Experiences with the publicly available multipurpose simulation code, Music

Single-Walled Aluminosilicate Nanotube/Poly(vinyl alcohol) Nanocomposite Membranes

(2012) Dun-Yen Kang et al.   ACS Applied Materials & Interfaces

Hydrogen thermal desorption spectra: insights from molecular simulation

(2012) Claudia Prosenjak et al.   DALTON TRANSACTIONS

Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study

(2012) David Fairen-Jimenez et al.   DALTON TRANSACTIONS

Experimental and theoretical investigations on the MMOF selectivity for CO2vs. N2 in flue gas mixtures

(2012) Zhijuan Zhang et al.   DALTON TRANSACTIONS

Effects of Surface Heterogeneity on the Adsorption of CO2 in Microporous Carbons

(2012) Yangyang Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A simulation study of the gas separation properties of decadodecasil 3R zeolite with emphasis on energy-related separations

(2012) Anthony J. Huth et al.   JOURNAL OF MEMBRANE SCIENCE

Diffusion of Tetrafluoromethane in Single-Walled Aluminosilicate Nanotubes: Pulsed Field Gradient NMR and Molecular Dynamics Simulations

(2012) Muslim Dvoyashkin et al.   Journal of Physical Chemistry C

Rational Tuning of Water Vapor and CO2 Adsorption in Highly Stable Zr-Based MOFs

(2012) Himanshu Jasuja 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

Evaluation of the Impact of H2O, O2, and SO2 on Postcombustion CO2 Capture in Metal–Organic Frameworks

(2012) Jiamei Yu et al.   LANGMUIR

Computational Study of Adsorption and Separation of CO2, CH4, and N2 by an rht-Type Metal–Organic Framework

(2012) Zhijuan Zhang et al.   LANGMUIR

Calculation and visualization of free energy barriers for several VOCs and TNT in HKUST-1

(2012) Lev Sarkisov   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simulations of Phenol Adsorption onto Activated Carbon and Carbon Black

(2011) Claudia Prosenjak et al.   ADSORPTION SCIENCE & TECHNOLOGY

Capture of Trace Sulfur Gases from Binary Mixtures by Single-Walled Carbon Nanotube Arrays: A Molecular Simulation Study

(2011) Wenjuan Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Argon and Neon Storages in Single-Walled Boron Nitride Nanotubes: A Grand Canonical Monte-Carlo Study

(2011) Muhammad Shadman et al.   FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES

Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation

(2011) Bassem Assfour et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Molecular Recognition Effects in Atomistic Models of Imprinted Polymers

(2011) Eduardo M. A. Dourado et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Computer simulations for the adsorption and separation of CO2/CH4/H2/N2 gases by UMCM-1 and UMCM-2 metal organic frameworks

(2011) Xuan Peng et al.   JOURNAL OF MATERIALS CHEMISTRY

Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study

(2011) Zohreh Ahadi et al.   JOURNAL OF MOLECULAR MODELING

Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study

(2011) Sayyed Jalil Mahdizadeh et al.   JOURNAL OF MOLECULAR MODELING

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

Predicting Neopentane Isosteric Enthalpy of Adsorption at Zero Coverage in MCM-41

(2011) Carmelo Herdes et al.   LANGMUIR

Hydrogen Uptake by {H[Mg(HCOO)3]⊃NHMe2}∞and Determination of Its H2Adsorption Sites through Monte Carlo Simulations

(2011) Andrea Rossin et al.   LANGMUIR

Molecular simulation of CO2, N2and CH4adsorption and separation in ZIF-78 and ZIF-79

(2011) Bo Li et al.   MOLECULAR SIMULATION

Computational structure characterisation tools in application to ordered and disordered porous materials

(2011) Lev Sarkisov et al.   MOLECULAR SIMULATION

The effect of heterogeneity in the randomly etched graphite model for carbon pore size characterization

(2010) Sebastião M.P. Lucena et al.   CARBON

Distributions of extreme contributions to binding energies of molecules in liquids

(2010) Shaji Chempath et al.   CHEMICAL PHYSICS LETTERS

Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties

(2010) Igor A. Baburin et al.   DALTON TRANSACTIONS

Grand Canonical Monte Carlo Studies of CO2and CH4Adsorption inp-tert-Butylcalix[4]Arene

(2010) John L. Daschbach et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Parallel Tempering Simulations of Liquid-Phase Adsorption of n-Alkane Mixtures in Zeolite LTA-5A

(2010) Sudeep Punnathanam et al.   Journal of Physical Chemistry C

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

Molecular Simulation for Adsorption and Separation of CH4/H2 in Zeolitic Imidazolate Frameworks

(2010) Hai-chao Guo et al.   Journal of Physical Chemistry C

Flexibility of Ordered Surface Hydroxyls Influences the Adsorption of Molecules in Single-Walled Aluminosilicate Nanotubes

(2010) Ji Zang et al.   Journal of Physical Chemistry Letters

Molecular simulations of very high pressure hydrogen storage using metal–organic frameworks

(2010) Youn-Sang Bae et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments

(2010) Bassem Assfour et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in situ neutron diffraction study

(2010) Juergen Getzschmann et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Influence of temperature, pressure, nanotube’s diameter and intertube distance on methane adsorption in homogeneous armchair open-ended SWCNT triangular arrays

(2010) Sayyed Jalil Mahdizadeh et al.   THEORETICAL CHEMISTRY ACCOUNTS

Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC

(2009) Miguel Jorge et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Hydrogen storage in 1D nanotube-like channels metal–organic frameworks: Effects of free volume and heat of adsorption on hydrogen uptake

(2009) Bassem Assfour et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Quasichemical theory with a soft cutoff

(2009) Shaji Chempath et al.   JOURNAL OF CHEMICAL PHYSICS

Computer Simulation of Volatile Organic Compound Adsorption in Atomistic Models of Molecularly Imprinted Polymers

(2009) Carmelo Herdes et al.   LANGMUIR

Molecular simulation of water adsorption in silicalite: Effect of silanol groups and different cations

(2009) A. Özgür Yazaydın et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Effect of framework distortion on xylene adsorption in AlPO4-11 predicted from Monte Carlo simulations

(2009) S. Mardônio P. Lucena et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Rotation dynamics of 2-methyl butane and n-pentane in MCM-22 zeolite: a molecular dynamics simulation study

(2009) Shiping Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption of thiophene and benzene in sodium-exchanged MFI- and MOR-type zeolites: A molecular simulation study

(2009) Yongping Zeng et al.   SEPARATION AND PURIFICATION TECHNOLOGY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Distribution of Binding Energies of a Water Molecule in the Water Liquid−Vapor Interface†

(2008) Shaji Chempath et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Diffusion and Separation of CO2and CH4in Silicalite, C168Schwarzite, and IRMOF-1: A Comparative Study from Molecular Dynamics Simulation

(2008) Ravichandar Babarao et al.   LANGMUIR

Adsorption of CO2, CH4 and their binary mixture in Faujasite NaY: A combination of molecular simulations with gravimetry–manometry and microcalorimetry measurements

(2008) A. Ghoufi et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake

(2007) Shengqian Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization

(2007) S. Mardônio P. Lucena et al.   MICROPOROUS AND MESOPOROUS MATERIALS