journal January 2013
Quantum Mechanics of Many-Electron Systems journal April 1929
Effect of Functionalized Linker on CO 2 Binding in Zeolitic Imidazolate Frameworks: Density Functional Theory Study journal August 2012
Metal−Organic Frameworks:  Structural, Energetic, Electronic, and Mechanical Properties journal July 2007
Rational Design, Synthesis, Purification, and Activation of Metal−Organic Framework Materials journal August 2010
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
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
Potential applications of metal-organic frameworks journal December 2009
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
Porous Metal−Organic Polyhedra:  25 Å Cuboctahedron Constructed from 12 Cu2(CO2)4 Paddle-Wheel Building Blocks journal May 2001
Electronic structure and properties of isoreticular metal-organic frameworks: The case of M-IRMOF1 (M=Zn, Cd, Be, Mg, and Ca) journal September 2005
How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities? journal October 2012
Photophysical properties of Kuratowski-type coordination compounds [MIIZn4Cl4(Me2bta)6] (MII = Zn or Ru) featuring long-lived excited electronic states journal January 2011
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
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
Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate journal December 2012
Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration journal August 2012
In Situ Infrared Spectroscopic and Gravimetric Characterisation of the Solvent Removal and Dehydroxylation of the Metal Organic Frameworks UiO-66 and UiO-67 journal May 2013
Molecular simulation of hydrogen adsorption in metal-organic frameworks journal March 2010
Stress-Based Model for the Breathing of Metal−Organic Frameworks journal November 2009
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
Linker Conformation Effects on the Band Gap in Metal–Organic Frameworks journal February 2014
Flexible and Rigid Amine-Functionalized Microporous Frameworks Based on Different Secondary Building Units: Supramolecular Isomerism, Selective CO 2 Capture, and Catalysis journal March 2014
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
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
CO Adsorption on a Mixed-Valence Ruthenium Metal–Organic Framework Studied by UHV-FTIR Spectroscopy and DFT Calculations journal March 2013
Fundamental Aspects of H 2 S Adsorption on CPO-27-Ni journal July 2013
The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes journal January 2012
Supermolecular Building Blocks (SBBs) for the Design and Synthesis of Highly Porous Metal-Organic Frameworks journal February 2008
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
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
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
Insights into Adsorption of NH 3 on HKUST-1 Metal–Organic Framework: A Multitechnique Approach journal September 2012
Umbrella sampling: Umbrella sampling journal May 2011
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
Electron Correlation Effects in Molecules journal January 1996
Many-electron self-interaction error in approximate density functionals journal November 2006
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior journal October 2007
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
Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption journal January 2011
Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach journal June 2014
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
Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal–organic frameworks: a combination of molecular simulations and microcalorimetry/gravimetry measurements journal January 2010
A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability
  • Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni
  • Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851 https://doi.org/10.1021/ja8057953
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Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra journal November 2000
Computing vibrational spectra from ab initio molecular dynamics journal January 2013
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
Embedded density functional theory for covalently bonded and strongly interacting subsystems journal April 2011
MOF-Supported Selective Ethylene Dimerization Single-Site Catalysts through One-Pot Postsynthetic Modification journal March 2013
Porous Metal–Organic Frameworks for Gas Storage and Separation: What, How, and Why? journal September 2014
Multifunctional metal–organic frameworks constructed from meta-benzenedicarboxylate units journal January 2014
Tunability of Band Gaps in Metal–Organic Frameworks journal July 2012
An alternative strategy to construct Fe( ii )-based MOFs with multifarious structures and magnetic behaviors journal January 2014
Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide journal January 2009
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
Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites journal September 2011
Hydrogen Sorption in Functionalized Metal−Organic Frameworks
  • Rowsell, Jesse L. C.; Millward, Andrew R.; Park, Kyo Sung
  • Journal of the American Chemical Society, Vol. 126, Issue 18, p. 5666-5667 https://doi.org/10.1021/ja049408c
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Neutron Powder Diffraction Study of D 2 Sorption in Cu 3 (1,3,5-benzenetricarboxylate) 2 journal December 2006
Assessing the Purity of Metal−Organic Frameworks Using Photoluminescence: MOF-5, ZnO Quantum Dots, and Framework Decomposition journal October 2010
Water Effects on Postcombustion CO 2 Capture in Mg-MOF-74 journal February 2013
Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga) journal August 2014
Dynamic magnetic MOFs journal January 2013
Investigating the Gas Sorption Mechanism in an rht -Metal–Organic Framework through Computational Studies journal December 2013
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
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
Hybrid functionals based on a screened Coulomb potential journal May 2003
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal December 1992
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
Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations journal January 2014
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N 2 and CH 4 journal December 2013
New isoreticular metal-organic framework materials for high hydrogen storage capacity journal December 2005
Ab initio carbon capture in open-site metal–organic frameworks journal August 2012
Metal–organic framework materials as catalysts journal January 2009
Engineering of Band Gap in Metal–Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation journal February 2014
In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks journal December 2014
Stepwise Synthesis of Metal–Organic Frameworks Replacement of Structural Organic Linkers journal July 2011
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals journal October 2014
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions journal January 2011
Extension of the Universal Force Field to Metal–Organic Frameworks journal January 2014
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
Luminescent multifunctional lanthanides-based metal–organic frameworks journal January 2011
Parameter-free calculations of X-ray spectra with FEFF9 journal January 2010
Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects journal August 2014
Computational screening of porous carbons, zeolites, and metal organic frameworks for desulfurization and decarburization of biogas, natural gas, and flue gas journal February 2013
Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides journal February 2013
Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis journal December 2008
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
The unique rht-MOF platform, ideal for pinpointing the functionalization and CO 2 adsorption relationship journal January 2012
Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations? journal August 2010
Characterization of Lewis Acid Sites in Metal−Organic Frameworks Using Density Functional Theory journal November 2009
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
Water Cluster Confinement and Methane Adsorption in the Hydrophobic Cavities of a Fluorinated Metal–Organic Framework journal August 2013
The effect of SO2 on CO2 capture in zeolitic imidazolate frameworks journal January 2013
Inhomogeneous Electron Gas journal March 1973
Screened Electrostatic Interactions in Molecular Mechanics journal September 2014
Computational study of hydrogen binding by metal-organic framework-5 journal January 2004
Sulfation of metal–organic frameworks: Opportunities for acid catalysis and proton conductivity journal July 2011
Anion-Directed Synthesis of Metal−Organic Frameworks Based on 2-Picolinate Cu(II) Complexes:  A Ferromagnetic Alternating Chain and Two Unprecedented Ferromagnetic Fish Backbone Chains journal December 2007
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks journal September 2011
How Hydration Drastically Improves Adsorption Selectivity for CO2 over CH4 in the Flexible Chromium Terephthalate MIL-53 journal November 2006
Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO 2 Affinity by Metal Substitution journal March 2012
Free energy barriers for CO 2 and N 2 in zeolite NaKA: an ab initio molecular dynamics approach journal January 2014
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
Improving the Hydrogen-Adsorption Properties of a Hydroxy-Modified MIL-53(Al) Structural Analogue by Lithium Doping journal June 2009
A long-range correction scheme for generalized-gradient-approximation exchange functionals journal August 2001
Tuning CO 2 Selective Adsorption over N 2 and CH 4 in UiO-67 Analogues through Ligand Functionalization journal August 2014
Step-by-Step Route for the Synthesis of Metal−Organic Frameworks journal December 2007
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
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
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF journal September 2014
Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials journal February 2015
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
Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units journal February 2005
A density-functional model of the dispersion interaction journal October 2005
Metal–organic frameworks as high-potential adsorbents for liquid-phase separations of olefins, alkylnaphthalenes and dichlorobenzenes journal January 2009
ReaxFF:  A Reactive Force Field for Hydrocarbons journal October 2001
Adsorption Deformation and Structural Transitions in Metal–Organic Frameworks: From the Unit Cell to the Crystal journal September 2013
Crystal Structures and Properties of Large Protonated Water Clusters Encapsulated by Metal−Organic Frameworks journal March 2010
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
Engineering Metal Organic Frameworks for Heterogeneous Catalysis journal August 2010
Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds journal August 2013
Improving Hydrogen Storage Capacity of MOF by Functionalization of the Organic Linker with Lithium Atoms journal June 2008
A Luminescent Metal-Organic Framework with Lewis Basic Pyridyl Sites for the Sensing of Metal Ions journal January 2009
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections journal March 2011
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal April 1997
Prediction of Water Adsorption in Copper-Based Metal–Organic Frameworks Using Force Fields Derived from Dispersion-Corrected DFT Calculations journal April 2013
Coordination chemistry of tetrazolate-5-carboxylate with manganese(ii): synthesis, structure and magnetism journal January 2009
Liquid phase separation of 1-butene from 2-butenes on all-silica zeolite RUB-41 journal January 2008
Accurate Prediction of Methane Adsorption in a Metal–Organic Framework with Unsaturated Metal Sites by Direct Implementation of an ab Initio Derived Potential Energy Surface in GCMC Simulation journal October 2011
ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework journal January 2012
Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66 journal December 2012
Modular Chemistry: Secondary Building Units as a Basis for the Design of Highly Porous and Robust Metal−Organic Carboxylate Frameworks journal April 2001
Syntheses, Structures, and Photoluminescent and Magnetic Studies of Metal−Organic Frameworks Assembled with 5-Sulfosalicylic Acid and 1,4-Bis(imidazol-1-ylmethyl)-benzene journal February 2007
Synthesis, Structure and Magnetism of Metal-Organic Framework Materials with Doubly Pillared Layers journal November 2006
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
A long-range-corrected time-dependent density functional theory journal May 2004
Homogeneity of flexible metal–organic frameworks containing mixed linkers journal January 2012
Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF journal November 2010
Chiral Co(II) Metal–Organic Framework in the Heterogeneous Catalytic Oxidation of Alkenes under Aerobic and Anaerobic Conditions journal January 2014
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
The binding nature of light hydrocarbons on Fe/MOF-74 for gas separation journal January 2013
Nature and Tunability of Enhanced Hydrogen Binding in Metal−Organic Frameworks with Exposed Transition Metal Sites journal May 2008
Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study journal May 2013
Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al) journal September 2010
H 2 storage in isostructural UiO-67 and UiO-66 MOFs journal January 2012
Luminescent Functional Metal–Organic Frameworks journal June 2011
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
Separation of Hydrocarbons with a Microporous Metal-Organic Framework journal January 2006
A Large Protonated Water Cluster H + (H 2 O) 27 in a 3D Metal−Organic Framework journal October 2006
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
Introduction to Metal–Organic Frameworks journal September 2011
Heats of Adsorption for Seven Gases in Three Metal−Organic Frameworks: Systematic Comparison of Experiment and Simulation journal July 2009
Electrostatic-Field-Induced Enhancement of Gas Mixture Separation in Metal-Organic Frameworks: A Computational Study journal June 2006
QM/MM Methods for Biomolecular Systems journal January 2009
Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers journal April 2008
Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks journal January 2015
Hydrogen Storage in Microporous Metal-Organic Frameworks journal May 2003
Probing Adsorption Interactions in Metal–Organic Frameworks using X-ray Spectroscopy journal November 2013
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
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks journal March 2014
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties journal January 2012
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
  • Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2 https://doi.org/10.1007/s002140050523
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