QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput

Metal–organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)

(2014) Pascal G. Yot et al.   CHEMICAL COMMUNICATIONS

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón et al.   CHEMICAL SOCIETY REVIEWS

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

(2014) Jessica K. Bristow et al.   Journal of Chemical Theory and Computation

Extension of the Universal Force Field to Metal–Organic Frameworks

(2014) Matthew A. Addicoat et al.   Journal of Chemical Theory and Computation

Efficient parameterization of torsional terms for force fields

(2014) Steven K. Burger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study

(2013) W. Somers et al.   CATALYSIS TODAY

Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data

(2013) Lei Huang et al.   Journal of Chemical Theory and Computation

Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes

(2013) GiovanniMaria Piccini et al.   Journal of Chemical Theory and Computation

Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

(2013) T. Verstraelen et al.   Journal of Chemical Theory and Computation

Rapid parameterization of small molecules using the force field toolkit

(2013) Christopher G. Mayne et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

(2013) An Ghysels et al.   Journal of Physical Chemistry C

Diffusion of Binary CO2/CH4 Mixtures in the MIL-47(V) and MIL-53(Cr) Metal–Organic Framework Type Solids: A Combination of Neutron Scattering Measurements and Molecular Dynamics Simulations

(2013) Fabrice Salles et al.   Journal of Physical Chemistry C

MOF-FF - A flexible first-principles derived force field for metal-organic frameworks

(2013) Sareeya Bureekaew et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY 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

Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds

(2012) Steven K. Burger et al.   Journal of Chemical Theory and Computation

Quantitative Characterization of Breathing upon Adsorption for a Series of Amino-Functionalized MIL-53

(2012) M. Pera-Titus et al.   Journal of Physical Chemistry C

A Continuum Model of the Van der Waals Interface for Determining the Critical Diameter of Nanopumps and its Application to Analysis of the Vibration and Stability of Nanopump Systems

(2011) Y.D. Kuang et al.   INTERNATIONAL JOURNAL OF NONLINEAR SCIENCES AND NUMERICAL SIMULATION

Complexity behind CO2Capture on NH2-MIL-53(Al)

(2011) Eli Stavitski et al.   LANGMUIR

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

(2010) Andrew M. Walker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

(2010) An Ghysels et al.   Journal of Chemical Information and Modeling

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

Molecular Simulations and Experimental Studies of CO2, CO, and N2 Adsorption in Metal−Organic Frameworks

(2010) Jagadeswara R. Karra et al.   Journal of Physical Chemistry C

Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations

(2010) M. Wehring et al.   Journal of Physical Chemistry C

Transport Diffusivity of CO2 in the Highly Flexible Metal-Organic Framework MIL-53(Cr)

(2009) Fabrice Salles et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Double Structural Transition in Hybrid Material MIL-53 upon Hydrocarbon Adsorption: The Thermodynamics Behind the Scenes

(2009) François-Xavier Coudert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complex Adsorption of Short Linear Alkanes in the Flexible Metal-Organic-Framework MIL-53(Fe)

(2009) P. L. Llewellyn et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparative Molecular Simulation Study of CO2/N2and CH4/N2Separation in Zeolites and Metal−Organic Frameworks

(2009) Bei Liu et al.   LANGMUIR

Density Functionals with Broad Applicability in Chemistry

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

Amine functionalised metal organic frameworks (MOFs) as adsorbents for carbon dioxide

(2008) Bjørnar Arstad et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2Adsorption

(2008) Fabrice Salles et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reversible Structural Transition in MIL-53 with Large Temperature Hysteresis

(2008) Yun Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of the Conditions for Breathing of Metal Organic Framework Materials Using a Combination of X-ray Powder Diffraction, Microcalorimetry, and Molecular Simulation

(2008) Philip L. Llewellyn et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the Adsorption Sites for CO2in Metal Organic Frameworks Materials MIL-53 (Al, Cr) and MIL-47 (V) by Density Functional Theory

(2007) N. A. Ramsahye et al.   Journal of Physical Chemistry C