Showing results (1091-1100 of 5,929) with videos related to
Sort By:
Pageof 593
Journal of Computational Chemistry|February 3, 2021
The nature of persistent interactions in two model β-grasp proteins reveals the advantage of symmetry in stabilityJohn T Bedford, Jennifer Poutsma, Norou Diawara, et al.Journal of Computational Chemistry|November 5, 2021
The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)Regina Matveeva, Merete Falck Erichsen, Henrik Koch, et al.Journal of Computational Chemistry|November 29, 2021
Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in moleculesKevin M Lefrancois-Gagnon, Robert C MawhinneyJournal of Computational Chemistry|December 11, 2021
Computational study on noncovalent interactions between (n, n) single-walled carbon nanotubes and simple lignin model-compoundsJan Badorrek, Michael WalterJournal of Computational Chemistry|December 14, 2021
Distance geometry and protein loop modelingRodrigo Labiak, Carlile Lavor, Michael SouzaJournal of Computational Chemistry|December 3, 2021
Maximal occupation by bases of π-hole bands surrounding linear moleculesSteve ScheinerJournal of Computational Chemistry|December 6, 2021
Benchmark study on deep neural network potentials for small organic moleculesRohit Modee, Siddhartha Laghuvarapu, U Deva PriyakumarJournal of Computational Chemistry|September 2, 2022
Conformational energies of microsolvated Na+ clusters with protic and aprotic solvents from GFNn-xTB methodsArseniy A Otlyotov, Yury MinenkovJournal of Computational Chemistry|September 2, 2022
Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD-DFTİskender Muz, Mustafa KurbanJournal of Computational Chemistry|September 2, 2022
Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bondingTomás Bruce-Chwatt, Kevin J NaidooPageof 593