Works matching IS 1432881X AND DT 2010 AND VI 126 AND IP 5/6
Results: 9
Note on the electron–electron counterbalance hole.
- Published in:
- 2010
- By:
- Publication type:
- Letter
A sum-over-state scheme of analysis of hyperpolarizabilities and its application to spiroconjugated molecular system.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 323, doi. 10.1007/s00214-009-0691-0
- By:
- Publication type:
- Article
Theoretical study of the excited-state intramolecular proton transfer and rotamerism in 2,5-bis(2-hydroxyphenyl)-1,3,4-oxadiazole.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 351, doi. 10.1007/s00214-009-0694-x
- By:
- Publication type:
- Article
Theoretical design study on photophysical property of the B–N derivatives for OLED applications.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 361, doi. 10.1007/s00214-009-0695-9
- By:
- Publication type:
- Article
Theoretical basis for the correlation between energetic, magnetic, and electron density criteria of aromaticity: definition of molecular circuit electric conductance.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 339, doi. 10.1007/s00214-009-0692-z
- By:
- Publication type:
- Article
The optimum contraction of basis sets for calculating spin–spin coupling constants.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 371, doi. 10.1007/s00214-009-0699-5
- By:
- Publication type:
- Article
Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 315, doi. 10.1007/s00214-009-0704-z
- By:
- Publication type:
- Article
Accurate computational thermochemistry from explicitly correlated coupled-cluster theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 289, doi. 10.1007/s00214-010-0733-7
- By:
- Publication type:
- Article
Fluorene-based oligomers as red light-emitting materials: a density functional theory study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 305, doi. 10.1007/s00214-010-0740-8
- By:
- Publication type:
- Article