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Journal of Computational Chemistry|September 2, 2017
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sitesPhilipp Pracht, Christoph Alexander Bauer, Stefan GrimmeJournal of Computational Chemistry|August 2, 2017
An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phaseSamik Bose, Debashree GhoshJournal of Computational Chemistry|August 3, 2017
Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation using uncoupled frozen-density embeddingJohannes Heuser, Sebastian HöfenerJournal of Computational Chemistry|August 3, 2017
Estimating and modeling charge transfer from the SAPT induction energyShi Deng, Qiantao Wang, Pengyu RenJournal of Computational Chemistry|July 19, 2017
A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functionalManash Protim Borpuzari, Rahul KarJournal of Computational Chemistry|July 19, 2017
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transitionAndreas Lücke, Uwe Gerstmann, Thomas D Kühne, et al.Journal of Computational Chemistry|July 19, 2017
Constructing a multidimensional free energy surface like a spider weaving a webChangjun ChenJournal of Computational Chemistry|June 15, 2016
A polarizable, charge transfer model of water using the drude oscillatorSteven W RickJournal of Computational Chemistry|September 7, 2017
σ-holes and π-holes: Similarities and differencesPeter Politzer, Jane S MurrayJournal of Computational Chemistry|March 26, 2016
Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large moleculesYixiang Cao, Thomas Hughes, Dave Giesen, et al.Pageof 593