Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 5

Results: 23

B3LYP study of the dipole moment and the static dipole (hyper)polarizabilities of para-nitroaniline in gas phase.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1130, doi. 10.1002/qua.20821

By:

Soscún, Humberto;
Castellano, Olga;
Bermúdez, Yaneth;
Toro, Carlos;
Cubillán, Nestor;
Hinchliffe, Alan;
Phu, Xuan Nguyen

Publication type:

Article

N-band Hubbard models. III. Boson–fermion and interaction–boson models for high-Tc superconductivity.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1052, doi. 10.1002/qua.20851

By:

Yamaguchi, K.;
Nakano, M.;
Nagao, H.;
Okumura, M.;
Yamanaka, S.;
Kawakami, T.;
Yamada, S.;
Yamaki, D.;
Kitagawa, Y.;
Takeda, R.;
Nitta, H.

Publication type:

Article

Dispersion treatment for NDDO-based semiempirical MO techniques.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1208, doi. 10.1002/qua.20856

By:

Martin, Bodo;
Clark, Timothy

Publication type:

Article

A new approach for the two-electron cumulant in natural orbital functional theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1093, doi. 10.1002/qua.20858

By:

Piris, Mario

Publication type:

Article

Analyzing the contribution of individual resonance poles of the S-matrix to two-channel scattering.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1105, doi. 10.1002/qua.20859

By:

Rakityansky, S. A.;
Elander, N.

Publication type:

Article

Fe(CO)4 flexible as a two-level system avoided conical intersection.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1225, doi. 10.1002/qua.20860

By:

Apostolova, E. S.

Publication type:

Article

Nonperturbative solutions for one-dimensional Schrödinger equation with position-dependent mass.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1027, doi. 10.1002/qua.20861

By:

Solimannejad, Mohammad;
Moayedi, Seyed Kamran;
Tavakoli, Majid

Publication type:

Article

Proton affinity of five-membered heterocyclic amines: Assessment of computational procedures<FNR></FNR><FN>IICT communication number: 050827. </FN>.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1217, doi. 10.1002/qua.20862

By:

Rao, J. Srinivasa;
Sastry, G. Narahari

Publication type:

Article

Ab initio study of Rg2I- (Rg = Ar, Kr, Xe).

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1086, doi. 10.1002/qua.20871

By:

Li, X.;
Zhao, Y.;
Jing, X.;
Liu, F.;
Hao, F.

Publication type:

Article

Theoretical study of initiated reaction mechanism of polymerization of maleic anhydride catalyzed by OH-1 anion.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1145, doi. 10.1002/qua.20864

By:

Xiao, Hua;
Feng‐Li, Bei;
Xin, Wang;
Xu‐Jie, Yang;
Lu‐De, Lu

Publication type:

Article

Semiclassical path integral theory of a double-well potential in an electric field.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1032, doi. 10.1002/qua.20865

By:

Douvropoulos, Theodosios G.;
Nicolaides, Cleanthes A.

Publication type:

Article

Electronic structure of BeH2.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1153, doi. 10.1002/qua.20868

By:

Penotti, Fabio E.

Publication type:

Article

Density functional study of structural and electronic properties of AlnN (1 ≤ n ≤ 12) clusters.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1250, doi. 10.1002/qua.20870

By:

Guo, Ling;
Wu, Hai‐Shun

Publication type:

Article

Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1160, doi. 10.1002/qua.20863

By:

Jalkanen, K. J.;
Würtz Jürgensen, V.;
Claussen, A.;
Rahim, A.;
Jensen, G. M.;
Wade, R. C.;
Nardi, F.;
Jung, C.;
Degtyarenko, I. M.;
Nieminen, R. M.;
Herrmann, F.;
Knapp‐Mohammady, M.;
Niehaus, T. A.;
Frimand, K.;
Suhai, S.

Publication type:

Article

Hierarchy of equations in the generalized density functional theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1043, doi. 10.1002/qua.20872

By:

Nagy, Á.

Publication type:

Article

Blue-shifted and red-shifted hydrogen bonds: Theoretical study of the CH3CHO· · ·HNO complexes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1199, doi. 10.1002/qua.20873

By:

Yang, Yong;
Zhang, Weijun;
Gao, Xiaoming

Publication type:

Article

Field-assisted dissociative ionization of CH2I2 induced by femtosecond laser field.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1138, doi. 10.1002/qua.20874

By:

Wang, Yan‐Qiu;
Zhu, Jing‐Yi;
Wang, Li;
Cong, Shu‐Lin

Publication type:

Article

Treating hydrogen bonding in ab initio calculation of biopolymers.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1267, doi. 10.1002/qua.20875

By:

Mei, Ye;
Wu, Emilia L.;
Han, K.L.;
Zhang, J.Z.H.

Publication type:

Article

Potential energy surface of thionylimide.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1237, doi. 10.1002/qua.20876

By:

Bharatam, P. V.;
Amita;
Kaur, D.;
Senthil Kumar, P.

Publication type:

Article

Z. Kalogiratou, Th. Monovasilis, T. E. Simos, Computation of the eigenvalues of the one-dimensional Schrödinger equation by symplectic methods, International Journal of Quantum Chemistry (2006) 106(4)795–802.

Published in:

2006

By:

Kalogiratou, Z.;
Monovasilis;
Simos, T. E.

Publication type:

Erratum

Theoretical studies on water–tetracaine interaction.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1277, doi. 10.1002/qua.20881

By:

Bernardi, R. C.;
Gomes, D. E. B.;
Pascutti, P. G.;
Ito, A. S.;
Ota, A. T.

Publication type:

Article

Ab initio quantum chemical studies of reaction mechanism for CN with CH2CO.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1076, doi. 10.1002/qua.20884

By:

Zhang, Weichao;
Du, Benni

Publication type:

Article

New classes of orthogonal polynomials.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 5, p. 1258, doi. 10.1002/qua.20890

By:

Srivastava, Vipin;
Ramesh Naidu, A.

Publication type:

Article

Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 5

B3LYP study of the dipole moment and the static dipole (hyper)polarizabilities of para-nitroaniline in gas phase.

N-band Hubbard models. III. Boson–fermion and interaction–boson models for high-T<sub>c</sub> superconductivity.

Dispersion treatment for NDDO-based semiempirical MO techniques.

A new approach for the two-electron cumulant in natural orbital functional theory.

Analyzing the contribution of individual resonance poles of the S-matrix to two-channel scattering.

Fe(CO)<sub>4</sub> flexible as a two-level system avoided conical intersection.

Nonperturbative solutions for one-dimensional Schrödinger equation with position-dependent mass.

Proton affinity of five-membered heterocyclic amines: Assessment of computational procedures<FNR></FNR><FN>IICT communication number: 050827. </FN>.

Ab initio study of Rg<sub>2</sub>I<sup>-</sup> (Rg = Ar, Kr, Xe).

Theoretical study of initiated reaction mechanism of polymerization of maleic anhydride catalyzed by OH<sup>-1</sup> anion.

Semiclassical path integral theory of a double-well potential in an electric field.

Electronic structure of BeH<sub>2</sub>.

Density functional study of structural and electronic properties of Al<sub>n</sub>N (1 ≤ n ≤ 12) clusters.

Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach.

Hierarchy of equations in the generalized density functional theory.

Blue-shifted and red-shifted hydrogen bonds: Theoretical study of the CH<sub>3</sub>CHO· · ·HNO complexes.

Field-assisted dissociative ionization of CH<sub>2</sub>I<sub>2</sub> induced by femtosecond laser field.

Treating hydrogen bonding in ab initio calculation of biopolymers.

Potential energy surface of thionylimide.

Z. Kalogiratou, Th. Monovasilis, T. E. Simos, Computation of the eigenvalues of the one-dimensional Schrödinger equation by symplectic methods, International Journal of Quantum Chemistry (2006) 106(4)795–802.

Theoretical studies on water–tetracaine interaction.

Ab initio quantum chemical studies of reaction mechanism for CN with CH<sub>2</sub>CO.

New classes of orthogonal polynomials.