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Andrew Paluch - Publications

Affiliations: 
2013 University of Notre Dame, Notre Dame, IN, United States 
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24 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Rodriguez SA, Tran JV, Sabatino SJ, Paluch AS. 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. PMID 36117236 DOI: 10.1007/s10822-022-00474-1  0.734
2021 Sabatino SJ, Paluch AS. 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. PMID 34495430 DOI: 10.1007/s10822-021-00415-4  0.735
2020 Ouimet JA, Paluch AS. Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. Journal of Computer-Aided Molecular Design. PMID 32002781 DOI: 10.1007/s10822-020-00293-2  0.326
2020 Roese SN, Heintz JD, Uzat CB, Schmidt AJ, Margulis GV, Sabatino SJ, Paluch AS. Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K Processes. 8: 623. DOI: 10.3390/pr8050623  0.341
2018 Dhakal P, Roese SN, Stalcup EM, Paluch AS. 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. DOI: 10.1021/ACS.JCED.7B00748  0.334
2018 Dhakal P, Roese SN, Stalcup EM, Paluch AS. 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. DOI: 10.1016/J.FLUID.2017.11.024  0.336
2017 Shah JK, Marin-Rimoldi E, Mullen RG, Keene BP, Khan S, Paluch AS, Rai N, Romanielo LL, Rosch TW, Yoo B, Maginn EJ. Cassandra: An open source Monte Carlo package for molecular simulation. Journal of Computational Chemistry. PMID 28436594 DOI: 10.1002/Jcc.24807  0.57
2017 Cox CE, Phifer JR, Ferreira da Silva L, Gonçalves Nogueira G, Ley RT, O'Loughlin EJ, Pereira Barbosa AK, Rygelski BT, Paluch AS. 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. PMID 28132112 DOI: 10.1007/s10822-016-0001-6  0.437
2017 Noroozi J, Paluch AS. 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. PMID 28112939 DOI: 10.1021/acs.jpcb.6b12390  0.368
2017 Phifer JR, Cox CE, da Silva LF, Nogueira GG, Barbosa AKP, Ley RT, Bozada SM, O’Loughlin EJ, Paluch AS. 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. DOI: 10.1080/00268976.2017.1284356  0.372
2016 Diaz-Rodriguez S, Bozada SM, Phifer JR, Paluch AS. Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model. Journal of Computer-Aided Molecular Design. PMID 27565796 DOI: 10.1007/s10822-016-9945-9  0.378
2016 Liu S, Cao S, Hoang K, Young KL, Paluch AS, Mobley DL. Using MD simulations to calculate how solvents modulate solubility. Journal of Chemical Theory and Computation. PMID 26878198 DOI: 10.1021/Acs.Jctc.5B00934  0.435
2016 Ley RT, Fuerst GB, Redeker BN, Paluch AS. Developing a Predictive Form of MOSCED for Nonelectrolyte Solids Using Molecular Simulation: Application to Acetanilide, Acetaminophen, and Phenacetin Industrial & Engineering Chemistry Research. 55: 5415-5430. DOI: 10.1021/ACS.IECR.5B04807  0.366
2015 Paluch AS, Parameswaran S, Liu S, Kolavennu A, Mobley DL. Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation. The Journal of Chemical Physics. 142: 044508. PMID 25637996 DOI: 10.1063/1.4906491  0.482
2015 Fuerst GB, Ley RT, Paluch AS. Calculating the Fugacity of Pure, Low Volatile Liquids via Molecular Simulation with Application to Acetanilide, Acetaminophen, and Phenacetin Industrial & Engineering Chemistry Research. 54: 9027-9037. DOI: 10.1021/ACS.IECR.5B01827  0.38
2013 Paluch AS, Maginn EJ. Efficient estimation of the equilibrium solution-phase fugacity of soluble nonelectrolyte solids in binary solvents by molecular simulation Industrial and Engineering Chemistry Research. 52: 13743-13760. DOI: 10.1021/Ie401295J  0.669
2013 Paluch AS, Maginn EJ. Predicting the Solubility of Solid Phenanthrene: A Combined Molecular Simulation and Group Contribution Approach Aiche Journal. 59: 2647-2661. DOI: 10.1002/Aic.14020  0.608
2012 Paluch AS, Vitter CA, Shah JK, Maginn EJ. A comparison of the solvation thermodynamics of amino acid analogues in water, 1-octanol and 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids by molecular simulation. The Journal of Chemical Physics. 137: 184504. PMID 23163380 DOI: 10.1063/1.4765097  0.691
2012 Paluch AS, Jayaraman S, Shah JK, Maginn EJ. Erratum: “A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols” [J. Chem. Phys. 133, 124504 (2010)] The Journal of Chemical Physics. 137: 039901. DOI: 10.1063/1.4738193  0.73
2011 Paluch AS, Shah JK, Maginn EJ. Efficient Solvation Free Energy Calculations of Amino Acid Analogs by Expanded Ensemble Molecular Simulation. Journal of Chemical Theory and Computation. 7: 1394-403. PMID 26610131 DOI: 10.1021/Ct1006746  0.739
2011 Paluch AS, Mobley DL, Maginn EJ. Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation. Journal of Chemical Theory and Computation. 7: 2910-8. PMID 26605480 DOI: 10.1021/Ct200377W  0.644
2011 Paluch AS, Cryan DD, Maginn EJ. Predicting the solubility of the sparingly soluble solids 1,2,4,5-tetramethylbenzene, phenanthrene, and fluorene in various organic solvents by molecular simulation Journal of Chemical and Engineering Data. 56: 1587-1595. DOI: 10.1021/Je101251N  0.662
2010 Paluch AS, Jayaraman S, Shah JK, Maginn EJ. A method for computing the solubility limit of solids: application to sodium chloride in water and alcohols. The Journal of Chemical Physics. 133: 124504. PMID 20886947 DOI: 10.1063/1.3478539  0.763
2008 Paluch AS, Shen VK, Errington JR. Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria Industrial and Engineering Chemistry Research. 47: 4533-4541. DOI: 10.1021/Ie800143N  0.439
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