Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 9

Results: 20

O deficiency in the rutile TiO2 (110) surface: Ab initio quantum chemical investigation of the electronic properties.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2054, doi. 10.1002/qua.21007

By:

Von Oertzen, G. U.;
Gerson, A. R.

Publication type:

Article

Multi‐channel coupling effects for electronic excitations leading to the b3∑u+, a3∑g+, and c3∏u states of H2.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2006, doi. 10.1002/qua.21006

By:

Taveira, A. M. A.;
Brescansin, L. M.;
Machado, A. M.;
Lee, M.‐T.

Publication type:

Article

Auxiliary functions for molecular integrals with Slater‐type orbitals. I. Translation methods.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 1986, doi. 10.1002/qua.21002

By:

Fernández, J. J.;
López, R.;
Ema, I.;
Ramírez, G.;
Fernández Rico, J.

Publication type:

Article

A graphical method to construct a phylogenetic tree.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 1998, doi. 10.1002/qua.21001

By:

Wang, Weiping;
Liao, Bo;
Wang, Tianming;
Zhu, Wen

Publication type:

Article

Theoretical study of the red‐ and blue‐shifted hydrogen bonds of nitroxyl and acetylene dimers.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2122, doi. 10.1002/qua.21000

By:

Liu, Ying;
Liu, Wenqing;
Yang, Yong;
Liu, Jianguo

Publication type:

Article

Computational study of some benzamidine‐based inhibitors of thrombin‐like snake venom proteinases.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2107, doi. 10.1002/qua.20999

By:

Henriques, Elsa S.;
Nascimento, Marco A. C.;
Ramos, Maria João

Publication type:

Article

Effects of Lagrangian multipliers on SWCNT in real space.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2100, doi. 10.1002/qua.20994

By:

Sünel, N.;
RIzaoǧlu, E.;
Harigaya, K.;
Özsoy, O.

Publication type:

Article

Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for H+ + LiH → Li + H2+ reaction.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 1979, doi. 10.1002/qua.20990

By:

Gögtas, Fahrettin

Publication type:

Article

Protonation of metal‐bound α‐hydroxycarboxylate ligand and implication for the role of homocitrate in nitrogenase: Computational study of the oxy‐bidentate chelate ring opening.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2161, doi. 10.1002/qua.20987

By:

Cao, Zexing;
Jin, Xi;
Zhou, Zhaohui;
Zhang, Qianer

Publication type:

Article

Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2090, doi. 10.1002/qua.20984

By:

Destefani, C. F.;
Vianna, J. D. M.;
Marques, G. E.

Publication type:

Article

Löwdin population analysis with and without rotational invariance.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2065, doi. 10.1002/qua.20981

By:

Bruhn, George;
Davidson, Ernest R.;
Mayer, Istvan;
Clark, Aurora E.

Publication type:

Article

Kinetics and structural aspects of the cisplatin interactions with guanine: A quantum mechanical description.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2129, doi. 10.1002/qua.20979

By:

Costa, Luiz Antônio S.;
Hambley, Trevor W.;
Rocha, Willian R.;
De Almeida, Wagner B.;
Dos Santos, Hélio F.

Publication type:

Article

Second‐order effects in the Hückel model of perturbed alternant hydrocarbons and their coincidence for specific one‐ and two‐center perturbations.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2145, doi. 10.1002/qua.20978

By:

Gineityte, V.

Publication type:

Article

Book review.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2169, doi. 10.1002/qua.20972

By:

Deumens, Erik

Publication type:

Article

MO‐LCAO approach and ab initio computations.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2014, doi. 10.1002/qua.20971

By:

Re, Giuseppe Del;
Capobianco, Amedeo

Publication type:

Article

Evaluation of DFT methods for computing the interaction energies of homomolecular and heteromolecular dimers of monosubstituted benzene.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2035, doi. 10.1002/qua.20969

By:

Godfrey‐Kittle, Andrew;
Cafiero, Mauricio

Publication type:

Article

Determination of the ionic radii by means of the Kohn–Sham potential: Identification of the chemical potential.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2044, doi. 10.1002/qua.20968

By:

Barrera, Mauricio;
Zuloaga, Fernando

Publication type:

Article

Theoretical study of the reaction mechanism of proton transfer in glycinamide.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2082, doi. 10.1002/qua.20924

By:

Zhang, Liqun;
Zhou, Zhengyu;
Du, Dongmei;
Yuan, Pei

Publication type:

Article

DFT calculations of the ionization potentials and electron affinities of serinamide.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2073, doi. 10.1002/qua.20918

By:

Lu, Jinfeng;
Zhu, Songling;
Zhou, Zhengyu;
Wu, Qunyan;
Zhao, Gang

Publication type:

Article

Scaling relations, virial theorem, and energy densities for long‐range and short‐range density functionals.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2026, doi. 10.1002/qua.20813

By:

Toulouse, Julien;
Gori‐Giorgi, Paola;
Savin, Andreas

Publication type:

Article