Works matching IS 1432-881X AND VI 129 AND IP 2 AND DT 2011
Results: 13
Structure and electronic properties of tris(4-hydroxy-1,5-naphthyridinato) aluminum (AlND3) and its methyl derivatives: a theoretical study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 131, doi. 10.1007/s00214-011-0908-x
- By:
- Publication type:
- Article
Coalescence of metastable states in chemical reactions: double poles of the scattering matrix and exceptional points.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 141, doi. 10.1007/s00214-011-0915-y
- By:
- Publication type:
- Article
Stereo-dynamics study of O + HCl → OH + Cl reaction on the A″, A′, and A′ states.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 173, doi. 10.1007/s00214-011-0917-9
- By:
- Publication type:
- Article
The elusive excited states of bithiophene: a CASPT2 detective story.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 161, doi. 10.1007/s00214-011-0916-x
- By:
- Publication type:
- Article
Computational studies of the interactions of I and I with TiO clusters: implications for dye-sensitized solar cells.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 199, doi. 10.1007/s00214-011-0920-1
- By:
- Publication type:
- Article
Picture change error correction in the radial distributions of canonical orbital densities and total electron density of radon atom: the effect of the size of nucleus and the basis set limit.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 181, doi. 10.1007/s00214-011-0918-8
- By:
- Publication type:
- Article
Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 219, doi. 10.1007/s00214-011-0922-z
- By:
- Publication type:
- Article
Stability criterion for organic ferromagnetism.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 151, doi. 10.1007/s00214-011-0923-y
- By:
- Publication type:
- Article
On the possible catalytic role of a single water molecule in the acetone + OH gas phase reaction: a theoretical pseudo-second-order kinetics study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 209, doi. 10.1007/s00214-011-0921-0
- By:
- Publication type:
- Article
The influence of thienyl- S, S-dioxidation on the photoluminescence and charge transport properties of dithienothiophenes: a theoretical study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 247, doi. 10.1007/s00214-011-0928-6
- By:
- Publication type:
- Article
Atoms in molecules: beyond Born-Oppenheimer paradigm.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 235, doi. 10.1007/s00214-011-0927-7
- By:
- Publication type:
- Article
Theoretical study of UV-Vis light absorption of some impurities in alkylbenzene type liquid scintillator solvents.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 229, doi. 10.1007/s00214-011-0926-8
- By:
- Publication type:
- Article
Tuning the electronic structures and optical properties of fluorene-based donor-acceptor copolymers by changing the acceptors: a theoretical study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 257, doi. 10.1007/s00214-011-0932-x
- By:
- Publication type:
- Article