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Journal of Computational Chemistry|February 27, 2023
A Monte Carlo approach to study the effect of ions on the nucleation of sulfuric acid-water clustersDan Krog, Martin B Enghoff, Christoph KöhnJournal of Computational Chemistry|April 23, 2015
Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive eliminationBenoit de Courcy, Etienne Derat, Jean-Philip PiquemalJournal of Computational Chemistry|April 23, 2015
Ab initio calculations of the ground and excited states of the ZrN molecule including spin-orbit effectsAyman Farhat, Saleh N Abdul-AlJournal of Computational Chemistry|April 24, 2015
Inter- and intramolecular CF···C=O interactions on aliphatic and cyclohexane carbonyl derivativesRodrigo A Cormanich, Roberto Rittner, David O'Hagan, et al.Journal of Computational Chemistry|June 4, 2014
In silico concurrent multisite pH titration in proteinsHao Hu, Lin ShenJournal of Computational Chemistry|February 17, 2026
A Study of Applicability of Density Functional Tight Binding-Molecular Mechanics Approach for the Calculation of Optical PropertiesTengxiang Li, Ruicheng Li, Keisuke Kameda, et al.Journal of Computational Chemistry|February 13, 2026
Cyclacene Stability: The Interplay of Strain, Aromaticity and Force CouplingAnkit Somani, Divanshu Gupta, Jörg Grunenberg, et al.Journal of Computational Chemistry|January 24, 2026
REG-CCSD(T): A New Efficient CCSD(T) Approach Accelerated by the Regularized Fock and Intermediate Excitation MatrixYang-Yang ZhangJournal of Computational Chemistry|January 24, 2026
Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic LiquidLuciano N Vidal, Lucas C Ducati, Jochen AutschbachJournal of Computational Chemistry|January 9, 2026
Benchmarking Isomerization Energies for C 5 $$ {\mathrm{C}}_5 $$ - C 7 $$ {\mathrm{C}}_7 $$ Hydrocarbons: The ISOC7 DatabaseAmir Karton, Emmanouil SemidalasPageof 595