Recent developments in first-principles force fields for molecules in nanoporous materials
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Title
Recent developments in first-principles force fields for molecules in nanoporous materials
Authors
Keywords
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Journal
Journal of Materials Chemistry A
Volume 2, Issue 2, Pages 274-291
Publisher
Royal Society of Chemistry (RSC)
Online
2013-09-17
DOI
10.1039/c3ta13073h
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Note: Only part of the references are listed.- Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations
- (2013) Qingyuan Yang et al. CHEMICAL REVIEWS
- A novel correction scheme for DFT: A combined vdW-DF/CCSD(T) approach
- (2013) Jan Hermann et al. JOURNAL OF CHEMICAL PHYSICS
- Parameterization of a reactive force field using a Monte Carlo algorithm
- (2013) E. Iype et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
- (2013) Jesse G. McDaniel et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Microscopic Origins of Enhanced Gas Adsorption and Selectivity in Mixed-Linker Metal–Organic Frameworks
- (2013) Jesse G. McDaniel et al. Journal of Physical Chemistry C
- Adsorption of Propane and Propylene on CuBTC Metal–Organic Framework: Combined Theoretical and Experimental Investigation
- (2013) Miroslav Rubeš et al. Journal of Physical Chemistry C
- Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH4 Diffusion in Eight Member Ring Zeolites
- (2013) Rohan V. Awati et al. Journal of Physical Chemistry C
- Prediction of Water Adsorption in Copper-Based Metal–Organic Frameworks Using Force Fields Derived from Dispersion-Corrected DFT Calculations
- (2013) Ji Zang et al. Journal of Physical Chemistry C
- Understanding the Adsorption Mechanism of C2H2, CO2, and CH4 in Isostructural Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites
- (2013) Xin-Juan Hou et al. Journal of Physical Chemistry C
- Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90
- (2013) Jason A. Gee et al. Journal of Physical Chemistry C
- Sorption-Induced Structural Transition of Zeolitic Imidazolate Framework-8: A Hybrid Molecular Simulation Study
- (2013) Liling Zhang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework
- (2013) Nora Planas et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Molecular-level Insight into Unusual Low Pressure CO2 Affinity in Pillared Metal–Organic Frameworks
- (2013) Nicholas C. Burtch et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Computational Screening of Functional Groups for Ammonia Capture in Metal–Organic Frameworks
- (2013) Ki Chul Kim et al. LANGMUIR
- Molecular shape sorting using molecular organic cages
- (2013) Tamoghna Mitra et al. Nature Chemistry
- First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites
- (2013) Hanjun Fang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Diffusion in porous crystalline materials
- (2012) Rajamani Krishna CHEMICAL SOCIETY REVIEWS
- Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH4and CO2in ZIF-8
- (2012) Emmanuel Haldoupis et al. CHEMPHYSCHEM
- Hierarchical modeling of ammonia adsorption in functionalized metal–organic frameworks
- (2012) Decai Yu et al. DALTON TRANSACTIONS
- Evaluation of cation-exchanged zeolite adsorbents for post-combustion carbon dioxide capture
- (2012) Tae-Hyun Bae et al. Energy & Environmental Science
- The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr)
- (2012) Jordi Cirera et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- Development of a force field for zeolitic imidazolate framework-8 with structural flexibility
- (2012) Zhongqiao Hu et al. JOURNAL OF CHEMICAL PHYSICS
- Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)
- (2012) L. Vanduyfhuys et al. Journal of Chemical Theory and Computation
- Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
- (2012) Thomas A. Manz et al. Journal of Chemical Theory and Computation
- CO2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals
- (2012) Roberta Poloni et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks
- (2012) Jesse G. McDaniel et al. Journal of Physical Chemistry C
- Prediction of Structure and Properties of Boron-Based Covalent Organic Frameworks by a First-Principles Derived Force Field
- (2012) Saeed Amirjalayer et al. Journal of Physical Chemistry C
- Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals
- (2012) Wenliang Li et al. Journal of Physical Chemistry C
- Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations
- (2012) Hanjun Fang et al. Journal of Physical Chemistry C
- Bespoke Force Field for Simulating the Molecular Dynamics of Porous Organic Cages
- (2012) Daniel Holden et al. Journal of Physical Chemistry C
- Effects of Polarizability on the Adsorption of Noble Gases at Low Pressures in Monohalogenated Isoreticular Metal–Organic Frameworks
- (2012) Scott T. Meek et al. Journal of Physical Chemistry C
- Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs
- (2012) Sang Soo Han et al. Journal of Physical Chemistry C
- Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations
- (2012) Linjiang Chen et al. Journal of Physical Chemistry C
- Influence of Zeolite Topology on CO2/N2 Separation Behavior: Force-Field Simulations Using a DFT-Derived Charge Model
- (2012) Michael Fischer et al. Journal of Physical Chemistry C
- Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution
- (2012) Joonho Park et al. Journal of Physical Chemistry Letters
- An Extended Charge Equilibration Method
- (2012) Christopher E. Wilmer et al. Journal of Physical Chemistry Letters
- Finding MOFs for Highly Selective CO2/N2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
- (2012) Emmanuel Haldoupis et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg
- (2012) Kaido Sillar et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg2(dobpdc)
- (2012) Thomas M. McDonald et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Theoretical Prediction of High Pressure Methane Adsorption in Porous Aromatic Frameworks (PAFs)
- (2012) Maurizio Cossi et al. LANGMUIR
- Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
- (2012) Taku Watanabe et al. LANGMUIR
- Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations
- (2012) Michael Fischer et al. LANGMUIR
- Ab initio carbon capture in open-site metal–organic frameworks
- (2012) Allison L. Dzubak et al. Nature Chemistry
- Porous covalent–organic materials: synthesis, clean energy application and design
- (2012) Zhonghua Xiang et al. Journal of Materials Chemistry A
- Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
- (2011) Rachel B. Getman et al. CHEMICAL REVIEWS
- Variable-Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K-FER
- (2011) Carlos Otero Areán et al. CHEMPHYSCHEM
- Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation
- (2011) Bassem Assfour et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study
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- (2011) Florian Göltl et al. JOURNAL OF CHEMICAL PHYSICS
- Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials
- (2011) Thomas A. Manz et al. Journal of Chemical Theory and Computation
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- (2011) Kuang Yu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Improved H2 Storage in Zeolitic Imidazolate Frameworks Using Li+, Na+, and K+ Dopants, with an Emphasis on Delivery H2 Uptake
- (2011) Sang Soo Han et al. Journal of Physical Chemistry C
- Adsorption of Gases in Microporous Organic Molecular Crystal, a Multiscale Computational Investigation
- (2011) Wenliang Li et al. Journal of Physical Chemistry C
- 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
- (2011) Linjiang Chen et al. Journal of Physical Chemistry C
- Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms
- (2011) Taku Watanabe et al. Journal of Physical Chemistry C
- Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks
- (2011) Jesse G. McDaniel et al. Journal of Physical Chemistry C
- Combined volumetric, infrared spectroscopic and theoretical investigation of CO2 adsorption on Na-A zeolite
- (2011) A. Zukal et al. MICROPOROUS AND MESOPOROUS MATERIALS
- Large-scale screening of hypothetical metal–organic frameworks
- (2011) Christopher E. Wilmer et al. Nature Chemistry
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
- (2011) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The nature of cationic adsorption sites in alkaline zeolites—single, dual and multiple cation sites
- (2011) P. Nachtigall et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Van der Waals density functionals applied to solids
- (2011) Jiří Klimeš et al. PHYSICAL REVIEW B
- Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations
- (2010) Jianhui Lan et al. ACS Nano
- Lithium-Doped Conjugated Microporous Polymers for Reversible Hydrogen Storage
- (2010) An Li et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
- (2010) Kevin E. Riley et al. CHEMICAL REVIEWS
- Why hybrid porous solids capture greenhouse gases?
- (2010) Gérard Férey et al. CHEMICAL SOCIETY REVIEWS
- New Microporous Materials for Acetylene Storage and C2H2/CO2 Separation: Insights from Molecular Simulations
- (2010) Michael Fischer et al. CHEMPHYSCHEM
- Multiscale simulation and modelling of adsorptive processes for energy gas storage and carbon dioxide capture in porous coordination frameworks
- (2010) Zhonghua Xiang et al. Energy & Environmental Science
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
- (2010) Thomas A. Manz et al. Journal of Chemical Theory and Computation
- Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment
- (2010) José L. Mendoza-Cortés et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Estimation of Framework Charges in Covalent Organic Frameworks Using Connectivity-Based Atom Contribution Method
- (2010) Chengcheng Zheng et al. Journal of Physical Chemistry C
- Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation
- (2010) Sang Soo Han et al. Journal of Physical Chemistry C
- Accurate Prediction of Hydrogen Adsorption in Metal−Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach
- (2010) Michael Fischer et al. Journal of Physical Chemistry C
- A General Approach for Estimating Framework Charges in Metal−Organic Frameworks
- (2010) Qing Xu et al. Journal of Physical Chemistry C
- Metal Alkoxide Functionalization in Metal−Organic Frameworks for Enhanced Ambient-Temperature Hydrogen Storage
- (2010) Rachel B. Getman et al. Journal of Physical Chemistry C
- Toward an Accurate Modeling of the Water−Zeolite Interaction: Calibrating the DFT Approach
- (2010) Frédéric Labat et al. Journal of Physical Chemistry Letters
- High-Capacity Hydrogen Storage in Porous Aromatic Frameworks with Diamond-like Structure
- (2010) Jianhui Lan et al. Journal of Physical Chemistry Letters
- Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
- (2010) Lukáš Grajciar et al. Journal of Physical Chemistry Letters
- Adsorption Sites and Binding Nature of CO2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study
- (2010) Hui Wu et al. Journal of Physical Chemistry Letters
- Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations
- (2010) Emmanuel Haldoupis et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Experimental and theoretical determination of adsorption heats of CO2 over alkali metal exchanged ferrierites with different Si/Al ratio
- (2010) Arnošt Zukal et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Theoretical study of the adsorption of C1–C4 primary alcohols in H-ZSM-5
- (2010) Cuong M. Nguyen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- DFT/CC investigation of physical adsorption on a graphite (0001) surface
- (2010) Miroslav Rubeš et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The role of the extra-framework cations in the adsorption of CO2 on faujasite Y
- (2010) G. D. Pirngruber et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- Targeted Synthesis of a Porous Aromatic Framework with High Stability and Exceptionally High Surface Area
- (2009) Teng Ben et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials
- (2009) Dapeng Cao et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Using molecular simulation to characterise metal–organic frameworks for adsorption applications
- (2009) Tina Düren et al. CHEMICAL SOCIETY REVIEWS
- Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks
- (2009) Sang Soo Han et al. CHEMICAL SOCIETY REVIEWS
- Selective gas adsorption and separation in metal–organic frameworks
- (2009) Jian-Rong Li et al. CHEMICAL SOCIETY REVIEWS
- Adsorption of CO2, CH4, and N2on Zeolitic Imidazolate Frameworks: Experiments and Simulations
- (2009) Javier Pérez-Pellitero et al. CHEMISTRY-A EUROPEAN JOURNAL
- Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER
- (2009) A. Pulido et al. Energy & Environmental Science
- Dispersion-corrected Mo̸ller–Plesset second-order perturbation theory
- (2009) Alexandre Tkatchenko et al. JOURNAL OF CHEMICAL PHYSICS
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- (2009) Frank Neese et al. Journal of Chemical Theory and Computation
- Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
- (2009) Carlos Campañá et al. Journal of Chemical Theory and Computation
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- (2009) Maxim Tafipolsky et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2009) Lianchi Liu et al. Journal of Physical Chemistry C
- An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials
- (2009) Jia Fu et al. Journal of Physical Chemistry C
- Transferable Force Field for Carbon Dioxide Adsorption in Zeolites
- (2009) Almudena García-Sánchez et al. Journal of Physical Chemistry C
- Hydrogen Storage in Mesoporous Coordination Frameworks: Experiment and Molecular Simulation
- (2009) Zhonghua Xiang et al. Journal of Physical Chemistry C
- Structure and Stability of the Water−Graphite Complexes
- (2009) Miroslav Rubeš et al. Journal of Physical Chemistry C
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- (2009) Kaido Sillar et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2009) Sang Eun Jee et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2009) A. Özgür Yazaydın et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2009) Jianhui Lan et al. LANGMUIR
- New Insights on CO2−Methane Separation Using LTA Zeolites with Different Si/Al Ratios and a First Comparison with MOFs
- (2009) Miguel Palomino et al. LANGMUIR
- Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost
- (2008) Tobias Schwabe et al. ACCOUNTS OF CHEMICAL RESEARCH
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