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Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 31

Results: 6

1

A comprehensive analysis of charge transfer effects on donor‐pyrene (bridge)‐acceptor systems using different substituents.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 31, p. 2424, doi. 10.1002/jcc.27208

By:

Borges, Itamar;
Guimarães, Roberta M. P. O.;
Monteiro‐de‐Castro, Gabriel;
Rosa, Nathália M. P.;
Nieman, Reed;
Lischka, Hans;
Aquino, Adelia J. A.

Publication type:

Article

2

Resonance Raman spectra and excited state properties of methyl viologen and its radical cation from time‐dependent density functional theory.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 31, p. 2414, doi. 10.1002/jcc.27207

By:

Ozuguzel, Umut;
Aquino, Adelia J. A.;
Nieman, Reed;
Minteer, Shelley D.;
Korzeniewski, Carol

Publication type:

Article

3

Water/organic liquid interface properties with amine, carboxyl, thiol, and methyl terminal groups as seen from MD simulations.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 31, p. 2404, doi. 10.1002/jcc.27205

By:

Capar, M. Ilk;
Cetin, A.;
Zakharov, A. V.

Publication type:

Article

4

Total and orbital density‐based analyses of molecules revealing long‐range interaction regions.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 31, p. 2391, doi. 10.1002/jcc.27204

By:

Hasebe, Masatoshi;
Tsutsumi, Takuro;
Taketsugu, Tetsuya;
Tsuneda, Takao

Publication type:

Article

5

A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 31, p. 2374, doi. 10.1002/jcc.27203

By:

Ugandi, Mihkel;
Roemelt, Michael

Publication type:

Article

6

Issue Information.

Published in:: Journal of Computational Chemistry, 2023, v. 44, n. 31, p. 2369, doi. 10.1002/jcc.26925
Publication type:: Article