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Journal of Computational Chemistry|May 5, 2011
π-π interaction of quinacridone derivativesZhaowei Huang, Hui Sun, Houyu Zhang, et al.Journal of Computational Chemistry|May 5, 2011
Methylation of zebularine investigated using density functional theory calculationsLalitha Selvam, Fang Fang Chen, Feng WangJournal of Computational Chemistry|May 5, 2011
Dipole preserving and polarization consistent chargesPeng Zhang, Peng Bao, Jiali GaoJournal of Computational Chemistry|May 5, 2011
Toward robust computational electrochemical predicting the environmental fate of organic pollutantsLiudmila Sviatenko, Olexandr Isayev, Leonid Gorb, et al.Journal of Computational Chemistry|May 5, 2011
Efficiency of tabu-search-based conformational search algorithmsChristoph Grebner, Johannes Becker, Svetlana Stepanenko, et al.Journal of Computational Chemistry|May 5, 2011
SwissParam: a fast force field generation tool for small organic moleculesVincent Zoete, Michel A Cuendet, Aurélien Grosdidier, et al.Journal of Computational Chemistry|May 5, 2011
QSAR model reproducibility and applicability: a case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazolesPartha Pratim Roy, Simona Kovarich, Paola GramaticaJournal of Computational Chemistry|June 8, 2011
Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effectsMichel Masella, Daniel Borgis, Philippe CuniasseJournal of Computational Chemistry|June 10, 2011
Derivatives of molecular surface area and volume: simple and exact analytical formulasKonstantin V Klenin, Frank Tristram, Timo Strunk, et al.Journal of Computational Chemistry|February 2, 2011
Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theoryFelix HankePageof 594