Andrew S. Paluch
Andrew S. Paluch
Department of Chemical, Paper, and Biomedical Engineering, Miami University
Verified email at miamioh.edu - Homepage
Title
Cited by
Cited by
Year
Cassandra: An open source Monte Carlo package for molecular simulation
JK Shah, E Marin‐Rimoldi, RG Mullen, BP Keene, S Khan, AS Paluch, ...
Journal of computational chemistry 38 (19), 1727-1739, 2017
802017
A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols
AS Paluch, S Jayaraman, JK Shah, EJ Maginn
The Journal of chemical physics 133 (12), 124504, 2010
642010
Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria
AS Paluch, VK Shen, JR Errington
Industrial & engineering chemistry research 47 (13), 4533-4541, 2008
632008
Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening
OV de Oliveira, GB Rocha, AS Paluch, LT Costa
Journal of Biomolecular Structure and Dynamics, 1-10, 2020
552020
Small molecule solvation free energy: Enhanced conformational sampling using expanded ensemble molecular dynamics simulation
AS Paluch, DL Mobley, EJ Maginn
Journal of chemical theory and computation 7 (9), 2910-2918, 2011
392011
Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation
AS Paluch, S Parameswaran, S Liu, A Kolavennu, DL Mobley
The Journal of chemical physics 142 (4), 01B621_1, 2015
342015
Efficient solvation free energy calculations of amino acid analogs by expanded ensemble molecular simulation
AS Paluch, JK Shah, EJ Maginn
Journal of chemical theory and computation 7 (5), 1394-1403, 2011
342011
Predicting the solubility of solid phenanthrene: a combined molecular simulation and group contribution approach
AS Paluch, EJ Maginn
AIChE Journal 59 (7), 2647-2661, 2013
332013
Using MD simulations to calculate how solvents modulate solubility
S Liu, S Cao, K Hoang, KL Young, AS Paluch, DL Mobley
Journal of chemical theory and computation 12 (4), 1930-1941, 2016
292016
Developing a predictive form of MOSCED for nonelectrolyte solids using molecular simulation: Application to acetanilide, acetaminophen, and phenacetin
RT Ley, GB Fuerst, BN Redeker, AS Paluch
Industrial & Engineering Chemistry Research 55 (18), 5415-5430, 2016
222016
Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model
S Diaz-Rodriguez, SM Bozada, JR Phifer, AS Paluch
Journal of computer-aided molecular design 30 (11), 1007-1017, 2016
202016
Calculating the fugacity of pure, low volatile liquids via molecular simulation with application to acetanilide, acetaminophen, and phenacetin
GB Fuerst, RT Ley, AS Paluch
Industrial & Engineering Chemistry Research 54 (36), 9027-9037, 2015
202015
A comparison of the solvation thermodynamics of amino acid analogues in water, 1-octanol and 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide …
AS Paluch, CA Vitter, JK Shah, EJ Maginn
The Journal of chemical physics 137 (18), 184504, 2012
172012
Predicting the solubility of the sparingly soluble solids 1, 2, 4, 5-tetramethylbenzene, phenanthrene, and fluorene in various organic solvents by molecular simulation
AS Paluch, DD Cryan III, EJ Maginn
Journal of Chemical & Engineering Data 56 (4), 1587-1595, 2011
172011
Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic …
JR Phifer, CE Cox, LF da Silva, GG Nogueira, AKP Barbosa, RT Ley, ...
Molecular Physics 115 (9-12), 1286-1300, 2017
132017
Microscopic structure and solubility predictions of multifunctional solids in supercritical carbon dioxide: A molecular simulation study
J Noroozi, AS Paluch
The Journal of Physical Chemistry B 121 (7), 1660-1674, 2017
132017
Computing MOSCED parameters of nonelectrolyte solids with electronic structure methods in SMD and SM8 continuum solvents
JR Phifer, KJ Solomon, KL Young, AS Paluch
AIChE Journal 63 (2), 781-791, 2017
132017
A molecular understanding of the phase-behavior of thiophene in the ionic liquid [C4mim]+[BF4]− for extraction from petroleum streams
OV Oliveira, AS Paluch, LT Costa
Fuel 175, 225-231, 2016
132016
Application of MOSCED To Predict Limiting Activity Coefficients, Hydration Free Energies, Henry’s Constants, Octanol/Water Partition Coefficients, and Isobaric Azeotropic Vapor …
P Dhakal, SN Roese, EM Stalcup, AS Paluch
Journal of Chemical & Engineering Data 63 (2), 352-364, 2018
122018
Understanding the Solubility of Acetaminophen in 1-n-Alkyl-3-methylimidazolium-Based Ionic Liquids Using Molecular Simulation
AS Paluch, TC Lourenço, F Han, LT Costa
The Journal of Physical Chemistry B 120 (13), 3360-3369, 2016
122016
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