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The Journal of Physical Chemistry. A|August 7, 2019
Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent MoleculesLongkun Xu, Michelle L CooteJournal of Chemical Theory and Computation|November 25, 2015
(1)La and (1)Lb States of Indole and Azaindole: Is Density Functional Theory Inadequate?Sundaram Arulmozhiraja, Michelle L CooteJournal of Chemical Theory and Computation|November 27, 2015
pKa Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical ProceduresJunming Ho, Michelle L CooteJournal of Chemical Theory and Computation|October 29, 2019
Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling FactorsLongkun Xu, Michelle L CooteOrganic Letters|January 15, 2009
Low barrier hydrogenolysis of the carbon-heteroatom bond as catalyzed by HAlF(4)George Zhong, Bun Chan, Leo RadomJournal of the American Chemical Society|January 25, 2007
Hydrogenation of simple aromatic molecules: a computational study of the mechanismGeorge Zhong, Bun Chan, Leo RadomThe Journal of Physical Chemistry. A|April 9, 2014
Effect of protonation state and interposed connector groups on bond dissociation enthalpies of alcohols and related systemsMichael Morris, Bun Chan, Leo RadomThe Journal of Physical Chemistry. A|December 11, 2012
Heteroatomic deprotonation of substituted methanes and methyl radicals: theoretical insights into structure, stability, and thermochemistryMichael Morris, Bun Chan, Leo RadomJournal of Computational Chemistry|July 3, 2015
On the inclusion of post-MP2 contributions to double-hybrid density functionalsBun Chan, Lars Goerigk, Leo RadomJournal of Chemical Theory and Computation|November 26, 2015
G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)Bun Chan, Jia Deng, Leo RadomPageof 30