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Journal of Computational Chemistry|June 15, 2007
Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)Qi-Shi Du, Ri-Bo Huang, Yu-Tuo Wei, et al.Journal of Computational Chemistry|June 27, 2007
Minimal molecular surfaces and their applicationsP W Bates, G W Wei, Shan ZhaoJournal of Computational Chemistry|June 27, 2007
Ab initio calculations on pi-stacked thiophene dimer, trimer, and tetramer: structure, interaction energy, cooperative effects, and intermolecular electronic parametersFrancisco Rodríguez-Ropero, Jordi Casanovas, Carlos AlemánJournal of Computational Chemistry|July 4, 2007
Bond length and the electron density at the bond critical point: X--X, Z--Z, and C--Z bonds (X = Li-F, Z = Na-Cl)Norberto Castillo, Katherine N Robertson, S C Choi, et al.Journal of Computational Chemistry|May 9, 2007
Information theoretical measures to analyze trajectories in rational molecular designK HamacherJournal of Computational Chemistry|May 9, 2007
All-atom de novo protein folding with a scalable evolutionary algorithmAbhinav Verma, Srinivasa M Gopal, Jung S Oh, et al.Journal of Computational Chemistry|May 9, 2007
Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constantsAngel J Pérez-Jiménez, José M Pérez-Jordá, Ibério de P R Moreira, et al.Journal of Computational Chemistry|June 17, 2009
On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: a dual level direct dynamics studyYue-Meng Ji, Fenglei Cao, Hui Gao, et al.Journal of Computational Chemistry|June 17, 2009
Excited states of OsO4: a comprehensive time-dependent relativistic density functional theory studyYong Zhang, Wenhua Xu, Qiming Sun, et al.Journal of Computational Chemistry|June 17, 2009
A new strategy of outlier detection for QSAR/QSPRDong-Sheng Cao, Yi-Zeng Liang, Qing-Song Xu, et al.Pageof 593