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The Journal of Physical Chemistry. A|November 23, 2007
Multichannel photoinduced intramolecular electron-transfer excitations in a bis-naphthalimide spermine conjugate by time-dependent density functional theoryJuan-Qin Li, Xiang-Yuan LiJournal of Computational Chemistry|January 22, 2004
Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibriumXiang-Yuan Li, Ke-Xiang FuJournal of Computational Chemistry|May 2, 2002
Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexesXiang-Yuan Li, Chun-Xiu HuAIDS (London, England)|March 20, 2010
An insight into the opening path to semi-open conformation of HIV-1 protease by molecular dynamics simulationTao Lu, Yuzong Chen, Xiang-Yuan LiThe Journal of Physical Chemistry. B|May 19, 2006
Single-sphere model for absorption spectrum of interfacial molecules with application to predictions of orientational anglesKe-Xiang Fu, Yao Huang, Xiang-Yuan LiPhysical Chemistry Chemical Physics : PCCP|September 19, 2013
Theoretical study on low-lying states of Ga2X (X = P, As) with coupled-cluster approachesYan-Ni Liang, Fan Wang, Xiang-Yuan LiThe Journal of Physical Chemistry. A|February 24, 2009
Kinetics and mechanism for formation of enols in reaction of hydroxide radical with propeneChong-Wen Zhou, Ze-Rong Li, Xiang-Yuan LiPhysical Chemistry Chemical Physics : PCCP|February 17, 2006
Theoretical investigation of spectral properties and tautomerization mechanism of 2-aminopurineRong-Xing He, Xiao-Hui Duan, Xiang-Yuan LiPhysical Chemistry Chemical Physics : PCCP|December 22, 2009
Polarizable continuum model associated with the self-consistent-reaction field for molecular adsorbates at the interfaceJing-Bo Wang, Jian-Yi Ma, Xiang-Yuan LiThe Journal of Physical Chemistry. A|July 13, 2006
Quantum chemical study on excited states and electronic coupling matrix element in a catechol-bridge-dicyanoethylene systemRong-Xing He, Xiao-Hui Duan, Xiang-Yuan LiPageof 6