Works matching IS 1432881X AND DT 2021 AND VI 140 AND IP 11
Results: 10
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02852-8
- By:
- Publication type:
- Article
Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02845-7
- By:
- Publication type:
- Article
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02844-8
- By:
- Publication type:
- Article
Optical activities of helical polymers: a crystal orbital theory based on Wannier functions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02843-9
- By:
- Publication type:
- Article
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02834-w
- By:
- Publication type:
- Article
Mechanism of thermolysis of hydroxylamino-dinitroethylenes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02851-9
- By:
- Publication type:
- Article
Diagonalization-free self-consistent field approach with localized molecular orbitals.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02850-w
- By:
- Publication type:
- Article
High-pressure limit rate rules for intramolecular H-migration reactions of α,β-hydroxyalkylperoxy radicals.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02849-3
- By:
- Publication type:
- Article
Insights into the origin of selectivity for [2+2] cycloaddition step reaction involved in the mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy oxazaborolidine catalyst derived from (–)-β-pinene: an HMDFT and combined topological ELF, NCI and QTAIM study
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02848-4
- By:
- Publication type:
- Article
Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02847-5
- By:
- Publication type:
- Article