| 1 |
First principles calculation of redox potential for tetravalent actinides in molten LiCl-KCl eutectic based on vertical substitution and relaxation
Zhang Y, Song J, Li XJ, Yan LM, Shi SP, Jiang T, Peng SM
Electrochimica Acta, 293, 466, 2019 |
| 2 |
Solubilities of pyrene in organic solvents: Comparison between chemical potential calculations using a cavity-based method and direct coexistence simulations
Wand CR, Fayaz-Torshizi M, Jimenez-Serratos G, Muller EA, Frenkel D
Journal of Chemical Thermodynamics, 131, 620, 2019 |
| 3 |
A molecular simulation approach to the computation of mutual solubility of water and organic liquids: Application to fatty acids
Chandran P, Shah JK
Fluid Phase Equilibria, 472, 48, 2018 |
| 4 |
Using molecular dynamics simulations to predict the effect of temperature on aqueous solubility for aromatic compounds
Gillet R, Fierro A, Valenzuela LM, Perez-Correa JR
Fluid Phase Equilibria, 472, 85, 2018 |
| 5 |
Determination of the thermodynamic properties of water from the speed of sound
Trusler JPM, Lemmon EW
Journal of Chemical Thermodynamics, 109, 61, 2017 |
| 6 |
Stability of the kaolinite-guest molecule intercalation system: A molecular simulation study
Rutkai G, Hato Z, Kristof T
Fluid Phase Equilibria, 409, 434, 2016 |
| 7 |
Rapid prediction of solvation free energy and vapor pressure of liquid and solid from molecular dynamics simulation
Yang L, Lin ST
AIChE Journal, 61(7), 2298, 2015 |
| 8 |
Hydration free energies calculated using the AMBER ff03 charge model for natural and unnatural amino acids and multiple water models
Khoury GA, Bhatia N, Floudas CA
Computers & Chemical Engineering, 71, 745, 2014 |
| 9 |
Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG-MD) of Taxol in Worm-Like PEG-PCL Micelles
Loverde SM, Klein ML, Discher DE
Advanced Materials, 24(28), 3823, 2012 |
| 10 |
Molecular dynamics Gibbs free energy calculations for CO2 capture and storage in structure I clathrate hydrates in the presence of SO2, CH4, N-2, and H2S impurities
Nohra M, Woo TK, Alavi S, Ripmeester JA
Journal of Chemical Thermodynamics, 44(1), 5, 2012 |
