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Journal 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 HankeJournal of Computational Chemistry|February 2, 2011
Conformational searching using a population-based incremental learning algorithmStephen M Long, Tran T Tran, Peter Adams, et al.Journal of Computational Chemistry|February 2, 2011
Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs)Thanisorn Yakhanthip, Siriporn Jungsuttiwong, Supawadee Namuangruk, et al.Pageof 598