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Journal of Computational Chemistry|August 26, 2020
Spin-inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculationsKohei Saito, Yuya Watabe, Takaaki Miyazaki, et al.Journal of Computational Chemistry|April 27, 2021
LSLOpt: An open-source implementation of the step-length controlled LSL-BFGS algorithmFlorian Flachsenberg, Matthias RareyJournal of Computational Chemistry|April 1, 2021
BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculationsJoachim Laun, Thomas BredowJournal of Computational Chemistry|April 19, 2021
Benchmark calculations of proton affinity and gas-phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para-substituted benzaldehyde compoundsZaki S Safi, Nuha WazzanJournal of Computational Chemistry|April 19, 2021
Equilibrium between tri- and tetra-coordinate chalcogenuranes is critical for cysteine protease inhibitionGabriela Dias-da-Silva, Rodrigo L O R Cunha, Mauricio D Coutinho-NetoJournal of Computational Chemistry|April 21, 2021
The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal-organic Mo-Oxo catalystJorge I Martínez-Araya, Christophe MorellJournal of Computational Chemistry|October 20, 2012
Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approachShantanu Kadam, Kumar VankaJournal of Computational Chemistry|October 11, 2012
Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic propertiesJiří Kessler, Martin Dračínský, Petr BouřJournal of Computational Chemistry|August 12, 2025
Computational Study on the Kinetics and Mechanism of Mn-PNP Pincer Complex Catalyzed Addition Reaction Between Benzyl Cyanide and CinnamonitrileVisuwesh Muthukumar, Debdutta ChakrabortyJournal of Computational Chemistry|August 9, 2025
Unveiling Microscopic Mechanisms of Chemical Mechanical Polishing via Multi-Scale Theoretical CalculationsBin Hu, Xinhuan Niu, Jiakai Zhou, et al.Pageof 595