Showing results (1571-1580 of 5,932) with videos related to
Sort By:
Pageof 594
Journal of Computational Chemistry|December 16, 2020
Computational prediction on the catalytic activity of heterobimetallic complex featuring MM' triple bond in acetylene cyclotrimerization: Mechanistic studyNa Zhang, Jinhui Mi, Suhong Huo, et al.Journal of Computational Chemistry|December 18, 2020
QMCube (QM3 ): An all-purpose suite for multiscale QM/MM calculationsSergio MartíJournal of Computational Chemistry|December 22, 2020
A method to apply bond-angle constraints in molecular dynamics simulationsMaria Pechlaner, Andreas P Dorta, Zhixiong Lin, et al.Journal of Computational Chemistry|December 28, 2019
Dimerization energetics of the G-protein coupled bile acid receptor TGR5 from all-atom simulationsLucas Wäschenbach, Christoph G W Gertzen, Verena Keitel, et al.Journal of Computational Chemistry|January 12, 2020
Evaluation of Chemical Reactivity and Stability of Ionic Liquids Using Ab Initio and COSMO-RS modelRajadurai Vijayalakshmi, Ramalingam Anantharaj, Anguraj Brinda LakshmiJournal of Computational Chemistry|January 1, 2020
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge SchemeMiquel Garcia-Ratés, Frank NeeseJournal of Computational Chemistry|November 22, 2022
A density fitting scheme for the fast evaluation of molecular electrostatic potentialYingfeng Zhang, Jian ZhaoJournal of Computational Chemistry|December 24, 2019
Computations of Colorings 7D-Hypercube's Hyperplanes for All Irreducible RepresentationsKrishnan BalasubramanianJournal of Computational Chemistry|March 10, 2020
Prediction of protein-protein complexes using replica exchange with repulsive scalingTill Siebenmorgen, Michael Engelhard, Martin ZachariasJournal of Computational Chemistry|March 27, 2020
Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfacesDario Vassetti, Bartolomeo Civalleri, Frédéric LabatPageof 594