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Self-Diffusion of Chain Molecules in the Metal-Organic Framework IRMOF-1: Simulation and Experiment
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An Extended Charge Equilibration Method
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Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
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LANGMUIR (2012)
Large-scale screening of hypothetical metal-organic frameworks
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NATURE CHEMISTRY (2012)
Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials
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ADVANCED MATERIALS (2011)
Probing the Dynamics of CO2 and CH4 within the Porous Zirconium Terephthalate UiO-66(Zr): A Synergic Combination of Neutron Scattering Measurements and Molecular Simulations
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CHEMISTRY-A EUROPEAN JOURNAL (2011)
A Roadmap to Implementing Metal-Organic Frameworks in Electronic Devices: Challenges and Critical Directions
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CHEMISTRY-A EUROPEAN JOURNAL (2011)
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DALTON TRANSACTIONS (2011)
Molecular Insight into the Adsorption and Diffusion of Water in the Versatile Hydrophilic/Hydrophobic Flexible MIL-53(Cr) MOF
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JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH4/H2 and CO2/CH4 Mixtures in ZIFs
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JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Imaging of transient guest profiles in nanoporous host materials: a new experimental technique to study intra-crystalline diffusion
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ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY (2010)
Adsorption of CO2, CH4, N2O, and N2 on MOF-5, MOF-177, and Zeolite 5A
Dipendu Saha et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2010)
Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations
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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
CO2/H2O Adsorption Equilibrium and Rates on Metal-Organic Frameworks: HKUST-1 and Ni/DOBDC
Jian Liu et al.
LANGMUIR (2010)
A novel method to measure diffusion coefficients in porous metal-organic frameworks
Olexandra Zybaylo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Transport Diffusivity of CO2 in the Highly Flexible Metal-Organic Framework MIL-53(Cr)
Fabrice Salles et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
The Effect of Pressure on ZIF-8: Increasing Pore Size with Pressure and the Formation of a High-Pressure Phase at 1.47 GPa
Stephen A. Moggach et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Selective gas adsorption and separation in metal-organic frameworks
Jian-Rong Li et al.
CHEMICAL SOCIETY REVIEWS (2009)
Adsorption and Diffusion of Carbon Dioxide on Metal-Organic Framework (MOF-5)
Zhenxia Zhao et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2009)
Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman
Nandhini Sokkalingam et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Zeolitic Imidazolate Frameworks for Kinetic Separation of Propane and Propene
Kunhao Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Molecular simulations of zeolites: Adsorption, diffusion, and shape selectivity
Berend Smit et al.
CHEMICAL REVIEWS (2008)
An explanation for the very large breathing effect of a metal-organic framework during CO2 adsorption
Christian Serre et al.
ADVANCED MATERIALS (2007)
Intracrystalline diffusivities and surface permeabilities deduced from transient concentration profiles:: Methanol in MOF manganese formate
Pavel V. Kortunov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites
Herve Jobic et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2007)
Mixture diffusion in nanoporous adsorbents: Development of Fickian flux relationship and concentration-swing frequency response method
Yu Wang et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2007)
Electrochemical, pulsed-field-gradient spin-echo NMR spectroscopic, and ESR spectroscopic study of the diffusivity of molecular probes inside gel-type cross-linked polymers
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CHEMISTRY-A EUROPEAN JOURNAL (2007)
Dynamically corrected transition state theory calculations of self-diffusion in anisotropic nanoporous materials
D Dubbeldam et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
NMR studies on the diffusion of hydrocarbons on the metal-organic framework material MOF-5
F Stallmach et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations
AI Skoulidas et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Assessing the accuracy of metadynamics
A Laio et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Pressure dependence of the vapor-liquid-liquid phase behavior in ternary mixtures consisting of n-alkanes, n-perfluoroalkanes, and carbon dioxide
L Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Molecular modelling of adsorption in novel nanoporous metal-organic materials
L Sarkisov et al.
MOLECULAR PHYSICS (2004)
Composite mesostructures by nano-confinement
YY Wu et al.
NATURE MATERIALS (2004)
Metal-organic frameworks
SL James
CHEMICAL SOCIETY REVIEWS (2003)
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
M Iannuzzi et al.
PHYSICAL REVIEW LETTERS (2003)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
An NMR and ionic conductivity study of ion dynamics in liquid poly(ethylene oxide)-based electrolytes doped with LiN(SO2CF3)2
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JOURNAL OF PHYSICAL CHEMISTRY B (2002)
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
B Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes
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