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Journal of Computational Chemistry|December 26, 2023
Modeling the polychromism of oxide minerals: The case of alexandrite and cordieriteRaphaël Rullan, Pauline Colinet, Quentin Desdion, et al.Journal of Computational Chemistry|January 2, 2024
Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT studyAnna V Pomogaeva, Anna S Lisovenko, Alexey Y TimoshkinJournal of Computational Chemistry|December 28, 2023
A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effectsJulio C V Chagas, Bruno D Milanez, Vytor P Oliveira, et al.Journal of Computational Chemistry|December 22, 2023
Small molecule activation by sila/germa boryne speciesHarsha S Karnamkkott, Sujit Das, Totan Mondal, et al.Journal of Computational Chemistry|December 18, 2023
Ground and excited state charge transfer at aqueous nanodiamondsThorren Kirschbaum, Xiangfei Wang, Annika BandeJournal of Computational Chemistry|December 13, 2023
Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational studyEslam Dabbish, Stefano Scoditti, Mohammed N I Shehata, et al.Journal of Computational Chemistry|December 14, 2023
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiOF Pascale, S Gueddida, K Doll, et al.Journal of Computational Chemistry|December 19, 2023
Soft-sphere continuum solvation models for nonaqueous solventsPradip Si, Ajay Jayanth, Oliviero AndreussiJournal of Computational Chemistry|March 12, 2024
Resolving coupled pH titrations using alchemical free energy calculationsCarter J Wilson, Bert L de Groot, Vytautas GapsysJournal of Computational Chemistry|February 14, 2024
Quantum cluster equilibrium theory applied to liquid ammoniaJosué Maya, Alhadji Malloum, Jean Jules Fifen, et al.Pageof 593