Stability and degradation mechanisms of metal–organic frameworks containing the Zr6O4(OH)4 secondary building unit
|
journal
|
January 2013 |
Understanding Water Adsorption in Cu−BTC Metal−Organic Frameworks
|
journal
|
September 2008 |
Interaction of Hydrogen with MOF-5
|
journal
|
October 2005 |
An Amine-Functionalized MIL-53 Metal−Organic Framework with Large Separation Power for CO 2 and CH 4
|
journal
|
May 2009 |
Li-decorated metal organic framework 5: A route to achieving a suitable hydrogen storage medium
|
journal
|
December 2007 |
Fluorous Metal−Organic Frameworks for High-Density Gas Adsorption
|
journal
|
December 2007 |
Semiempirical hybrid density functional with perturbative second-order correlation
|
journal
|
January 2006 |
A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory
|
journal
|
November 2003 |
Metal−Organic Frameworks with Functional Pores for Recognition of Small Molecules
|
journal
|
August 2010 |
Interplay of Metal Node and Amine Functionality in NH 2 -MIL-53: Modulating Breathing Behavior through Intra-framework Interactions
|
journal
|
August 2012 |
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 |
Theoretical assessment of the elastic constants and hydrogen storage capacity of some metal-organic framework materials
|
journal
|
August 2006 |
Exceptional Mechanical Stability of Highly Porous Zirconium Metal–Organic Framework UiO-66 and Its Important Implications
|
journal
|
March 2013 |
Interaction of Various Gas Molecules with Paddle-Wheel-Type Open Metal Sites of Porous Coordination Polymers: Theoretical Investigation
|
journal
|
February 2014 |
Investigation of structure and dynamics of the hydrated metal–organic framework MIL-53(Cr) using first-principles molecular dynamics
|
journal
|
January 2013 |
Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites
|
journal
|
November 2009 |
Hydrogen storage in metal–organic frameworks
|
journal
|
January 2009 |
Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8
|
journal
|
September 2013 |
Accurate description of van der Waals complexes by density functional theory including empirical corrections
|
journal
|
January 2004 |
Electronic Effects of Linker Substitution on Lewis Acid Catalysis with Metal-Organic Frameworks
|
journal
|
April 2012 |
Magnetic and luminescence properties of Cu(II), Cu(II)4O4 core, and Cd(II) mixed-ligand metal–organic frameworks constructed from 1,2-bis(1,2,4-triazol-4-yl)ethane and benzene-1,3,5-tricarboxylate
|
journal
|
May 2009 |
TD-DFT benchmarks: A review
|
journal
|
April 2013 |
Metal Alkoxide Functionalization in Metal−Organic Frameworks for Enhanced Ambient-Temperature Hydrogen Storage
|
journal
|
December 2010 |
Luminescent metal–organic frameworks
|
journal
|
January 2009 |
Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies
|
journal
|
May 2011 |
On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53
|
journal
|
May 2013 |
Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
|
journal
|
June 2012 |
Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach: Two-Component Relativistic Density Functional Calculations
|
journal
|
April 2002 |
Understanding the Preferential Adsorption of CO 2 over N 2 in a Flexible Metal–Organic Framework
|
journal
|
August 2011 |
Deadwood in configuration spaces. II. Singles + doubles and singles + doubles + triples + quadruples spaces
|
journal
|
April 2002 |
Luminescent Properties of Metal–Organic Framework MOF-5: Relativistic Time-Dependent Density Functional Theory Investigations
|
journal
|
November 2012 |
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 |
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 |
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 |
A Chromium Terephthalate-Based Solid with Unusually Large Pore Volumes and Surface Area
|
journal
|
September 2005 |
Highly Selective Adsorption and Separation of Aniline/Phenol from Aqueous Solutions by Microporous MIL-53(Al): A Combined Experimental and Computational Study
|
journal
|
October 2014 |
A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals
|
journal
|
January 2013 |
Hydrogen Storage in a Prototypical Zeolitic Imidazolate Framework-8
|
journal
|
May 2007 |
Engineering the Optical Response of the Titanium-MIL-125 Metal–Organic Framework through Ligand Functionalization
|
journal
|
July 2013 |
Catalysis with Metal Nanoparticles Immobilized within the Pores of Metal–Organic Frameworks
|
journal
|
March 2014 |
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
- Serre, Christian; Millange, Franck; Thouvenot, Christelle
-
Journal of the American Chemical Society, Vol. 124, Issue 45, p. 13519-13526
https://doi.org/10.1021/ja0276974
|
journal
|
November 2002 |
Electronic and vibrational properties of a MOF-5 metal–organic framework: ZnO quantum dot behaviour
|
journal
|
January 2004 |
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 |
Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg2(dobpdc)
|
journal
|
April 2012 |
Large-scale screening of hypothetical metal–organic frameworks
|
journal
|
November 2011 |
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 |
A quantitative structure activity relationship approach to probe the influence of the functionalization on the drug encapsulation of porous metal-organic frameworks
|
journal
|
July 2012 |
Screened Electrostatically Embedded Many-Body Method
|
journal
|
August 2011 |
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 |
Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆
|
journal
|
June 2010 |
Metal−Organic Framework MIL-101 for Adsorption and Effect of Terminal Water Molecules: From Quantum Mechanics to Molecular Simulation
|
journal
|
June 2010 |
Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks
|
journal
|
May 2008 |
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
|
journal
|
December 2010 |
Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
|
journal
|
July 2011 |
Analyzing the frequency shift of physiadsorbed CO in metal organic framework materials
|
journal
|
February 2012 |
Microporous Metal−Organic Frameworks Formed in a Stepwise Manner from Luminescent Building Blocks
|
journal
|
August 2006 |
The Molecular Pathway to ZIF-7 Microrods Revealed by In Situ Time-Resolved Small- and Wide-Angle X-Ray Scattering, Quick-Scanning Extended X-Ray Absorption Spectroscopy, and DFT Calculations
|
journal
|
April 2013 |
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
|
journal
|
December 2006 |
Noble Gas Adsorption in Metal–Organic Frameworks Containing Open Metal Sites
- Perry, John J.; Teich-McGoldrick, Stephanie L.; Meek, Scott T.
-
The Journal of Physical Chemistry C, Vol. 118, Issue 22, p. 11685-11698
https://doi.org/10.1021/jp501495f
|
journal
|
May 2014 |
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 |
Properties of CO adsorbed in ZSM5 zeolite: Density functional theory study using the embedding scheme based on electron density partitioning
|
journal
|
September 2001 |
Chemical accuracy for the van der Waals density functional
|
journal
|
December 2009 |
Highly Porous and Stable Metal−Organic Frameworks: Structure Design and Sorption Properties
|
journal
|
February 2000 |
Quantitatively Probing the Al Distribution in Zeolites
|
journal
|
May 2014 |
Reticular synthesis and the design of new materials
|
journal
|
June 2003 |
Chiral Magnetic Metal-Organic Frameworks of Dimetal Subunits: Magnetism Tuning by Mixed-Metal Compositions of the Solid Solutions
|
journal
|
September 2006 |
A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation
|
journal
|
November 2013 |
Catalysis by metal–organic frameworks: fundamentals and opportunities
|
journal
|
January 2011 |
New V IV -Based Metal–Organic Framework Having Framework Flexibility and High CO 2 Adsorption Capacity
|
journal
|
December 2012 |
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 |
The generalized active space concept in multiconfigurational self-consistent field methods
|
journal
|
July 2011 |
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 |
Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture
|
journal
|
April 2011 |
Enhanced Near-Infrared−Luminescence in an Erbium Tetrafluoroterephthalate Framework
|
journal
|
October 2006 |
Establishing Microporosity in Open Metal−Organic Frameworks: Gas Sorption Isotherms for Zn(BDC) (BDC = 1,4-Benzenedicarboxylate)
|
journal
|
August 1998 |
Stabilization of Scandium Terephthalate MOFs against Reversible Amorphization and Structural Phase Transition by Guest Uptake at Extreme Pressure
|
journal
|
June 2014 |
Density Functional Methods for Fast Screening of Metal–Organic Frameworks for Hydrogen Storage
|
journal
|
February 2015 |
Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
|
journal
|
January 2006 |
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 |
A Density Functional Theory Study of Hydrogen Adsorption in MOF-5
|
journal
|
September 2005 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
|
journal
|
July 2004 |
Binding energies of hydrogen molecules to isoreticular metal-organic framework materials
|
journal
|
July 2005 |
Enhanced H2 Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions
|
journal
|
November 2008 |
Amine Scrubbing for CO2 Capture
|
journal
|
September 2009 |
A Polarizable and Transferable PHAST N 2 Potential for Use in Materials Simulation
|
journal
|
November 2013 |
Magnetic nanoporous coordination polymers
|
journal
|
January 2004 |
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 |
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 |
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
|
journal
|
July 2013 |
Density‐functional thermochemistry. III. The role of exact exchange
|
journal
|
April 1993 |
Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds
|
journal
|
April 2007 |
On Demand: The Singular rht Net, an Ideal Blueprint for the Construction of a Metal-Organic Framework (MOF) Platform
|
journal
|
September 2012 |
MOFs as catalysts: Activity, reusability and shape-selectivity of a Pd-containing MOF
|
journal
|
September 2007 |
Applications of magnetic metal–organic framework composites
|
journal
|
January 2013 |
Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations
|
journal
|
January 2014 |
3-D Lanthanide Metal-Organic Frameworks: Structure, Photoluminescence, and Magnetism
|
journal
|
February 2009 |
Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks
|
journal
|
September 2011 |
Higher-accuracy van der Waals density functional
|
journal
|
August 2010 |
Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources
|
journal
|
September 2009 |
The effects of electronic polarization on water adsorption in metal-organic frameworks: H 2 O in MIL-53(Cr)
|
journal
|
August 2012 |
Solvent-free synthesis of a microporous metal–organic framework
|
journal
|
January 2006 |
Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal–Organic Frameworks: Implications for CO 2 Adsorption and Separation
|
journal
|
September 2012 |
De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities
|
journal
|
September 2010 |
Different Adsorption Behaviors of Methane and Carbon Dioxide in the Isotypic Nanoporous Metal Terephthalates MIL-53 and MIL-47
|
journal
|
October 2005 |
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 |
A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation
- Beyzavi, M. Hassan; Klet, Rachel C.; Tussupbayev, Samat
-
Journal of the American Chemical Society, Vol. 136, Issue 45, p. 15861-15864
https://doi.org/10.1021/ja508626n
|
journal
|
October 2014 |
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
- Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
-
Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
https://doi.org/10.1021/ct200866d
|
journal
|
February 2012 |
Functionalized MOFs for Enhanced CO 2 Capture
|
journal
|
July 2010 |
A DFT study of IRMOF-3 catalysed Knoevenagel condensation
|
journal
|
January 2011 |
Interpenetration of Metal Organic Frameworks for Carbon Dioxide Capture and Hydrogen Purification: Good or Bad?
|
journal
|
December 2012 |
Reversible Structural Transition in MIL-53 with Large Temperature Hysteresis
|
journal
|
September 2008 |
A Luminescent Microporous Metal-Organic Framework for the Fast and Reversible Detection of High Explosives
|
journal
|
January 2009 |
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 |
Adsorption of Propane and Propylene on CuBTC Metal–Organic Framework: Combined Theoretical and Experimental Investigation
|
journal
|
May 2013 |
Design and synthesis of an exceptionally stable and highly porous metal-organic framework
|
journal
|
November 1999 |
Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method
|
journal
|
October 2014 |
High H2 Adsorption in a Microporous Metal-Organic Framework with Open Metal Sites
|
journal
|
July 2005 |
Understanding the Anomalous Alkane Selectivity of ZIF-7 in the Separation of Light Alkane/Alkene Mixtures
|
journal
|
July 2011 |
An Efficient synthesis of Weinreb amides and ketones via palladium nanoparticles on ZIF-8 catalysed carbonylative coupling
|
journal
|
January 2014 |
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 |
Origins of CH 4 /CO 2 Adsorption Selectivity in Zeolitic Imidazolate Frameworks: A van der Waals Density Functional Study
|
journal
|
July 2013 |
A Luminescent Mixed-Lanthanide Metal–Organic Framework Thermometer
|
journal
|
February 2012 |
A time-dependent density functional theory study on the effect of electronic excited-state hydrogen bonding on luminescent MOFs
|
journal
|
January 2013 |
Thermodynamic Methods and Models to Study Flexible Metal-Organic Frameworks
|
journal
|
January 2011 |
Metal-Organic Framework MIL-101 for High-Resolution Gas-Chromatographic Separation of Xylene Isomers and Ethylbenzene
|
journal
|
January 2010 |
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 |
Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
Continuous transition between Brillouin–Wigner and Rayleigh–Schrödinger perturbation theory, generalized Bloch equation, and Hilbert space multireference coupled cluster
|
journal
|
June 2003 |
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 |
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 |
Modification of the Mg/DOBDC MOF with Amines to Enhance CO 2 Adsorption from Ultradilute Gases
|
journal
|
April 2012 |
Flexible metal–organic frameworks
|
journal
|
January 2014 |
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 |
Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
|
journal
|
April 2011 |
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
Dielectric Relaxation Processes, Electronic Structure, and Band Gap Engineering of MFU-4-type Metal-Organic Frameworks: Towards a Rational Design of Semiconducting Microporous Materials
|
journal
|
March 2014 |
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework
|
journal
|
January 2006 |
Can Metal–Organic Framework Separate 1-Butene from Butene Isomers?
|
journal
|
January 2014 |
Temperature-Induced Structural Transitions in the Gallium-Based MIL-53 Metal–Organic Framework
|
journal
|
April 2013 |
Metal–Organic Frameworks and Self-Assembled Supramolecular Coordination Complexes: Comparing and Contrasting the Design, Synthesis, and Functionality of Metal–Organic Materials
|
journal
|
November 2012 |
Modeling Water and Ammonia Adsorption in Hydrophobic Metal–Organic Frameworks: Single Components and Mixtures
|
journal
|
December 2013 |
Separation of CO 2 from CH 4 Using Mixed-Ligand Metal−Organic Frameworks
|
journal
|
August 2008 |
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO 2 -benzene complex
|
journal
|
March 2014 |
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 |
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 |
Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal-Organic Framework
|
journal
|
May 2011 |
Homochiral Metal−Organic Frameworks for Heterogeneous Asymmetric Catalysis
|
journal
|
October 2010 |
Multiconfiguration Pair-Density Functional Theory
|
journal
|
August 2014 |
Thermodynamic screening of metal-substituted MOFs for carbon capture
|
journal
|
January 2013 |
Nanoscale Metal–Organic Frameworks for Biomedical Imaging and Drug Delivery
|
journal
|
October 2011 |
Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
|
journal
|
February 2014 |
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 |
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 |
Role of Exposed Metal Sites in Hydrogen Storage in MOFs
|
journal
|
July 2008 |
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 |
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 |
Efficient first-principles calculations of the electronic structure of periodic systems
|
journal
|
August 2007 |
Heterogeneous Catalytic Oxidation by MFU-1: A Cobalt(II)-Containing Metal-Organic Framework
|
journal
|
September 2009 |
Ab initio study of metal-organic framework-5 : An assessment of mechanical and spectroscopic properties
|
journal
|
March 2006 |
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 |
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 |
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 |
Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids
|
journal
|
January 1997 |
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
|
journal
|
March 2008 |
Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation
|
journal
|
September 2014 |
Influence of adsorption thermodynamics on guest diffusivities in nanoporous crystalline materials
|
journal
|
January 2013 |
Density Functional Theory Study of Silica Zeolite Structures: Stabilities and Mechanical Properties of SOD, LTA, CHA, MOR, and MFI
|
journal
|
July 2004 |
Redox chemistry and metal–insulator transitions intertwined in a nano-porous material
|
journal
|
June 2014 |
A Luminescent Microporous Metal−Organic Framework for the Recognition and Sensing of Anions
|
journal
|
May 2008 |
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 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
|
journal
|
January 2006 |
Three-dimensional copper (II) metal–organic framework with open metal sites and anthracene nucleus for highly selective C2H2/CH4 and C2H2/CO2 gas separation at room temperature
|
journal
|
November 2013 |
Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe 2 (dobdc)
|
journal
|
August 2013 |
Origin of Selective Guest-Induced Magnetism Transition in Fe/MOF-74
|
journal
|
July 2013 |
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 |
Capturing the H 2 –Metal Interaction in Mg-MOF-74 Using Classical Polarization
|
journal
|
September 2014 |
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 |
Choice of U for DFT+ U Calculations for Titanium Oxides
|
journal
|
March 2011 |
High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
|
journal
|
August 1954 |
From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
|
journal
|
February 2004 |
Why Li Doping in MOFs Enhances H 2 Storage Capacity? A Multi-scale Theoretical Study
|
journal
|
April 2008 |
Non-interpenetrated IRMOF-8: synthesis, activation, and gas sorption
|
journal
|
January 2012 |
Ab Initio Study of Hydrogen Adsorption in MOF-5
|
journal
|
March 2009 |
Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake
|
journal
|
January 2008 |
CO 2 Adsorption in Fe 2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
|
journal
|
May 2014 |
Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations
|
journal
|
January 2014 |
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 |
Predicting Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations
|
journal
|
February 2013 |
Highly Permeable Zeolite Imidazolate Framework-8 Membranes for CO 2 /CH 4 Separation
|
journal
|
January 2010 |
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 |
Selective aerobic oxidation of activated alkanes with MOFs and their use for epoxidation of olefins with oxygen in a tandem reaction
|
journal
|
January 2013 |
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 |
Exploring frontiers of high surface area metal–organic frameworks
|
journal
|
January 2013 |
Microporous Metal−Organic Frameworks Incorporating 1,4-Benzeneditetrazolate: Syntheses, Structures, and Hydrogen Storage Properties
|
journal
|
July 2006 |
Density functional theory for transition metals and transition metal chemistry
|
journal
|
January 2009 |
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
|
journal
|
December 2011 |
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 |
Origin of Enhanced Dihydrogen-Metal Interaction in Carboxylate Bridged –Paddle-Wheel Frameworks
|
journal
|
December 2010 |
Ionothermal Synthesis of Zeolites, Metal–Organic Frameworks, and Inorganic–Organic Hybrids
|
journal
|
October 2007 |
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
|
journal
|
May 2006 |
Interaction of hydrogen with accessible metal sites in the metal–organic frameworks M2(dhtp) (CPO-27-M; M = Ni, Co, Mg)
|
journal
|
January 2010 |
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 |
Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study
|
journal
|
January 2006 |
Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms
|
journal
|
July 2014 |
Selective gas adsorption and separation in metal–organic frameworks
|
journal
|
January 2009 |
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 |
van der Waals density functional study of CO 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 |
Identification of deadwood in configuration spaces through general direct configuration interaction
|
journal
|
October 2001 |
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 |
Understanding Hydrogen Sorption in a Metal–Organic Framework with Open-Metal Sites and Amide Functional Groups
|
journal
|
April 2013 |
CO 2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals
|
journal
|
May 2012 |
Valence–Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles
|
journal
|
February 2009 |
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 |
Enhanced Hydrogen Uptake and the Electronic Structure of Lithium-Doped Metal−Organic Frameworks
|
journal
|
May 2008 |
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
|
journal
|
September 1988 |
Selective Guest Binding by Tailored Channels in a 3-D Porous Zinc(II)−Benzenetricarboxylate Network
|
journal
|
March 1997 |
Catalysis by metal nanoparticles embedded on metal–organic frameworks
|
journal
|
January 2012 |
A p-type Ti( iv )-based metal–organic framework with visible-light photo-response
|
journal
|
January 2014 |
Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
|
journal
|
February 2002 |
Thermodynamics of Crystals
|
journal
|
November 1972 |
The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework
|
journal
|
April 2013 |
Structural Phase Transitions and Thermal Hysteresis in the Metal−Organic Framework Compound MIL-53 As Studied by Electron Spin Resonance Spectroscopy
|
journal
|
October 2010 |
How Linker’s Modification Controls Swelling Properties of Highly Flexible Iron(III) Dicarboxylates MIL-88
|
journal
|
November 2011 |
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
|
journal
|
August 2005 |
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 |
Phonons and related crystal properties from density-functional perturbation theory
|
journal
|
July 2001 |
Tunability of electronic band gaps from semiconducting to metallic states via tailoring Zn ions in MOFs with Co ions
|
journal
|
January 2009 |
Metal Insertion in a Microporous Metal−Organic Framework Lined with 2,2′-Bipyridine
|
journal
|
October 2010 |
Highly luminescent and thermostable lanthanide-carboxylate framework materials with helical configurations
|
journal
|
January 2012 |
Influence of the exchange screening parameter on the performance of screened hybrid functionals
|
journal
|
December 2006 |
Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions
|
journal
|
August 2009 |
Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption
|
journal
|
September 2004 |
Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs
|
journal
|
August 2013 |
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 |
A Rationale for the Large Breathing of the Porous Aluminum Terephthalate (MIL-53) Upon Hydration
|
journal
|
March 2004 |
A priori identification of configurational deadwood
|
journal
|
February 2009 |
Solvent-dependent assemblies, structure diversities and magnetic properties of two homochiral Co( ii )/Na( i ) coordination polymers
|
journal
|
January 2015 |
Is Mo/ller–Plesset perturbation theory a convergent ab initio method?
|
journal
|
June 2000 |
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
- Peverati, Roberto; Truhlar, Donald G.
-
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
https://doi.org/10.1098/rsta.2012.0476
|
journal
|
March 2014 |
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
|
journal
|
March 2009 |
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
|
journal
|
October 2013 |
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 ) NH ]Cu(HCOO) : 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
|
journal
|
July 2009 |
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
|
journal
|
October 2008 |
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
|
journal
|
May 2004 |
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 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
|
journal
|
December 1999 |
Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory
|
journal
|
September 1996 |
Water adsorption characteristics of novel materials for heat transformation applications
|
journal
|
September 2010 |
Band Gap Engineering of Paradigm MOF-5
|
journal
|
April 2014 |
Characterization of the Thermodynamic Stability of Solvated Metal–Organic Framework Polymorphs Using Molecular Simulations
|
journal
|
September 2013 |
Responsive Metal–Organic Frameworks and Framework Materials: Under Pressure, Taking the Heat, in the Spotlight, with Friends
|
journal
|
February 2015 |
High-throughput computational screening of metal–organic frameworks
|
journal
|
January 2014 |
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
|
journal
|
March 2009 |
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 |
Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74
|
journal
|
July 2012 |
Theoretical Investigations on the Chemical Bonding, Electronic Structure, And Optical Properties of the Metal−Organic Framework MOF-5
|
journal
|
November 2010 |
High H 2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations
|
journal
|
August 2008 |
Are Zr 6 -based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse
|
journal
|
January 2014 |
A new parametrization of exchange–correlation generalized gradient approximation functionals
|
journal
|
April 2001 |
Hybrid porous solids past, present, future
|
journal
|
January 2008 |
Gas Storage in Nanoporous Materials
|
journal
|
June 2008 |
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
|
journal
|
December 1998 |
Local hybrid functionals
|
journal
|
January 2003 |
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 |
Lithium‐Functionalized Metal–Organic Frameworks that Show >10 wt % H 2 Uptake at Ambient Temperature
|
journal
|
June 2013 |
Design Requirements for Metal-Organic Frameworks as Hydrogen Storage Materials
|
journal
|
November 2007 |
Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
|
journal
|
December 2014 |
Adsorption of CO 2 , CH 4 , and N 2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
|
journal
|
February 2010 |
Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands
|
journal
|
January 2011 |
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 |
Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
|
journal
|
November 2008 |
A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers
|
journal
|
February 2008 |
Band Gap Modulations in UiO Metal–Organic Frameworks
|
journal
|
September 2013 |
Understanding the many-body expansion for large systems. I. Precision considerations
|
journal
|
July 2014 |
Relativistic quantum chemistry: the multiconfigurational approach
|
journal
|
January 2004 |
Adsorption of Gases in Multimolecular Layers
|
journal
|
February 1938 |
From microscopic insights of H2 adsorption to uptake estimations in MOFs
|
journal
|
January 2011 |
Pyrazolate-Based Cobalt(II)-Containing Metal-Organic Frameworks in Heterogeneous Catalytic Oxidation Reactions: Elucidating the Role of Entatic States for Biomimetic Oxidation Processes
|
journal
|
June 2011 |
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 |
Magnesium Nanocrystals Embedded in a Metal-Organic Framework: Hybrid Hydrogen Storage with Synergistic Effect on Physi- and Chemisorption
|
journal
|
September 2012 |