The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials
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April 2017 |
Molecular Dynamics Simulations of Polymers with Stiff Backbones Interacting with Single-Walled Carbon Nanotubes
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July 2010 |
The osmotic framework adsorbed solution theory: predicting mixture coadsorption in flexible nanoporous materials
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January 2010 |
On the inner workings of Monte Carlo codes
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December 2013 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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December 1992 |
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
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January 2016 |
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks
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November 2017 |
Influence of Framework Flexibility on the Adsorption Properties of Hydrocarbons in the Zeolite Silicalite
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December 2002 |
Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes
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August 2000 |
How Reproducible Are Isotherm Measurements in Metal–Organic Frameworks?
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November 2017 |
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes
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January 2019 |
Absolute Molecular Sieve Separation of Ethylene/Ethane Mixtures with Silver Zeolite A
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August 2012 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
Multistep N 2 Breathing in the Metal−Organic Framework Co(1,4-benzenedipyrazolate)
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October 2010 |
A Strong Test of Atomically Detailed Models of Molecular Adsorption in Zeolites Using Multilaboratory Experimental Data for CO 2 Adsorption in Ammonium ZSM-5
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December 2019 |
Sorption-Induced Structural Transition of Zeolitic Imidazolate Framework-8: A Hybrid Molecular Simulation Study
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February 2013 |
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
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July 2010 |
Effect of Framework Flexibility on C 8 Aromatic Adsorption at High Loadings in Metal–Organic Frameworks
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December 2015 |
Adsorption space for microporous polymers with diverse adsorbate species
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April 2021 |
Accurate Characterization of the Pore Volume in Microporous Crystalline Materials
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July 2017 |
Sustainable Separations of C 4 -Hydrocarbons by Using Microporous Materials
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September 2017 |
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
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January 2016 |
Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal–Organic Frameworks
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May 2021 |
Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage
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April 2019 |
Metal–Organic Frameworks for Xylene Separation: From Computational Screening to Machine Learning
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April 2021 |
Does repeat synthesis in materials chemistry obey a power law?
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December 2019 |
The studies on gas adsorption properties of MIL-53 series MOFs materials
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August 2017 |
Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials
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February 2012 |
Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning
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July 2019 |
seaborn: statistical data visualization
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April 2021 |
Efficient Models for Predicting Temperature-Dependent Henry’s Constants and Adsorption Selectivities for Diverse Collections of Molecules in Metal–Organic Frameworks
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August 2021 |
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
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February 2015 |
Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
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July 2012 |
Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility
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August 2010 |
On flexible force fields for metal-organic frameworks: Recent developments and future prospects
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March 2018 |
The effect of anisotropic thermal vibration on the atomic scattering factor
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July 1954 |
Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory
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August 2015 |
Osmotic ensemble methods for predicting adsorption-induced structural transitions in nanoporous materials using molecular simulations
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May 2011 |
Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules
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April 2018 |
Effects of Intrinsic Flexibility on Adsorption Properties of Metal–Organic Frameworks at Dilute and Nondilute Loadings
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July 2019 |
Extension of the Universal Force Field for Metal–Organic Frameworks
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September 2016 |
Metal–organic frameworks with wine-rack motif: What determines their flexibility and elastic properties?
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May 2013 |
Reference potentials for adsorption of helium, argon, methane, and krypton in high-silica zeolites
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August 2001 |
Charge distribution in metal organic framework materials: transferability to a preliminary molecular simulation study of the CO 2 adsorption in the MIL-53 (Al) system
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January 2007 |
Gate opening effect for carbon dioxide in ZIF-8 by molecular dynamics – Confirmed, but at high CO2 pressure
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March 2016 |
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019
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November 2019 |
Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs
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September 2019 |
Emerging materials intelligence ecosystems propelled by machine learning
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November 2020 |
A Database of Porous Rigid Amorphous Materials
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August 2020 |
Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks
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January 2019 |
Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?
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November 2012 |
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
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July 2001 |
Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?
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August 2012 |
Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation
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March 2021 |
Large-scale screening of hypothetical metal–organic frameworks
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November 2011 |
Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)
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March 2017 |
Mesoporous metal–organic framework materials
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January 2012 |
The Chemistry and Applications of Metal-Organic Frameworks
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August 2013 |
Constant pressure molecular dynamics algorithms
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September 1994 |
Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory
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November 2016 |
Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications
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September 2017 |
Molecular simulation of zeolite flexibility
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December 2013 |
Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals
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January 2020 |