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The Journal of Physical Chemistry. A|October 9, 2014
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?Manoj K Kesharwani, Brina Brauer, Jan M L MartinThe Journal of Chemical Physics|April 24, 2023
A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 databaseAxel D Becke, Golokesh Santra, Jan M L MartinJournal of the American Chemical Society|October 14, 2005
Catalytic reduction of acetone by [(bpy)Rh]+: a theoretical mechanistic investigation and insight into cooperativity effects in this systemMark A Iron, Andreas Sundermann, Jan M L MartinThe Journal of Chemical Physics|October 9, 2017
The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexesNitai Sylvetsky, Manoj K Kesharwani, Jan M L MartinJournal of Chemical Theory and Computation|December 15, 2015
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional MethodsManoj K Kesharwani, Amir Karton, Jan M L MartinJournal of Chemical Theory and Computation|November 21, 2015
Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent InteractionsBrina Brauer, Manoj K Kesharwani, Jan M L MartinChemistry (Weinheim an Der Bergstrasse, Germany)|March 19, 2015
Coordination chemistry of N-heterocyclic nitrenium-based ligandsYuri Tulchinsky, Sebastian Kozuch, Prasenjit Saha, et al.Journal of Computational Chemistry|December 24, 2024
Does Basis Set Superposition Error Significantly Affect Post-CCSD(T) Corrections?Vladimir Fishman, Emmanouil Semidalas, Margarita Shepelenko, et al.The Journal of Chemical Physics|October 18, 2006
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictionsAmir Karton, Elena Rabinovich, Jan M L Martin, et al.Journal of Chemical Theory and Computation|April 28, 2020
Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel-Möbius Interconversions in Expanded PorphyrinsNitai Sylvetsky, Ambar Banerjee, Mercedes Alonso, et al.Pageof 18