Showing results (5681-5690 of 5,980) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|December 23, 2017
What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related MoleculesMohamed F Shibl, Salvador Moncho, Edward N BrothersJournal of Computational Chemistry|November 3, 2017
Confinement induced thermodynamic and kinetic facilitation of some Diels-Alder reactions inside a CB[7] cavitandDebdutta Chakraborty, Pratim Kumar ChattarajJournal of Computational Chemistry|March 6, 2018
Theoretical study of nitrogen-doped graphene nanoflakes: Stability and spectroscopy depending on dopant types and flake sizesChih-Kai LinJournal of Computational Chemistry|March 6, 2018
Accurate lattice energies of organic molecular crystals from periodic turbomole calculationsHannes Konrad Buchholz, Matthias SteinJournal of Computational Chemistry|May 25, 2012
Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein-lipid complexesLuis F Pacios, Cristina Gómez-Casado, Leticia Tordesillas, et al.Journal of Computational Chemistry|May 24, 2012
A full dimensional grid empowered simulation of the CO2 + CO2 processesMassimiliano Bartolomei, Fernando Pirani, Antonio Laganà, et al.Journal of Computational Chemistry|June 12, 2012
Implementation of empirical dispersion corrections to density functional theory for periodic systemsWerner Reckien, Florian Janetzko, Michael F Peintinger, et al.Journal of Computational Chemistry|July 29, 2015
Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies of F. tularensis enoyl-ACP reductase (FabI)Pin-Chih Su, Cheng-Chieh Tsai, Shahila Mehboob, et al.Journal of Computational Chemistry|August 13, 2015
Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cationsMartin Kaupp, Simon Gückel, Manuel Renz, et al.Journal of Computational Chemistry|August 13, 2015
Simulations of thermodynamics and kinetics on rough energy landscapes with milestoningJuan M Bello-Rivas, Ron ElberPageof 598