Works matching IS 00207608 AND DT 1998 AND VI 70 AND IP 2

Results: 18

Theoretical models for γ-Al2O3 (110) surface hydroxylation: An ab initio embedded cluster study.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 359, doi. 10.1002/(SICI)1097-461X(1998)70:2<359::AID-QUA12>3.0.CO;2-7

By:

Fernández Sanz, Javier;
Rabaâ, Hasssan;
Poveda, Flor M.;
Márquez, Antonio M.;
Calzado, Carmen J.

Publication type:

Article

Oxygen binding to iron-porphyrin: A density functional study using both LSD and LSD+GC schemes.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 387, doi. 10.1002/(SICI)1097-461X(1998)70:2<387::AID-QUA16>3.0.CO;2-9

By:

Rovira, Carme;
Parrinello, Michele

Publication type:

Article

Intermolecular hydrogen bonding and low-wave-number vibrational spectra of formamide, N-methylformamide, and N-methylacetamide in the liquid state.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 241, doi. 10.1002/(SICI)1097-461X(1998)70:2<241::AID-QUA1>3.0.CO;2-U

By:

Torii, Hajime;
Tasumi, Mitsuo

Publication type:

Article

Spectroscopic constants and bonding features of the low-lying states of LiB and LiB+: Comparative study of VBSCF and MO theory.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 283, doi. 10.1002/(SICI)1097-461X(1998)70:2<283::AID-QUA4>3.0.CO;2-Q

By:

Cao, Zexing;
Wu, Wei;
Zhang, Qianer

Publication type:

Article

Ab initio study on the reaction 2NH2→NH+NH3.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 321, doi. 10.1002/(SICI)1097-461X(1998)70:2<321::AID-QUA8>3.0.CO;2-W

By:

Xu, Zhen-Feng;
Fang, De-Cai;
Fu, Xiao-Yuan

Publication type:

Article

Electronic structure of alumina surface.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 341, doi. 10.1002/(SICI)1097-461X(1998)70:2<341::AID-QUA10>3.0.CO;2-F

By:

Turi Nagy, L.;
Micov, M.;
Benco, Ľ.;
Liška, M.;
Mach, P.;
Tunega, D.

Publication type:

Article

Electronic structure and catalytic properties of Waugh-type anion (NiMo9O32)6−.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 375, doi. 10.1002/(SICI)1097-461X(1998)70:2<375::AID-QUA14>3.0.CO;2-B

By:

Xiao, Shen-Xiu;
Yang, Sheng-Yong;
Chen, Tian-Lang

Publication type:

Article

GROMOS-MD simulations on the coenzyme thiamin diphosphate in apoenzyme environment.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 407, doi. 10.1002/(SICI)1097-461X(1998)70:2<407::AID-QUA18>3.0.CO;2-8

By:

Friedemann, Rudolf;
Von Fircks, Anne;
Naumann, Stefan

Publication type:

Article

Hyperpolarizabilities of one-dimensional H n systems: Second hyperpolarizability density analyses for regular and charged solitonlike linear chains.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 269, doi. 10.1002/(SICI)1097-461X(1998)70:2<269::AID-QUA3>3.0.CO;2-S

By:

Nakano, M.;
Yamada, S.;
Kiribayashi, S.;
Yamaguchi, K.

Publication type:

Article

Theoretical study of structure and NMR properties of the μ-hydrido-bridged cyclodecyl cation and related systems.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 313, doi. 10.1002/(SICI)1097-461X(1998)70:2<313::AID-QUA7>3.0.CO;2-X

By:

Galasso, V.

Publication type:

Article

CO2 and NH3 interaction with ZnO surface: An AM1 study.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 367, doi. 10.1002/(SICI)1097-461X(1998)70:2<367::AID-QUA13>3.0.CO;2-9

By:

Martins, João B. L.;
Longo, Elson;
Taft, Carlton A.

Publication type:

Article

Ab initio relative stability of a few conformers of bilirubin in vacuo and in aqueous solution (PCM).

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 395, doi. 10.1002/(SICI)1097-461X(1998)70:2<395::AID-QUA17>3.0.CO;2-B

By:

Alagona, Giuliano;
Ghio, Caterina;
Agresti, Alessandro;
Pratesi, Riccardo

Publication type:

Article

Density functional investigations of carboxyl free radicals: Formyloxyl, acetyloxyl, and benzoyloxyl radicals.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 253, doi. 10.1002/(SICI)1097-461X(1998)70:2<253::AID-QUA2>3.0.CO;2-T

By:

Kieninger, Martina;
Ventura, Oscar N.;
Suhai, Sandor

Publication type:

Article

Difficulties of density functional theory in predicting the torsional potential of 2,2′-bithiophene.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 303, doi. 10.1002/(SICI)1097-461X(1998)70:2<303::AID-QUA6>3.0.CO;2-Y

By:

Viruela, Pedro M.;
Viruela, Rafael;
Orti, Enrique

Publication type:

Article

Theoretical model for the reaction mechanisms of singlet carbene analogs into unsaturated hydrocarbon and the origin of the activation barrier.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 291, doi. 10.1002/(SICI)1097-461X(1998)70:2<291::AID-QUA5>3.0.CO;2-P

By:

Sakai, Shogo

Publication type:

Article

Quantum mechanical treatment for the diffusion process of a hydrogen atom on the amorphous water ice surface.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 379, doi. 10.1002/(SICI)1097-461X(1998)70:2<379::AID-QUA15>3.0.CO;2-7

By:

Takahashi, Junko;
Nagaoka, Masataka;
Masuda, Koichi

Publication type:

Article

Creation of intensity theory in vibrational spectroscopy: Key role of ab initio quantum mechanical calculations.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 331, doi. 10.1002/(SICI)1097-461X(1998)70:2<331::AID-QUA9>3.0.CO;2-V

By:

Galabov, Boris;
Dudev, Todor;
Ilieva, Sonia;
Durig, James R.

Publication type:

Article

First principles study of Na adsorption on TiO2 (110) surface.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 351, doi. 10.1002/(SICI)1097-461X(1998)70:2<351::AID-QUA11>3.0.CO;2-F

By:

San Miguel, M. A.;
Calzado, C. J.;
Fernández Sanz, Javier

Publication type:

Article

Works matching IS 00207608 AND DT 1998 AND VI 70 AND IP 2

Theoretical models for γ-Al<sub>2</sub>O<sub>3</sub> (110) surface hydroxylation: An ab initio embedded cluster study.

Oxygen binding to iron-porphyrin: A density functional study using both LSD and LSD+GC schemes.

Intermolecular hydrogen bonding and low-wave-number vibrational spectra of formamide, N-methylformamide, and N-methylacetamide in the liquid state.

Spectroscopic constants and bonding features of the low-lying states of LiB and LiB<sup>+</sup>: Comparative study of VBSCF and MO theory.

Ab initio study on the reaction 2NH<sub>2</sub>→NH+NH<sub>3</sub>.

Electronic structure of alumina surface.

Electronic structure and catalytic properties of Waugh-type anion (NiMo<sub>9</sub>O<sub>32</sub>)<sup>6−</sup>.

GROMOS-MD simulations on the coenzyme thiamin diphosphate in apoenzyme environment.

Hyperpolarizabilities of one-dimensional H<sub> n</sub> systems: Second hyperpolarizability density analyses for regular and charged solitonlike linear chains.

Theoretical study of structure and NMR properties of the μ-hydrido-bridged cyclodecyl cation and related systems.

CO<sub>2</sub> and NH<sub>3</sub> interaction with ZnO surface: An AM1 study.

Ab initio relative stability of a few conformers of bilirubin in vacuo and in aqueous solution (PCM).

Density functional investigations of carboxyl free radicals: Formyloxyl, acetyloxyl, and benzoyloxyl radicals.

Difficulties of density functional theory in predicting the torsional potential of 2,2′-bithiophene.

Theoretical model for the reaction mechanisms of singlet carbene analogs into unsaturated hydrocarbon and the origin of the activation barrier.

Quantum mechanical treatment for the diffusion process of a hydrogen atom on the amorphous water ice surface.

Creation of intensity theory in vibrational spectroscopy: Key role of ab initio quantum mechanical calculations.

First principles study of Na adsorption on TiO<sub>2</sub> (110) surface.