Mechanism for the reaction of 2-naphthol with N-methyl-N-phenyl-hydrazine suggested by the density functional theory investigations

von Gao, Jie Ying
Veröffentlicht in: Journal of computational chemistry (2012)

Reexamination of the π-bond strengths within H2C=XHn systems a theoretical study

von Chen, Jun-Xian
Veröffentlicht in: Journal of computational chemistry (2011)

Theoretical studies on the formation mechanism and explosive performance of nitro-substituted 1,3,5-triazines

von Yang, Kiyull
Veröffentlicht in: Journal of computational chemistry (2010)

Mechanisms of norbornadiene dimerization to Binor-S using cationic Co(I), Rh(I), and Ir(I) catalysts

von Wu, Yong
Veröffentlicht in: Journal of computational chemistry (2010)

Prediction of densities for solid energetic molecules with molecular surface electrostatic potentials

von Kim, Chan Kyung
Veröffentlicht in: Journal of computational chemistry (2008)

Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine water-assisted mechanism and cluster-continuum model

von Wu, Yong
Veröffentlicht in: Journal of computational chemistry (2008)

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

von Xue, Ying
Veröffentlicht in: Journal of computational chemistry (2005)

Prediction of physicochemical properties of organic molecules using van der Waals surface electrostatic potentials

von Kim, Chan Kyung
Veröffentlicht in: Journal of computational chemistry (2004)

Ab initio and DFT studies on hydrolyses of phosphorus halides

von Lee, Oh-Seuk
Veröffentlicht in: Journal of computational chemistry (2004)

Theoretical studies on the gas-phase pyrolysis of 2-phenoxycarboxylic acids an ONIOM approach

von Xue, Ying
Veröffentlicht in: Journal of computational chemistry (2003)