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Journal of Computational Chemistry|September 6, 2002
Linear scaling approaches to quantum macromolecular similarity: evaluating the similarity functionPere ConstansJournal of Computational Chemistry|September 6, 2002
Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysisStephen J Titmuss, Peter L Cummins, Alistair P Rendell, et al.Journal of Computational Chemistry|September 6, 2002
Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X-ray crystal structure analyses: on the correlation between crystal water sites, solvent density, and solvent dipoleJunichi Higo, Masayoshi NakasakoJournal of Computational Chemistry|September 6, 2002
A novel parallel algorithm for large-scale Fock matrix construction with small locally distributed memory architectures: RT parallel algorithmHajime Takashima, So Yamada, Shigeru Obara, et al.Journal of Computational Chemistry|September 6, 2002
Genetic training of network using chaos concept: application to QSAR studies of vibration modes of tetrahedral halidesQingzhang Lu, Guoli Shen, Ruqin YuJournal of Computational Chemistry|October 9, 2002
The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding methodLi Xie, Haiyan LiuJournal of Computational Chemistry|October 9, 2002
Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systemsDenis Jacquemin, Benoît Champagne, Jean-Marie André, et al.Journal of Computational Chemistry|October 9, 2002
DFT and ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH(4-n)F(n) (n = 1-3)Jing-Fa Xiao, Ze-Sheng Li, Jing-Yao Liu, et al.Journal of Computational Chemistry|October 9, 2002
Water polarizability in condensed phase: ab initio evaluation by cluster approachAkihiro MoritaJournal of Computational Chemistry|October 9, 2002
Update of the AIM2000-program for atoms in moleculesFriedrich Biegler-König, Jens SchönbohmPageof 593