CHBC Faculty Publications

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Author: Li, Jicun

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TitlePublication NamePub. TypeYear
Surface Penetration without Enrichment: Simulations Show Ion Surface Propensities Consistent with Both Elevated Surface Tension and Surface Sensitive SpectroscopyJournal of Physical Chemistry BJournal Article2019
The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid waterJournal of Chemical PhysicsJournal Article2018
Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correctionJournal of Chemical PhysicsJournal Article2017
MP2 hydration free energies of 20 different salts show excellent agreement with experimentsAbstracts of Papers of the American Chemical SocietyAbstract2017
Modeling hydration of simple ions on the MP2 potential energy surface with molecular mechanics force fields.Abstracts of Papers of the American Chemical SocietyAbstract2017
Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental ReferencesJournal of Physical Chemistry BJournal Article2017
The Effect of Core Correlation on the MP2 Hydration Free Energies of Li+, Na+, and K+Journal of Physical Chemistry BJournal Article2016
MP2 hydration free energies of simple salts predicted through adaptive force matchingAbstracts of Papers of the American Chemical SocietyAbstract2016
The effects of replacing the water model while decoupling water-water and water-solute interactions on computed properties of simple saltsJournal of Chemical PhysicsJournal Article2016
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matchingJournal of Chemical PhysicsJournal Article2015
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching (vol 143, 194505, 2015)Journal of Chemical PhysicsJournal Article2015
Mp2 solvation free energy of simple ions obtained through force matching to simple pairwise potentialsAbstracts of Papers of the American Chemical SocietyAbstract2015
Continuous and Discontinuous Dynamic Crossover in Supercooled Water in Computer SimulationsJournal of Physical Chemistry LettersJournal Article2015
Liquid-liquid transition in supercooled water suggested by microsecond simulationsProceedings of the National Academy of Sciences of the United States of AmericaJournal Article2013
Exploring no man's land with simulations at coupled cluster qualityAbstracts of Papers of the American Chemical SocietyAbstract2013