In silico screening of carbon-capture materials
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May 2012 |
TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites
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November 2013 |
Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase
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January 1881 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes
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November 2004 |
Projector augmented-wave method
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December 1994 |
Methane storage in metal–organic frameworks
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January 2014 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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December 1992 |
The materials genome in action: identifying the performance limits for methane storage
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January 2015 |
Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials
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December 2011 |
Heats of Adsorption of CO and CO 2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)
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October 2011 |
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N 2 and CH 4
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December 2013 |
Ab initio carbon capture in open-site metal–organic frameworks
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August 2012 |
Structure–property relationships of porous materials for carbon dioxide separation and capture
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January 2012 |
Rational Design, Synthesis, Purification, and Activation of Metal−Organic Framework Materials
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August 2010 |
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework
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January 2006 |
DFT-D3 Study of Some Molecular Crystals
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March 2014 |
In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks
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December 2014 |
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
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October 2005 |
Isosteric heats of multicomponent adsorption: thermodynamics and computer simulations
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December 1991 |
Synthesis of a honeycomb-like Cu-based metal–organic framework and its carbon dioxide adsorption behaviour
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January 2013 |
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
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July 1987 |
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
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July 2010 |
Recent developments in first-principles force fields for molecules in nanoporous materials
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January 2014 |
Electronic structure calculations on workstation computers: The program system turbomole
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October 1989 |
Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
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December 2003 |
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO 2 -benzene complex
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March 2014 |
Interaction of hydrogen with accessible metal sites in the metal–organic frameworks M2(dhtp) (CPO-27-M; M = Ni, Co, Mg)
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January 2010 |
First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers
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August 2013 |
Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials
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February 2012 |
Amine Scrubbing for CO2 Capture
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September 2009 |
Enhanced H2 Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions
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November 2008 |
CO 2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals
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May 2012 |
Interference-corrected explicitly-correlated second-order perturbation theory
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February 2011 |
Applicability of the BET Method for Determining Surface Areas of Microporous Metal−Organic Frameworks
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July 2007 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
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April 2015 |
New Relativistic ANO Basis Sets for Transition Metal Atoms
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July 2005 |
Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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May 1980 |
High-throughput computational screening of metal–organic frameworks
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January 2014 |
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
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September 2011 |
Luminescent metal–organic frameworks for chemical sensing and explosive detection
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January 2014 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Applications of metal–organic frameworks in heterogeneous supramolecular catalysis
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January 2014 |
MOLCAS: a program package for computational chemistry
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October 2003 |
Carbon Dioxide Capture in Metal–Organic Frameworks
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September 2011 |
A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704
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March 2014 |
Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds
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September 2007 |
Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria
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March 1988 |
Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations
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August 2012 |
A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals
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January 2013 |
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
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July 2001 |
Large-scale screening of hypothetical metal–organic frameworks
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November 2011 |
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
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January 2014 |
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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October 1970 |
The Chemistry and Applications of Metal-Organic Frameworks
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August 2013 |
Rationale for mixing exact exchange with density functional approximations
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December 1996 |
Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols
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April 2001 |
Die Berechnung optischer und elektrostatischer Gitterpotentiale
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January 1921 |
Finding MOFs for Highly Selective CO 2 /N 2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
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February 2012 |
The missing term in effective pair potentials
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November 1987 |
CO 2 Adsorption in Fe 2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
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May 2014 |
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
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February 2013 |
Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion
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August 2015 |