Prediction of 1-octanol–water and air–water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations

Solvation free energies and hydration structure of N-methyl-p-nitroaniline

(2012) Alauddin Ahmed et al.   JOURNAL OF CHEMICAL PHYSICS

Direct calculation of 1-octanol–water partition coefficients from adaptive biasing force molecular dynamics simulations

(2012) Navendu Bhatnagar et al.   JOURNAL OF CHEMICAL PHYSICS

Computational prediction of ionic liquid 1-octanol/water partition coefficients

(2012) Ganesh Kamath et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vapor Pressure of Explosives: A Critical Review

(2012) Henric Östmark et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Prediction of then-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

(2011) Nuno M. Garrido et al.   AICHE JOURNAL

Development of an Optimized Intermolecular Potential for Sulfur Dioxide

(2011) MaryBeth H. Ketko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity

(2011) Nuno M. Garrido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data

(2011) Nuno M. Garrido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

1-Octanol/Water Partition Coefficients ofn-Alkanes from Molecular Simulations of Absolute Solvation Free Energies

(2009) Nuno M. Garrido et al.   Journal of Chemical Theory and Computation

Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables

(2009) Jérome Hénin et al.   Journal of Chemical Theory and Computation

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Thermophysical Properties of an Insensitive Munitions Compound, 2,4-Dinitroanisole

(2008) Veera M. Boddu et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P

(2008) Laura D. Hughes et al.   Journal of Chemical Information and Modeling

Prediction of physicochemical properties of energetic materials

(2007) Rebecca K. Toghiani et al.   FLUID PHASE EQUILIBRIA

Physicochemical properties of an insensitive munitions compound, N-methyl-4-nitroaniline (MNA)

(2007) Veera M. Boddu et al.   JOURNAL OF HAZARDOUS MATERIALS