Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 12

Results: 11

Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1185, doi. 10.1002/jcc.26165

By:

Ciancaleoni, Gianluca;
Belpassi, Leonardo

Publication type:

Article

Cover Image, Volume 41, Issue 12.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 12, p. C2, doi. 10.1002/jcc.25919
Publication type:: Article

Fractional occupation numbers and self‐interaction correction‐scaling methods with the Fermi‐Löwdin orbital self‐interaction correction approach.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1200, doi. 10.1002/jcc.26168

By:

Aquino, Fredy W.;
Shinde, Ravindra;
Wong, Bryan M.

Publication type:

Article

Distributed and multicore QuBiLS‐MIDAS software v2.0: Computing chiral, fuzzy, weighted and truncated geometrical molecular descriptors based on tensor algebra.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1209, doi. 10.1002/jcc.26167

By:

García‐Jacas, César R.;
Marrero‐Ponce, Yovani;
Vivas‐Reyes, Ricardo;
Suárez‐Lezcano, José;
Martinez‐Rios, Felix;
Terán, Julio E.;
Aguilera‐Mendoza, Longendri

Publication type:

Article

Lone pairs mapping by Laplacian of <sup>3</sup>He NMR chemical shift.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1194, doi. 10.1002/jcc.26166

By:

Tupikina, Elena Yu.;
Tokhadze, Konstantin G.;
Denisov, Gleb S.;
Tolstoy, Peter M.

Publication type:

Article

Importance of model size in quantum mechanical studies of DNA intercalation.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1175, doi. 10.1002/jcc.26164

By:

Harding, Drew P.;
Kingsley, Laura J.;
Spraggon, Glen;
Wheeler, Steven E.

Publication type:

Article

Following the evolution of excited states along photochemical reaction pathways.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1156, doi. 10.1002/jcc.26162

By:

Campetella, Marco;
Sanz García, Juan

Publication type:

Article

Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1144, doi. 10.1002/jcc.26161

By:

Simm, Gregor N.;
Türtscher, Paul L.;
Reiher, Markus

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1139, doi. 10.1002/jcc.25920
Publication type:: Article

Cover Image, Volume 41, Issue 12.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 12, p. C1, doi. 10.1002/jcc.25919
Publication type:: Article

Extended Koopmans' theorem at the second‐order perturbation theory.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 12, p. 1165, doi. 10.1002/jcc.26163

By:

Gu, Yonghao;
Xu, Xin

Publication type:

Article