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Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 8

Results: 7

1

Behavior of counterpoise correction in many‐body molecular clusters of organic compounds: Hartree–Fock interaction energy perspective.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 8, p. 568, doi. 10.1002/jcc.26814

By:

Nguyen, Anh L. P.;
Izgorodina, Ekaterina I.

Publication type:

Article

2

A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr<sub>3</sub>.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 8, p. 577, doi. 10.1002/jcc.26815

By:

Boziki, Ariadni;
Baudin, Pablo;
Liberatore, Elisa;
Ashari Astani, Negar;
Rothlisberger, Ursula

Publication type:

Article

3

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 8, p. 539, doi. 10.1002/jcc.26812

By:

Lu, Tian;
Chen, Qinxue

Publication type:

Article

4

A quantum‐chemical perspective on the laser‐induced alignment and orientation dynamics of the CH<sub>3</sub>X (X = F, Cl, Br, I) molecules.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 8, p. 519, doi. 10.1002/jcc.26811

By:

Simkó, Irén;
Chordiya, Kalyani;
Császár, Attila G.;
Kahaly, Mousumi Upadhyay;
Szidarovszky, Tamás

Publication type:

Article

5

Data set and fitting dependencies when estimating protein mutant stability: Toward simple, balanced, and interpretable models.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 8, p. 504, doi. 10.1002/jcc.26810

By:

Bæk, Kristoffer T.;
Kepp, Kasper P.

Publication type:

Article

6

Issue Information.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 8, p. 499, doi. 10.1002/jcc.26592
Publication type:: Article

7

Chemical repair of damaged leucine and tryptophane by thiophenols at close to diffusion‐controlled rates: Mechanisms and kinetics.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 8, p. 556, doi. 10.1002/jcc.26813

By:

Carreon‐Gonzalez, Mirzam;
Muñoz‐Rugeles, Leonardo;
Vivier‐Bunge, Annik;
Alvarez‐Idaboy, Juan Raul

Publication type:

Article