Works matching IS 1432-881X AND VI 131 AND IP 6 AND DT 2012
Results: 15
Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1243-6
- By:
- Publication type:
- Article
Effects of Ti doping at the reduced SnO(110) surface with different oxygen vacancies: a first principles study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1231-x
- By:
- Publication type:
- Article
Erratum to: Fifty years of TCA.
- Published in:
- 2012
- By:
- Publication type:
- Correction Notice
Proton exchange reactions of C2-C4 alkanes sorbed in ZSM-5 zeolite.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1232-9
- By:
- Publication type:
- Article
Some recent developments in photoelectrochemical water splitting using nanostructured TiO: a short review.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1202-2
- By:
- Publication type:
- Article
Intermolecular exchange-induction energies without overlap expansion.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1235-6
- By:
- Publication type:
- Article
Si-embedded graphene: an efficient and metal-free catalyst for CO oxidation by NO or O.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1242-7
- By:
- Publication type:
- Article
Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1227-6
- By:
- Publication type:
- Article
Preface to the special collection in honour of Vincenzo Barone.
- Published in:
- 2012
- By:
- Publication type:
- Editorial
Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1239-2
- By:
- Publication type:
- Article
The Boron conundrum: the case of cationic clusters B with n = 2-20.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1241-8
- By:
- Publication type:
- Article
Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1236-5
- By:
- Publication type:
- Article
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1237-4
- By:
- Publication type:
- Article
Assessing the accuracy of a QM/MM//MD combined protocol to compute spectromagnetic properties of polyfunctional nitroxides in solution.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1240-9
- By:
- Publication type:
- Article
Radical electrophilicities in solvent.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1245-4
- By:
- Publication type:
- Article