MCCCS Towhee: a tool for Monte Carlo molecular simulation

Ultrasensitive Humidity Detection Using Metal–Organic Framework-Coated Microsensors

(2012) Alex L. Robinson et al.   ANALYTICAL CHEMISTRY

Atomdroid: A Computational Chemistry Tool for Mobile Platforms

(2012) Jonas Feldt et al.   Journal of Chemical Information and Modeling

Water dynamics in silica nanopores: The self-intermediate scattering functions

(2012) Anatoli A. Milischuk et al.   JOURNAL OF CHEMICAL PHYSICS

Many-body effects are essential in a physically motivated CO2 force field

(2012) Kuang Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo predictions of phase equilibria and structure for dimethyl ether + sulfur dioxide and dimethyl ether + carbon dioxide

(2012) Ganesh Kamath et al.   JOURNAL OF CHEMICAL PHYSICS

Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model

(2012) Damien Laage et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations of Diffusion of O2 and N2 Penetrants in Polydimethylsiloxane-Based Nanocomposites

(2012) Douglas E. Spearot et al.   JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME

Molecular Modeling of Fluoropropene Refrigerants

(2012) Gabriele Raabe   JOURNAL OF PHYSICAL CHEMISTRY B

A Systematic Approach for Development of an OPLS-Like Force Field and Its Application to Hydrofluorocarbons

(2012) E. Paulechka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Monte Carlo Simulation Study of Methane Clathrate Hydrates Confined in Slit-Shaped Pores

(2012) Somendra Nath Chakraborty et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks

(2012) William Morris et al.   Journal of Physical Chemistry C

Phase-dependent energy cross-parameters in a monatomic binary fluid system

(2012) Suren Moodley et al.   MOLECULAR SIMULATION

Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks

(2012) Diego A. Gomez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ms2: A molecular simulation tool for thermodynamic properties

(2011) Stephan Deublein et al.   COMPUTER PHYSICS COMMUNICATIONS

A multi-scale framework for multi-phase equilibrium flash

(2011) Angelo Lucia et al.   COMPUTERS & CHEMICAL ENGINEERING

High Internal Energies of Proposed Asphaltene Structures

(2011) Derek D. Li et al.   ENERGY & FUELS

Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage

(2011) Lin Wang et al.   FARADAY DISCUSSIONS

Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: Application to metals described by embedded-atom potentials

(2011) Lev D. Gelb et al.   JOURNAL OF CHEMICAL PHYSICS

A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules

(2011) Jindal K. Shah et al.   JOURNAL OF CHEMICAL PHYSICS

Generalizations of the Fuoss approximation for ion pairing

(2011) P. Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and dynamics of water confined in silica nanopores

(2011) Anatoli A. Milischuk et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Kuang Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Excess Thermodynamic Properties of Mixtures Involving Xenon and Light Alkanes: A Study of Their Temperature Dependence by Computer Simulation

(2011) Luís F. G. Martins et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogen Bonding and Molecular Aggregates in Liquid Methanol, Ethanol, and 1-Propanol

(2011) Aleksander Vrhovšek et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Optimized Unlike-Pair Interactions for Water–Carbon Dioxide Mixtures Described by the SPC/E and EPM2 Models

(2011) Lukas Vlcek et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Grand Canonical Monte Carlo Simulation of Low-Pressure Methane Adsorption in Nanoporous Framework Materials for Sensing Applications

(2011) Todd R. Zeitler et al.   Journal of Physical Chemistry C

A COMPUTER SIMULATION STUDY ON LEWIS ACID–BASE INTERACTIONS AND COOPERATIVE C-H⋯O WEAK HYDROGEN BONDING IN VARIOUS CO2 COMPLEXES

(2011) XINGMEI ZHANG et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity

(2011) Gregory S. Larsen et al.   MACROMOLECULES

On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour–liquid equilibria; partial charge based models for 59 real fluids

(2011) Cemal Engin et al.   MOLECULAR PHYSICS

Flexible or rigid molecular models? A study on vapour–liquid equilibrium properties of ammonia

(2011) Cemal Engin et al.   MOLECULAR PHYSICS

A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations

(2011) S. Kondrat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Methane adsorption in PIM-1

(2010) Gregory S. Larsen et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Molecular simulation of C60 adsorption onto a TiO2 rutile (110) surface

(2010) A.J. Palace Carvalho et al.   APPLIED SURFACE SCIENCE

Adsorption of paracresol in silicalite-1 and pure silica faujasite. A comparison study using molecular simulation

(2010) L. Narasimhan et al.   APPLIED SURFACE SCIENCE

Monte Carlo simulations of vapor–liquid–liquid equilibrium of some ternary petrochemical mixtures

(2010) Suren Moodley et al.   FLUID PHASE EQUILIBRIA

Molecular force field investigation for Sulfur Hexafluoride: A computer simulation study

(2010) D. Dellis et al.   FLUID PHASE EQUILIBRIA

Prediction of thermodynamic, transport and vapor–liquid equilibrium properties of binary mixtures of ethylene glycol and water

(2010) Jianxing Dai et al.   FLUID PHASE EQUILIBRIA

Monte Carlo Simulation of Vapor–Liquid Equilibria for Perfluoropropane (R-218) and 2,3,3,3-Tetrafluoropropene (R-1234yf)

(2010) E. Paulechka et al.   INTERNATIONAL JOURNAL OF THERMOPHYSICS

Analysis of the orientational order effect on n-alkanes: Evidences on experimental response functions and description using Monte Carlo molecular simulation

(2010) D. Bessières et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular model for carbon dioxide optimized to vapor-liquid equilibria

(2010) Thorsten Merker et al.   JOURNAL OF CHEMICAL PHYSICS

Rotational relaxation times of individual compounds within simulations of molecular asphalt models

(2010) Liqun Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Computer Simulations on Aggregation of Acetic Acid in the Gas Phase, Liquid Phase, and Supercritical Carbon Dioxide

(2010) Wenhao Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Computer Simulation Study on Self- and Cross-Aggregation of Multiple Polar Species in Supercritical Carbon Dioxide

(2010) Wenhao Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation of the Local Structure in Sub and Supercritical Ammonia Using the Nearest Neighbor Approach: A Molecular Dynamics Analysis

(2010) I. Vyalov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Behavior of Solutions of Xenon in Liquidn-Alkanes: Solubility of Xenon inn-Pentane andn-Hexane

(2010) Rui P. M. F. Bonifácio et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Force Field for 3,3,3-Fluoro-1-propenes, Including HFO-1234yf

(2010) Gabriele Raabe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An approach towards understanding the structure of complex molecular systems: the case of lower aliphatic alcohols

(2010) Aleksander Vrhovšek et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations

(2010) Georgios C. Boulougouris et al.   JOURNAL OF SUPERCRITICAL FLUIDS

A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks

(2010) William Morris et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multi-objective optimisation on the basis of random models for ethylene oxide

(2010) Astrid Maaß et al.   MOLECULAR SIMULATION

Gibbs ensemble Monte Carlo simulations of binary vapour–liquid–liquid equilibrium: application ton-hexane–water and ethane–ethanol systems

(2010) Suren Moodley et al.   MOLECULAR SIMULATION

Predicting water uptake in poly(perfluorosulfonic acids) using force field simulation methods

(2010) Xiaofeng Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool

(2009) Edward J. Maginn   AICHE JOURNAL

Effect of torsional potential on the predicted phase behavior of n-alkanes

(2009) Damien A. Bernard-Brunel et al.   FLUID PHASE EQUILIBRIA

Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods

(2009) Yang Liu et al.   FLUID PHASE EQUILIBRIA

Thermodynamic Property Modeling for Chemical Process and Product Engineering: Some Perspectives

(2009) John P. O’Connell et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Adsorption and Separation of Noble Gases by IRMOF-1: Grand Canonical Monte Carlo Simulations

(2009) Jeffery A. Greathouse et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Molecular simulations of benzene and hexafluorobenzene using new optimized effective potential models: Investigation of the liquid, vapor–liquid coexistence and supercritical fluid phases

(2009) Dimitris Dellis et al.   JOURNAL OF MOLECULAR LIQUIDS

Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations

(2009) Pascal Boulet et al.   JOURNAL OF MOLECULAR MODELING

Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman

(2009) Nandhini Sokkalingam et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploring the Structural Properties of Simple Aldehydes: A Monte Carlo and Small-Angle X-ray Scattering Study

(2009) Andrej Lajovic et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Enhancement of Adsorption Inside Single-Walled Carbon Nanotubes: Li Doping Effect on n-Heptane van der Waals Bonding

(2009) M. Büttner et al.   Journal of Physical Chemistry C

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

(2009) Lianchi Liu et al.   Journal of Physical Chemistry C

Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study

(2009) Rees B. Rankin 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

Molecular Modeling of the Vapor−Liquid Equilibrium Properties of the Alternative Refrigerant 2,3,3,3-Tetrafluoro-1-propene (HFO-1234yf)

(2009) Gabriele Raabe et al.   Journal of Physical Chemistry Letters

Molecular Simulations of Water and Paracresol in MFI Zeolite - A Monte Carlo Study

(2009) L. Narasimhan et al.   LANGMUIR

Atomistic theoretical models for nanoporous hybrid materials

(2009) Maxim Tafipolsky et al.   MICROPOROUS AND MESOPOROUS MATERIALS

CECAM Workshop: ‘Dissipative particle dynamics: addressing deficiencies and establishing new frontiers’ (16–18 July 2008, Lausanne, Switzerland)

(2009) John K. Brennan et al.   MOLECULAR SIMULATION

Force field for the atomistic simulation of the properties of hydrazine, organic hydrazine derivatives, and energetic hydrazinium ionic liquids

(2009) Keith E. Gutowski et al.   PURE AND APPLIED CHEMISTRY

Effects of Polymer Modification on Properties and Microstructure of Model Asphalt Systems

(2008) Liqun Zhang et al.   ENERGY & FUELS

Computing Adsorbate/Adsorbent Binding Energies and Henry's Law Constants from Molecular Simulations

(2008) A. özgür Yazaydin et al.   ENVIRONMENTAL ENGINEERING SCIENCE

One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide

(2008) Xiaofeng Li et al.   FLUID PHASE EQUILIBRIA

On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example

(2008) Bernhard Eckl et al.   FLUID PHASE EQUILIBRIA

Economic simplex optimization for broad range property prediction: Strengths and weaknesses of an automated approach for tailoring of parameters

(2008) Thomas J. Müller et al.   FLUID PHASE EQUILIBRIA

Development of the TraPPE-UA force field for ethylene oxide

(2008) MaryBeth H. Ketko et al.   FLUID PHASE EQUILIBRIA

The fourth industrial fluid properties simulation challenge

(2008) Fiona H. Case et al.   FLUID PHASE EQUILIBRIA

The green solventethyl lactate: an experimental and theoretical characterization

(2008) Santiago Aparicio et al.   GREEN CHEMISTRY

Comparing the Use of Gibbs Ensemble and Grand-Canonical Transition-Matrix Monte Carlo Methods to Determine Phase Equilibria

(2008) Andrew S. Paluch et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Comment on “An optimized potential for carbon dioxide” [J. Chem. Phys. 122, 214507 (2005)]

(2008) Thorsten Merker et al.   JOURNAL OF CHEMICAL PHYSICS

Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move

(2008) Wei Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Simulation of the Adsorption of Nucleotide Monophosphates on Carbon Nanotubes in Aqueous Solution

(2008) Amalie L. Frischknecht et al.   Journal of Physical Chemistry C

Surface Tension and Surface Orientation of Perfluorinated Alkanes

(2008) Mesfin Tsige et al.   Journal of Physical Chemistry C

Hydrogen Bonding and Binding of Polybasic Residues with Negatively Charged Mixed Lipid Monolayers

(2008) Christian D. Lorenz et al.   LANGMUIR

Grand Canonical Monte Carlo Simulations of Acetonitrile Filling of Silica Pores of Varying Hydrophilicity/Hydrophobicity

(2008) Tolga S. Gulmen et al.   LANGMUIR

Satisfying the fluctuation theorem in free-energy calculations with Hamiltonian replica exchange

(2008) Matthew A. Wyczalkowski et al.   PHYSICAL REVIEW E

Prediction of adsorption of small molecules in porous materials based on ab initio force field method

(2008) LianChi Liu et al.   Science in China. Series B, Chemistry

Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water

(2007) Dubravko Sabo et al.   JOURNAL OF PHYSICAL CHEMISTRY B