Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 4

Results: 28

Chiral discrimination in hydrogen-bonded complexes of hydrogen peroxide with methyl hydroperoxide: Theoretical study.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 935, doi. 10.1002/qua.20790

By:

Du, Dongmei;
Zhou, Zhengyu

Publication type:

Article

HF and MP2 calculations on CN-, N2, AlF, SiO, PN, SC, ClB, and P2 using correlated molecular wave functions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 943, doi. 10.1002/qua.20791

By:

Muniz, E. P.;
Jorge, F. E.

Publication type:

Article

Complexes self-associate by hydrogen bonding and metallophilic attraction: Theoretical study.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 906, doi. 10.1002/qua.20814

By:

Mendizabal, Fernando;
Reyes, Dana;
Olea‐Azar, Claudio

Publication type:

Article

Ab initio studies on excited state intramolecular electron transfer in 4-amino-N-methylphthalimide and 3-amino-N-methylphthalimide.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 913, doi. 10.1002/qua.20866

By:

Sen, Kakali;
Basu, Samita;
Bhattacharyya, Dhananjay

Publication type:

Article

Theoretical investigation of the decomposition of acyl azides: Molecular orbital treatment.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 863, doi. 10.1002/qua.20792

By:

Abu‐Eittah, Rafie H.;
Mohamed, Adel A.;
Al‐Omar, Ahmed M.

Publication type:

Article

DFT computational studies on rotation barriers, tautomerism, intramolecular hydrogen bond, and solvent effects in 8-hydroxyquinoline.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 876, doi. 10.1002/qua.20759

By:

Shchavlev, Andrew E.;
Pankratov, Alexei N.;
Shalabay, Alexei V.

Publication type:

Article

Gallium phosphides GAmPn (m + n = 2–5) and their anions: Structures, electron affinities, and vibrational frequencies.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 968, doi. 10.1002/qua.20779

By:

Guo, Ling;
Wu, Haishun

Publication type:

Article

Theoretical study of the mechanism of CH2CO + CN reaction.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 894, doi. 10.1002/qua.20780

By:

Sun, Hao;
He, Hong‐Qing;
Hong, Bo;
Chang, Ying‐Fei;
An, Zhe;
Wang, Rong‐Shun

Publication type:

Article

Quasi-classical fluctuation–dissipation description of dielectric loss in oxides with implications for quantum information processing.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 986, doi. 10.1002/qua.20789

By:

Dunne, Lawrence J.;
Axelsson, Anna‐Karin;
Alford, Neil McN.;
Breeze, Jonathan;
Aupi, Xavi;
Brändas, Erkki J.

Publication type:

Article

Excited state properties of the chromophore of the asFP595 chromoprotein: 2D and 3D theoretical analyses.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 1020, doi. 10.1002/qua.20815

By:

Sun, Mengtao

Publication type:

Article

Theoretical study of CH...O hydrogen bond in proton transfer reaction of glycine.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 1001, doi. 10.1002/qua.20817

By:

Selvarengan, P.;
Kolandaivel, P.

Publication type:

Article

Electronic structure and stability of BP clusters: theoretical calculations for (BP)n (n = 2–4).

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 960, doi. 10.1002/qua.20818

By:

Qu, Yuhui;
Ma, Wanyong;
Bian, Xiufang;
Tang, Hongwei;
Tian, Weixing

Publication type:

Article

Theoretical studies of structural and electronic properties of AlnAsn clusters.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 887, doi. 10.1002/qua.20820

By:

Goswami, Biplab;
Ghosh, Chanchal;
Pal, Sougata;
Sarkar, Pranab

Publication type:

Article

Theoretical study of molecular conduction: I. Effective Green's function based on perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 803, doi. 10.1002/qua.20819

By:

Shimazaki, Tomomi;
Yamashita, Koichi

Publication type:

Article

Computation of the eigenvalues of the one-dimensional Schrödinger equation by symplectic methods.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 795, doi. 10.1002/qua.20816

By:

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

Publication type:

Article

Bound states of helium atom in dense plasmas.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 814, doi. 10.1002/qua.20822

By:

Kar, Sabyasachi;
Ho, Y. K.

Publication type:

Article

Effects of π bond type, backbone size, and halogen on structural and spectroscopic properties of hydrogen-bonded complexes of the X&bond;H ... π type between alkenes or alkynes and haloacids (HF and HCl).

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 1009, doi. 10.1002/qua.20823

By:

Ventura, E.;
Do Monte, S. A.;
Fragoso, W.;
Braga, C. F.;
Araújo, R. C. M. U.

Publication type:

Article

Charge-induced modulation of magnetic interactions in a [2 × 2] metal-organic grid complex<FNR></FNR><FN>This article was presented at the Eighth European Workshop on Quantum Systems in Chemistry and Physics in Spetses, Greece, August 30 to September 4, 2003. </FN>

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 994, doi. 10.1002/qua.20824

By:

Romeike, C.;
Wegewijs, M. R.;
Wenzel, W.;
Ruben, M.;
Schoeller, H.

Publication type:

Article

Reinvestigation into the ring-opening process of monochloroethylene oxide by quantum chemical calculations.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 952, doi. 10.1002/qua.20843

By:

Shinoda, Hiroyuki;
Mori, Yoshihiro;
Mizuguchi, Mineyuki

Publication type:

Article

Alkylation of enolates: An electrophilicity perspective.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 852, doi. 10.1002/qua.20844

By:

Elango, M.;
Parthasarathi, R.;
Subramanian, V.;
Chattaraj, P. K.

Publication type:

Article

Semiempirical hyperspherical model for 4HeN clusters.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 981, doi. 10.1002/qua.20845

By:

Lohr, Lawrence L.;
Blinder, S. M.

Publication type:

Article

Quantum wave packet study of N(2D) + H2 reactive scattering.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 833, doi. 10.1002/qua.20846

By:

Gogtas, Fahrettin;
Bulut, Niyazi

Publication type:

Article

Multi-state multi-reference Møller–Plesset second-order perturbation theory for molecular calculations.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 773, doi. 10.1002/qua.20848

By:

Franz, Jan

Publication type:

Article

Thinking inside the box: Novel linear scaling algorithm for Coulomb potential evaluation.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 787, doi. 10.1002/qua.20849

By:

Thompson, David C.;
Ayers, Paul W.

Publication type:

Article

Atomic branching in molecules.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 823, doi. 10.1002/qua.20850

By:

Estrada, Ernesto;
Rodríguez‐Velázquez, Juan A.;
Randić, Milan

Publication type:

Article

Symplectic partitioned Runge–Kutta scheme for Maxwell's equations.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 839, doi. 10.1002/qua.20852

By:

Huang, Zhi‐Xiang;
Wu, Xian‐Liang

Publication type:

Article

Are the hydrogen bonds involving sulfur bases inverse or anomalous?

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 928, doi. 10.1002/qua.20853

By:

Vila, Antonio;
Mosquera, Ricardo A.

Publication type:

Article

Cooperativity of conventional and unconventional hydrogen bonds involving imidazole.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 843, doi. 10.1002/qua.20854

By:

Kar, Tapas;
Scheiner, Steve

Publication type:

Article

Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 4

Chiral discrimination in hydrogen-bonded complexes of hydrogen peroxide with methyl hydroperoxide: Theoretical study.

HF and MP2 calculations on CN<sup>-</sup>, N<sub>2</sub>, AlF, SiO, PN, SC, ClB, and P<sub>2</sub> using correlated molecular wave functions.

Complexes self-associate by hydrogen bonding and metallophilic attraction: Theoretical study.

Ab initio studies on excited state intramolecular electron transfer in 4-amino-N-methylphthalimide and 3-amino-N-methylphthalimide.

Theoretical investigation of the decomposition of acyl azides: Molecular orbital treatment.

DFT computational studies on rotation barriers, tautomerism, intramolecular hydrogen bond, and solvent effects in 8-hydroxyquinoline.

Gallium phosphides GA<sub>m</sub>P<sub>n</sub> (m + n = 2–5) and their anions: Structures, electron affinities, and vibrational frequencies.

Theoretical study of the mechanism of CH<sub>2</sub>CO + CN reaction.

Quasi-classical fluctuation–dissipation description of dielectric loss in oxides with implications for quantum information processing.

Excited state properties of the chromophore of the asFP595 chromoprotein: 2D and 3D theoretical analyses.

Theoretical study of CH...O hydrogen bond in proton transfer reaction of glycine.

Electronic structure and stability of BP clusters: theoretical calculations for (BP)<sub>n</sub> (n = 2–4).

Theoretical studies of structural and electronic properties of Al<sub>n</sub>As<sub>n</sub> clusters.

Theoretical study of molecular conduction: I. Effective Green's function based on perturbation theory.

Computation of the eigenvalues of the one-dimensional Schrödinger equation by symplectic methods.

Bound states of helium atom in dense plasmas.

Effects of π bond type, backbone size, and halogen on structural and spectroscopic properties of hydrogen-bonded complexes of the X&bond;H ... π type between alkenes or alkynes and haloacids (HF and HCl).

Charge-induced modulation of magnetic interactions in a [2 × 2] metal-organic grid complex<FNR></FNR><FN>This article was presented at the Eighth European Workshop on Quantum Systems in Chemistry and Physics in Spetses, Greece, August 30 to September 4, 2003. </FN>

Reinvestigation into the ring-opening process of monochloroethylene oxide by quantum chemical calculations.

Alkylation of enolates: An electrophilicity perspective.

Semiempirical hyperspherical model for <sup>4</sup>He<sub>N</sub> clusters.

Quantum wave packet study of N(<sup>2</sup>D) + H<sub>2</sub> reactive scattering.

Multi-state multi-reference Møller–Plesset second-order perturbation theory for molecular calculations.

Thinking inside the box: Novel linear scaling algorithm for Coulomb potential evaluation.

Atomic branching in molecules.

Symplectic partitioned Runge–Kutta scheme for Maxwell's equations.

Are the hydrogen bonds involving sulfur bases inverse or anomalous?

Cooperativity of conventional and unconventional hydrogen bonds involving imidazole.