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Faraday 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 TruhlarMolecules (Basel, Switzerland)|April 2, 2020
Improved Predictive Tools for Structural Properties of Metal-Organic FrameworksIndrani Choudhuri, Donald G TruhlarJournal of Chemical Theory and Computation|June 17, 2021
How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?Dihua Wu, Donald G TruhlarJournal of Chemical Theory and Computation|July 28, 2021
Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy TheoremSiriluk Kanchanakungwankul, Donald G TruhlarJournal of Chemical Theory and Computation|December 17, 2016
Validation of Density Functionals for Adsorption Energies on Transition Metal SurfacesKaining Duanmu, Donald G TruhlarPageof 64