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Journal of Computational Chemistry|January 14, 2026
GMSAC: A New Software for Searching the Global-Minimum Structures of Solids and Alloys by the Improved Genetic Algorithm and Embedded Atom MethodYang-Yang ZhangJournal of Computational Chemistry|January 9, 2026
The Long and Short Radii for Hydrogen in Hydrogen Bonded ComplexesAbhishek Shahi, Elangannan ArunanJournal of Computational Chemistry|December 31, 2025
Is Counterpoise Method a Proper Procedure for Evaluating the Dispersion Energy?Suehiro Iwata, Yuki Kano, Hidenori MatsuzawaJournal of Computational Chemistry|December 31, 2025
Molecular Insights Into the Ionic Assembly of Poly-Galacturonic Acid Oligomers-Impact of Charge, Ionic Radius, and Polymer FunctionalizationLintao Bu, Michael F Crowley, Deepak Sharma, et al.Journal of Computational Chemistry|December 29, 2025
Computational Characterization of the Energetics, Structure, and Spectroscopy of Biofuel Precursors: The Case of Furfural-Acetone-FurfuralNeyla Cherif Benmoussa, Silvia Alessandrini, Laurens de Boer, et al.Journal of Computational Chemistry|August 22, 2025
Effects of Halogenations and Conformational Isomers on Positron Binding in Halogenated HydrocarbonsMiu Ashiba, Daisuke Yoshida, Yukiumi Kita, et al.Journal of Computational Chemistry|March 18, 2023
Promising insights in parallel grid-based algorithms for quantum chemical topologyHilaire Chevreau, Julien PilméJournal of Computational Chemistry|February 22, 2023
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA methodYuchen Sun, Xibing He, Tingjun Hou, et al.Journal of Computational Chemistry|February 22, 2023
A general expression for the statistical error in a diffusion coefficient obtained from a solid-state molecular-dynamics simulationAdrian L Usler, Dennis Kemp, Alexander Bonkowski, et al.Journal of Computational Chemistry|January 27, 2023
Electronic and magnetic properties of TATA-DNA sequence driven by chemical functionalizationDaniel Salgado-Blanco, Diana S M Flores-Saldaña, Fabiola Jaimes-Miranda, et al.Pageof 595