Recent developments in first-principles force fields for molecules in nanoporous materials

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

(2011) Tomáš Bučko et al.   JOURNAL OF CATALYSIS

Alkane adsorption in Na-exchanged chabazite: The influence of dispersion forces

(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

Physically Motivated, Robust, ab Initio Force Fields for CO2and N2

(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

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

(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

Systematic First Principles Parameterization of Force Fields for Metal−Organic Frameworks using a Genetic Algorithm Approach

(2009) Maxim Tafipolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulation of NH3 Temperature-Programmed Desorption Curves Using an ab Initio Force Field

(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

Ab Initio Study of Hydrogen Adsorption in MOF-5

(2009) Kaido Sillar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon Dioxide and Methane Transport in DDR Zeolite: Insights from Molecular Simulations into Carbon Dioxide Separations in Small Pore Zeolites

(2009) Sang Eun Jee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

(2009) A. Özgür Yazaydın et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High Uptakes of Methane in Li-Doped 3D Covalent Organic Frameworks

(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

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

(2008) Berend Smit et al.   CHEMICAL REVIEWS

Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials

(2008) Seda Keskin et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Combining density functional theory and cluster expansion methods to predict H2 permeance through Pd-based binary alloy membranes

(2008) Lymarie Semidey-Flecha et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme

(2008) Ota Bludský et al.   JOURNAL OF CHEMICAL PHYSICS

An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation

(2008) Jonathan L. Belof et al.   Journal of Chemical Theory and Computation

Automated conformational energy fitting for force-field development

(2008) Olgun Guvench et al.   JOURNAL OF MOLECULAR MODELING

Silicon Nanotube as a Promising Candidate for Hydrogen Storage:  From the First Principle Calculations to Grand Canonical Monte Carlo Simulations

(2008) Jianhui Lan et al.   Journal of Physical Chemistry C

High H2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations

(2008) Sang Soo Han et al.   Journal of Physical Chemistry C

A New United Atom Force Field for Adsorption of Alkenes in Zeolites

(2008) Bei Liu et al.   Journal of Physical Chemistry C

An Accurate Force Field Model for the Strain Energy Analysis of the Covalent Organic Framework COF-102

(2008) Rochus Schmid et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials

(2008) Sang Soo Han et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY