Showing results (4801-4810 of 5,978) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|August 11, 2021
Nonlinear optical properties of the rhombic B4 -clusterH Reis, M G PapadopoulosJournal of Computational Chemistry|February 24, 2023
Excited states of ortho-nitrobenzaldehyde as a challenging case for single- and multi-reference electronic structure theoryDóra Vörös, Sebastian MaiJournal of Computational Chemistry|February 21, 2003
Wave functions derived from experiment. V. Investigation of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystalsDaniel J Grimwood, Ian Bytheway, Dylan JayatilakaJournal of Computational Chemistry|December 17, 2002
Fast approximate methods for calculating nucleic acid base pair interaction energiesEdward C Sherer, Darrin M York, Christopher J CramerJournal of Computational Chemistry|December 17, 2002
Cool walking: a new Markov chain Monte Carlo sampling methodScott Brown, Teresa Head-GordonJournal of Computational Chemistry|December 17, 2002
MOPED: method for optimizing physical energy parameters using decoysChaok Seok, J B Rosen, John D Chodera, et al.Journal of Computational Chemistry|December 17, 2002
Catalysis on the coastline: theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazoleGregori Ujaque, Dean J Tantillo, Yunfeng Hu, et al.Journal of Computational Chemistry|February 21, 2003
An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHYNathaniel O J Malcolm, Paul L A PopelierJournal of Computational Chemistry|November 19, 2016
How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladderAmir KartonJournal of Computational Chemistry|December 10, 2016
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approachesAlessandro Erba, Dominique Caglioti, Claudio Marcelo Zicovich-Wilson, et al.Pageof 598