Showing results (61-70 of 11,931) with videos related to
Sort By:
Pageof 1,194
The Journal of Chemical Physics|April 8, 2006
Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seamShikha Nangia, Donald G TruhlarProceedings of the National Academy of Sciences of the United States of America|March 19, 2005
Quantum mechanical reaction rate constants by vibrational configuration interaction: the OH + H2->H2O + H reaction as a function of temperatureArindam Chakraborty, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|September 29, 2005
How well can new-generation density functional methods describe stacking interactions in biological systems?Yan Zhao, Donald G TruhlarAnnual Review of Physical Chemistry|April 25, 2002
Quantum mechanical methods for enzyme kineticsJiali Gao, Donald G TruhlarFaraday Discussions|December 13, 2012
Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactionsJingjing Zheng, Donald G TruhlarAccounts of Chemical Research|December 25, 2014
The importance of ensemble averaging in enzyme kineticsLaura Masgrau, Donald G TruhlarJournal of Chemical Theory and Computation|December 3, 2015
Density Functionals for Noncovalent Interaction Energies of Biological ImportanceYan Zhao, Donald G TruhlarJournal of Chemical Theory and Computation|December 8, 2015
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional TheoryYan Zhao, Donald G TruhlarJournal of Chemical Theory and Computation|December 5, 2015
Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional TheoryMasahiro Higashi, Donald G TruhlarJournal of Chemical Theory and Computation|December 8, 2015
Use of Block Hessians for the Optimization of Molecular GeometriesJingzhi Pu, Donald G TruhlarPageof 1,194