Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited
|
journal
|
April 2010 |
Metal-dioxidoterephthalate MOFs of the MOF-74 type: Microporous basic catalysts with well-defined active sites
|
journal
|
August 2014 |
Density Functionals with Broad Applicability in Chemistry
|
journal
|
February 2008 |
Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory
|
journal
|
May 2015 |
van der Waals density functional made accurate
|
journal
|
March 2014 |
Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks
|
journal
|
June 2016 |
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 |
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N 2 and CH 4
|
journal
|
December 2013 |
Ab initio carbon capture in open-site metal–organic frameworks
|
journal
|
August 2012 |
Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg
|
journal
|
May 2005 |
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 |
Equation of state of hexagonal closed packed iron under Earth’s core conditions from quantum Monte Carlo calculations
|
journal
|
January 2009 |
Rietveld refinement guidelines
|
journal
|
February 1999 |
Carbon Dioxide Capture: Prospects for New Materials
|
journal
|
July 2010 |
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework
|
journal
|
January 2006 |
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 |
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design
|
journal
|
January 2015 |
Chemical accuracy for the van der Waals density functional
|
journal
|
December 2009 |
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
|
journal
|
April 2017 |
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
|
journal
|
January 1998 |
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
|
journal
|
October 2011 |
Synthesis of a honeycomb-like Cu-based metal–organic framework and its carbon dioxide adsorption behaviour
|
journal
|
January 2013 |
Selective Binding of O 2 over N 2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites
|
journal
|
September 2011 |
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
|
journal
|
March 2017 |
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
|
journal
|
May 2015 |
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 |
Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO 2 Adsorption
|
journal
|
October 2008 |
Thermodynamic screening of metal-substituted MOFs for carbon capture
|
journal
|
January 2013 |
Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
|
journal
|
February 2014 |
Adsorption Sites and Binding Nature of CO 2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study
|
journal
|
June 2010 |
Site-Specific CO2 Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network
|
journal
|
December 2011 |
Enhanced H2 Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions
|
journal
|
November 2008 |
Solvothermal Synthesis of Fe-MOF-74 and Its Catalytic Properties in Phenol Hydroxylation
|
journal
|
January 2010 |
CO 2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals
|
journal
|
May 2012 |
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation
|
journal
|
June 2013 |
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 |
Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores
- Caskey, Stephen R.; Wong-Foy, Antek G.; Matzger, Adam J.
-
Journal of the American Chemical Society, Vol. 130, Issue 33, p. 10870-10871
https://doi.org/10.1021/ja8036096
|
journal
|
August 2008 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
|
journal
|
April 2010 |
A water-based and high space-time yield synthetic route to MOF Ni 2 (dhtp) and its linker 2,5-dihydroxyterephthalic acid
|
journal
|
January 2014 |
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
|
journal
|
April 2015 |
Effect of the damping function in dispersion corrected density functional theory
|
journal
|
March 2011 |
Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations
|
journal
|
July 2013 |
High-Capacity Methane Storage in Metal−Organic Frameworks M 2 (dhtp): The Important Role of Open Metal Sites
|
journal
|
April 2009 |
Base-Induced Formation of Two Magnesium Metal-Organic Framework Compounds with a Bifunctional Tetratopic Ligand
|
journal
|
August 2008 |
Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite
|
journal
|
March 2015 |
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
|
journal
|
May 2016 |
Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO 2 Affinity by Metal Substitution
|
journal
|
March 2012 |
EXPGUI , a graphical user interface for GSAS
|
journal
|
April 2001 |
Effect of Anharmonicity on Adsorption Thermodynamics
|
journal
|
May 2014 |
Orbital-dependent density functionals: Theory and applications
|
journal
|
January 2008 |
Adsorbate-induced lattice deformation in IRMOF-74 series
|
journal
|
January 2017 |
Higher-accuracy van der Waals density functional
|
journal
|
August 2010 |
Extension of the Universal Force Field for Metal–Organic Frameworks
|
journal
|
September 2016 |
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 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
|
journal
|
November 2006 |
Computational Chemistry Methods for Nanoporous Materials
|
journal
|
September 2016 |
Structural Changes and Coordinatively Unsaturated Metal Atoms on Dehydration of Honeycomb Analogous Microporous Metal–Organic Frameworks
|
journal
|
March 2008 |
Dispersion-Corrected Mean-Field Electronic Structure Methods
|
journal
|
April 2016 |
Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units
|
journal
|
February 2005 |
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
|
journal
|
September 2012 |
Computational and Experimental Studies on the Adsorption of CO, N 2 , and CO 2 on Mg-MOF-74
|
journal
|
June 2010 |
Dispersion interactions in density-functional theory
|
journal
|
December 2009 |
A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals
|
journal
|
January 2013 |
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
|
journal
|
January 2014 |
Methane Storage in Metal-Substituted Metal–Organic Frameworks: Thermodynamics, Usable Capacity, and the Impact of Enhanced Binding Sites
|
journal
|
January 2014 |
Comparing van der Waals Density Functionals for CO 2 Adsorption in Metal Organic Frameworks
|
journal
|
August 2012 |
High-throughput screening of small-molecule adsorption in MOF
|
journal
|
January 2013 |
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
|
journal
|
March 2011 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
|
journal
|
January 2006 |
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 |
Oxidation energies of transition metal oxides within the framework
|
journal
|
May 2006 |
The Chemistry and Applications of Metal-Organic Frameworks
|
journal
|
August 2013 |
Metal-Organic Frameworks M-MOF-74 and M-MIL-100: Comparison of Textural, Acidic, and Catalytic Properties
|
journal
|
June 2016 |
Very Large Swelling in Hybrid Frameworks: A Combined Computational and Powder Diffraction Study
|
journal
|
November 2005 |
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
|
journal
|
June 2010 |
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 |
Continuum variational and diffusion quantum Monte Carlo calculations
|
journal
|
December 2009 |
Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks
|
journal
|
May 2008 |
CO 2 Adsorption in Fe 2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
|
journal
|
May 2014 |