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Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 24

Results: 5

1

TD‐DFT study of BIPS spiropyran: Effects of functionals and high‐polarity solvent on C<sub>spiro</sub>O bond dissociation and recovery.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 24, p. 1928, doi. 10.1002/jcc.27175

By:

Dobrovolskiy, Ivan N.;
Kostjukov, Victor V.

Publication type:

Article

2

An approach based on genetic algorithms and machine learning coupled for studying alloy and molecular clusters by optimizing quantum energy surfaces.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 24, p. 1956, doi. 10.1002/jcc.27174

By:

Rezende, Umar Lucio;
De Souza, Leonardo A.;
Belchior, Jadson C.

Publication type:

Article

3

Performance of the COSMO solvation model for photoacidity and basicity in water.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 24, p. 1941, doi. 10.1002/jcc.27173

By:

Ghiami‐Shomami, Ali;
Hättig, Christof

Publication type:

Article

4

A DFT and kinetic study: Is it possible to prepare epoxides without catalysts using the in‐situ generated peroxy radicals or peroxides by one‐step method?

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 24, p. 1917, doi. 10.1002/jcc.27172

By:

Wu, Yufeng;
Kang, Jiajie;
Gao, Wei;
Bi, Mingshu;
Yang, Dongcheng;
Ji, Runlai;
Meng, Qingwei;
Ma, Cunfei

Publication type:

Article

5

Issue Information.

Published in:: Journal of Computational Chemistry, 2023, v. 44, n. 24, p. 1913, doi. 10.1002/jcc.26918
Publication type:: Article