| 1 |
A Simple Method to Predict and Interpret the Formation of Azeotropes in Binary Systems Using Conventional Solvation Free Energy Calculations
Roese SN, Margulis GV, Schmidt AJ, Uzat CB, Heintz JD, Paluch AS
Industrial & Engineering Chemistry Research, 58(50), 22626, 2019 |
| 2 |
GC-MOSCED: A group contribution method for predicting MOSCED parameters with application to limiting activity coefficients in water and octanol/water partition coefficients
Dhakal P, Roese SN, Stalcup EM, Paluch AS
Fluid Phase Equilibria, 470, 232, 2018 |
| 3 |
Assessment and Revision of the MOSCED Parameters for Water: Application to Limiting Activity Coefficients and Binary Liquid-Liquid Equilibrium
Dhakal P, Paluch AS
Industrial & Engineering Chemistry Research, 57(5), 1689, 2018 |
| 4 |
Application of MOSCED To Predict Limiting Activity Coefficients, Hydration Free Energies, Henry's Constants, Octanol/Water Partition Coefficients, and Isobaric Azeotropic Vapor-Liquid Equilibrium
Dhakal P, Roese SN, Stalcup EM, Paluch AS
Journal of Chemical and Engineering Data, 63(2), 352, 2018 |
| 5 |
Predicting Limiting Activity Coefficients and Phase Behavior from Molecular Structure: Expanding MOSCED to Alkanediols Using Group Contribution Methods and Electronic Structure Calculations
Dhakal P, Roese SN, Lucas MA, Paluch AS
Journal of Chemical and Engineering Data, 63(7), 2586, 2018 |
| 6 |
Computing MOSCED parameters of nonelectrolyte solids with electronic structure methods in SMD and SM8 continuum solvents
Phifer JR, Solomon KJ, Young KL, Paluch AS
AIChE Journal, 63(2), 781, 2017 |
| 7 |
Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study
Noroozi J, Paluch AS
Journal of Physical Chemistry B, 121(7), 1660, 2017 |
| 8 |
A molecular understanding of the phase-behavior of thiophene in the ionic liquid [C(4)mim](+)[BF4](-) for extraction from petroleum streams
Oliveira OV, Paluch AS, Costa LT
Fuel, 175, 225, 2016 |
| 9 |
Developing a Predictive Form of MOSCED for Nonelectrolyte Solids Using Molecular Simulation: Application to Acetanilide, Acetaminophen, and Phenacetin
Ley RT, Fuerst GB, Redeker BN, Paluch AS
Industrial & Engineering Chemistry Research, 55(18), 5415, 2016 |
| 10 |
Understanding the Solubility of Acetaminophen in 1-n-Alkyl-3-methylimidazolium-Based Ionic Liquids Using Molecular Simulation
Paluch AS, Lourenco TC, Han FL, Costa LT
Journal of Physical Chemistry B, 120(13), 3360, 2016 |
