Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent

par Chai, Shuo
Publié dans: Journal of computational chemistry (2011)

A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin

par Li, Guang-Yue
Publié dans: Journal of computational chemistry (2011)

TD-DFT study on the sensing mechanism of a fluorescent chemosensor for fluoride excited-state proton transfer

par Li, Guang-Yue
Publié dans: Journal of computational chemistry (2010)

Non-Born-Oppenheimer dynamics calculations using the coherent switching with decay of mixing method

par Li, Bin
Publié dans: Journal of computational chemistry (2010)

Global dynamics and transition state theories Comparative study of reaction rate constants for gas-phase chemical reactions

par Ju, Li-Ping
Publié dans: Journal of computational chemistry (2009)

Theoretical study on the structure and formation mechanism of [C6H5Mm]- (M=Ag, Au; m=1-3)

par Liu, Xiao-Jing
Publié dans: Journal of computational chemistry (2008)

Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol

par Zhao, Guang-Jiu
Publié dans: Journal of computational chemistry (2008)

A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method

par Wei, Zi-Zhang
Publié dans: Journal of computational chemistry (2007)