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Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 23

Results: 6

1

Molecular tailoring approach as tool for revealing resonance‐assisted hydrogen bond: Case study of Z‐pyrrolylenones with the NH⋯OС intramolecular hydrogen bond.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 23, p. 1596, doi. 10.1002/jcc.26960

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta

Publication type:

Article

2

Imidazole and nitroimidazole derivatives as NADH‐fumarate reductase inhibitors: Density functional theory studies, homology modeling, and molecular docking.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 23, p. 1573, doi. 10.1002/jcc.26959

By:

Campos‐Fernández, Linda;
Ortiz‐Muñiz, Rocío;
Cortés‐Barberena, Edith;
Mares‐Sámano, Sergio;
Garduño‐Juárez, Ramón;
Soriano‐Correa, Catalina

Publication type:

Article

3

Molecular properties and tautomeric equilibria of isolated flavins.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 23, p. 1561, doi. 10.1002/jcc.26957

By:

Curtolo, Felipe;
Arantes, Guilherme M.

Publication type:

Article

4

Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 23, p. 1543, doi. 10.1002/jcc.26956

By:

Gorantla, Sai Manoj N. V. T.;
Mondal, Kartik Chandra

Publication type:

Article

5

Automation of AMOEBA polarizable force field for small molecules: Poltype 2.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 23, p. 1530, doi. 10.1002/jcc.26954

By:

Walker, Brandon;
Liu, Chengwen;
Wait, Elizabeth;
Ren, Pengyu

Publication type:

Article

6

Issue Information.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 23, p. 1525, doi. 10.1002/jcc.26651
Publication type:: Article