Andrew Paluch
Affiliations: | 2013 | University of Notre Dame, Notre Dame, IN, United States |
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"Andrew Paluch"
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Publications
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Rodriguez SA, Tran JV, Sabatino SJ, et al. (2022) Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models. Journal of Computer-Aided Molecular Design |
Sabatino SJ, Paluch AS. (2021) Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol. Journal of Computer-Aided Molecular Design |
Ouimet JA, Paluch AS. (2020) Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. Journal of Computer-Aided Molecular Design |
Roese SN, Heintz JD, Uzat CB, et al. (2020) Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K Processes. 8: 623 |
Dhakal P, Roese SN, Stalcup EM, et al. (2018) Application of MOSCED To Predict Limiting Activity Coefficients, Hydration Free Energies, Henry’s Constants, Octanol/Water Partition Coefficients, and Isobaric Azeotropic Vapor–Liquid Equilibrium Journal of Chemical & Engineering Data. 63: 352-364 |
Dhakal P, Roese SN, Stalcup EM, et al. (2018) GC-MOSCED: A group contribution method for predicting MOSCED parameters with application to limiting activity coefficients in water and octanol/water partition coefficients Fluid Phase Equilibria. 470: 232-240 |
Shah JK, Marin-Rimoldi E, Mullen RG, et al. (2017) Cassandra: An open source Monte Carlo package for molecular simulation. Journal of Computational Chemistry |
Cox CE, Phifer JR, Ferreira da Silva L, et al. (2017) Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection. Journal of Computer-Aided Molecular Design |
Noroozi J, Paluch AS. (2017) Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study. The Journal of Physical Chemistry. B. 121: 1660-1674 |
Phifer JR, Cox CE, da Silva LF, et al. (2017) Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations Molecular Physics. 115: 1286-1300 |