Showing results (5301-5310 of 5,980) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|January 14, 2020
Correcting electrostatic artifacts due to net-charge changes in the calculation of ligand binding free energiesChristoph Öhlknecht, Bettina Lier, Drazen Petrov, et al.Journal of Computational Chemistry|January 14, 2020
Fast multipole method for three-dimensional systems with periodic boundary condition in two directionsNoriyuki Yoshii, Yoshimichi Andoh, Susumu OkazakiJournal of Computational Chemistry|January 22, 2020
Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding characterStefano Borocci, Felice Grandinetti, Nico Sanna, et al.Journal of Computational Chemistry|May 27, 2022
Program for analyzing knots represented by polygonal pathsBrett A Harris, Stephen C HarveyJournal of Computational Chemistry|July 1, 2021
First-principles based theoretical investigation of impact of polyolefin structure on photooxidation behaviorVikas Khatri, Harender S Dhattarwal, Hemant K Kashyap, et al.Journal of Computational Chemistry|July 1, 2021
Rational design of pincer-nickel complexes for catalytic cyanomethylation of benzaldehyde: A systematic DFT studyMoumita Dutta, Hemant Kumar Srivastava, Akshai KumarJournal of Computational Chemistry|May 13, 2022
Electrophilicity index revisitedRanita Pal, Pratim Kumar ChattarajJournal of Computational Chemistry|May 14, 2022
Automated reaction mechanisms and kinetics with the nudged elastic band method-based AMK_Mountain and its description of the preliminary alkaline hydrolysis of nitrocellulose monomerGuan Zhang, Jin Li, Xinxin Liang, et al.Journal of Computational Chemistry|June 1, 2022
Computational mechanistic studies on persulfate assisted p-phenylenediamine polymerizationYusif Abdullayev, Ramil Rzayev, Jochen AutschbachJournal of Computational Chemistry|May 31, 2022
Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III)Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Gertig, et al.Pageof 598