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Journal of Computational Chemistry|December 31, 2008
Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculationsWen Lai HuangJournal of Computational Chemistry|January 6, 2009
Rotamer optimization for protein design through MAP estimation and problem-size reductionEun-Jong Hong, Shaun M Lippow, Bruce Tidor, et al.Journal of Computational Chemistry|January 9, 2009
Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force fieldSeonah Kim, Anita M Orendt, Marta B Ferraro, et al.Journal of Computational Chemistry|January 9, 2009
A new iterative linear integral isoconversional method for the determination of the activation energy varying with the conversion degreeJunmeng Cai, Siyu ChenJournal of Computational Chemistry|January 9, 2009
Haptic quantum chemistryKonrad H Marti, Markus ReiherJournal of Computational Chemistry|December 19, 2008
Extensive theoretical studies of a new energetic material: tetrazino-tetrazine-tetraoxide (TTTO)Xinli Song, Jicun Li, Hua Hou, et al.Journal of Computational Chemistry|December 19, 2008
First-principles calculations of the stability and electronic properties of the PbTiO3 (110) polar surfaceGuo-Xu Zhang, Ying Xie, Hai-Tao Yu, et al.Journal of Computational Chemistry|December 19, 2008
Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cationsAdrià Gil, Mariona Sodupe, Juan BertranJournal of Computational Chemistry|December 19, 2008
Chemical bonding in view of electron charge density and kinetic energy density descriptorsHeiko JacobsenJournal of Computational Chemistry|December 19, 2008
GridMAT-MD: a grid-based membrane analysis tool for use with molecular dynamicsWilliam J Allen, Justin A Lemkul, David R BevanPageof 593