Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 24
Results: 5
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
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- Publication type:
- Article
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
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- Article
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
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- Article
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
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- Publication type:
- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 24, p. 1913, doi. 10.1002/jcc.26918
- Publication type:
- Article