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Theoretical Chemistry Accounts|June 19, 2012
Optimization of the explicit polarization (X-Pol) potential using a hybrid density functionalJaebeom Han, Donald G Truhlar, Jiali GaoThe Journal of Chemical Physics|August 10, 2013
Quantum mechanical force field for water with explicit electronic polarizationJaebeom Han, Michael J M Mazack, Peng Zhang, et al.Annual Review of Physical Chemistry|April 25, 2002
Quantum mechanical methods for enzyme kineticsJiali Gao, Donald G TruhlarJournal of Chemical Theory and Computation|December 14, 2012
Polarized Molecular Orbital Model Chemistry. I. Ab Initio FoundationsLuke Fiedler, Jiali Gao, Donald G TruhlarChemical Physics|December 12, 2012
A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model ChemistriesSanthanamoorthi Nachimuthu, Jiali Gao, Donald G TruhlarThe Journal of Chemical Physics|September 8, 2011
Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theoryMiho Isegawa, Jiali Gao, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|May 4, 2012
Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactionsPeng Zhang, Donald G Truhlar, Jiali GaoChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 9, 2005
Generalized hybrid-orbital method for combining density functional theory with molecular mechanicalsJingzhi Pu, Jiali Gao, Donald G TruhlarJournal of Molecular Biology|March 12, 2003
Importance of substrate and cofactor polarization in the active site of dihydrofolate reductaseMireia Garcia-Viloca, Donald G Truhlar, Jiali GaoTheoretical Chemistry Accounts|March 16, 2013
Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potentialHannah R Leverentz, Jiali Gao, Donald G TruhlarPageof 83