Works in Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, Vol 131, Issue 6

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:

Geldof, D.;
Krishtal, A.;
Blockhuys, F.;
Alsenoy, C.

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:

Jin, Hua;
Lin, Wei;
Zhang, Ying;
Zhu, Jia;
Li, Yi;
Zhang, Yongfan;
Ding, Kaining;
Huang, Xin;
Chen, Wenkai

Publication type:

Article

Erratum to: Fifty years of TCA.

Published in:

2012

By:

Cramer, Christopher

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:

Sukrat, Kanjarat;
Tunega, Daniel;
Aquino, Adelia;
Lischka, Hans;
Parasuk, Vudhichai

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:

Szymanski, Paul;
El-Sayed, Mostafa

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:

Schäffer, Rainer;
Jansen, Georg

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:

Zhao, Jing-xiang;
Chen, Ying;
Fu, Hong-gang

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:

Cedillo, Andrés;
Neck, Dimitri;
Bultinck, Patrick

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:

Houriez, Céline;
Ferré, Nicolas;
Siri, Didier;
Tordo, Paul;
Masella, Michel

Publication type:

Article

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:

Alparone, Andrea

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:

Tai, Truong;
Tam, Nguyen;
Nguyen, Minh

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:

Dive, G.;
Robiette, R.;
Chenel, A.;
Ndong, M.;
Meier, C.;
Desouter-Lecomte, M.

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:

Crespo-Otero, Rachel;
Barbatti, Mario

Publication type:

Article

Preface to the special collection in honour of Vincenzo Barone.

Published in:

2012

By:

Russo, Nino;
Rega, Nadia;
Adamo, Carlo

Publication type:

Editorial

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:

Vleeschouwer, Freija;
Geerlings, Paul;
Proft, Frank

Publication type:

Article