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Journal of Computational Chemistry|February 4, 2010
Time-dependent density functional theory study on the hydrogen bonding-induced twisted intramolecular charge-transfer excited states of 2-(4'-N,N-dimethylaminophenyl)imidazo[4,5-b]pyridineShu-Hui Yin, Yufang Liu, Wei Zhang, et al.Journal of Computational Chemistry|February 4, 2010
Improving the accuracy of predicting disulfide connectivity by feature selectionLin Zhu, Jie Yang, Jiang-Ning Song, et al.Journal of Computational Chemistry|February 4, 2010
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environmentsHasan Pasalić, Adélia J A Aquino, Daniel Tunega, et al.Journal of Computational Chemistry|February 4, 2010
Relaxed energetic maps of kappa-carrabiose: a DFT studyN Yousfi, M Sekkal-Rahal, A Sayede, et al.Journal of Computational Chemistry|January 19, 2010
A first-principles study on the existence and structures of the lighter alkaline-earth pernitridesMichael Wessel, Richard DronskowskiJournal of Computational Chemistry|January 19, 2010
Polypeptide folding on a conformational-space network: dependence of network topology on the structural discretization procedureRoman Affentranger, Xavier DauraJournal of Computational Chemistry|January 19, 2010
Polymer conformations in internal (polyspherical) coordinatesJanne Pesonen, Krister O E HenrikssonJournal of Computational Chemistry|January 19, 2010
Nonclassical fullerenes with a heptagon violating the pentagon adjacency penalty ruleLi-Hua Gan, Jian-Qiang Zhao, Qun HuiJournal of Computational Chemistry|January 21, 2010
The choice of internal coordinates in complex chemical systemsKároly Németh, Matt Challacombe, Michel Van VeenendaalJournal of Computational Chemistry|January 21, 2010
Reconstruction of atomistic details from coarse-grained structuresAndrzej J Rzepiela, Lars V Schäfer, Nicolae Goga, et al.Pageof 594