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Journal of Chemical Theory and Computation|November 28, 2015
Generalized X-Pol Theory and Charge Delocalization StatesJiali Gao, Alessandro Cembran, Yirong MoJournal of Chemical Theory and Computation|March 16, 2010
Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy SurfacesAlessandro Cembran, Lingchun Song, Yirong Mo, et al.Journal of Chemical Theory and Computation|August 10, 2010
A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic ReactionsAlessandro Cembran, Apirak Payaka, Yen-Lin Lin, et al.Accounts of Chemical Research|February 21, 2007
Theoretical analysis of the rotational barrier of ethaneYirong Mo, Jiali GaoThe Journal of Physical Chemistry. B|February 24, 2006
Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulationsYirong Mo, Jiali GaoPhysical Chemistry Chemical Physics : PCCP|March 8, 2014
NMR mapping of protein conformational landscapes using coordinated behavior of chemical shifts upon ligand bindingAlessandro Cembran, Jonggul Kim, Jiali Gao, et al.Journal of Chemical Theory and Computation|January 19, 2011
Internal Dynamics of a Coarse-Grained Protein Using Analytical Harmonic RepresentationMichael J M Mazack, Alessandro Cembran, Jiali GaoBiophysical Journal|May 6, 2009
Tilt and azimuthal angles of a transmembrane peptide: a comparison between molecular dynamics calculations and solid-state NMR data of sarcolipin in lipid membranesLei Shi, Alessandro Cembran, Jiali Gao, et al.Biochemistry|January 10, 2013
Connecting protein conformational dynamics with catalytic function as illustrated in dihydrofolate reductaseYao Fan, Alessandro Cembran, Shuhua Ma, et al.Physical Chemistry Chemical Physics : PCCP|March 4, 2011
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theoryYirong Mo, Peng Bao, Jiali GaoPageof 40