Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 3

Results: 27

Quantum chemical study of cyclic dipeptides.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 745, doi. 10.1002/qua.20985

By:

Zhu, Yanyan;
Tang, Mingsheng;
Shi, Xiaoyu;
Zhao, Yufen

Publication type:

Article

Comparative analysis of blue-shifted hydrogen bond versus conventional hydrogen bond in methyl radical complexes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 665, doi. 10.1002/qua.21090

By:

Tang, Kai;
Shi, Fu Qiang

Publication type:

Article

Comment on “On the original proof by reductio ad absurdum of the Hohenberg–Kohn theorem for many-electron Coulomb systems”.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 762, doi. 10.1002/qua.21102

By:

Szczepanik, W.;
Dulak, M.;
Wesolowski, T. A.

Publication type:

Article

Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe&bond;2S] clusters.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 609, doi. 10.1002/qua.21128

By:

Shoji, Mitsuo;
Koizumi, Kenichi;
Kitagawa, Yasutaka;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Optimizing the formula of rare earth-bearing materials: A computational chemistry investigation.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 712, doi. 10.1002/qua.21133

By:

Bertolus, Marjorie;
Defranceschi, Mireille

Publication type:

Article

Temperature-dependent conformational analysis of cyclononane: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 545, doi. 10.1002/qua.21135

By:

Franco, Mauro L.;
Ferreira, Dalva E. C.;
Dos Santos, Hélio F.;
De Almeida, Wagner B.

Publication type:

Article

Theoretical study of XCN- (X&dbond;F,Cl) anions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 680, doi. 10.1002/qua.21138

By:

Bhattacharyya, I.;
Bera, N. C.;
Das, A. K.

Publication type:

Article

Theoretical calculation of bond dissociation energies and heats of formation for nitromethane and polynitromethanes with density functional theory.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 515, doi. 10.1002/qua.21155

By:

Su, Xinfang;
Cheng, Xinlu;
Liu, Yonggang;
Li, Qinghuan

Publication type:

Article

Hydrogen bonding structure and many-body interactions in 1,3,5-triazine–(water)3 and 1,2,4-triazine–(water)3 complexes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 567, doi. 10.1002/qua.21158

By:

Li, Quan;
Huang, Fang‐Qian

Publication type:

Article

Analytical potential energy functions and theoretical spectroscopic constants for MX/MX- (M&dbond;Ge, Sn, Pb; X&dbond;O, S, Se, Te, Po) and LuA (A&dbond;H, F) systems: Density functional theory calculations.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 522, doi. 10.1002/qua.21159

By:

Jalbout, Abraham F.;
Li, Xin‐Hua;
Abou‐Rachid, Hakima

Publication type:

Article

Magnitude and significance of the higher-order reduced density matrix cumulants.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 703, doi. 10.1002/qua.21160

By:

Herbert, John M.

Publication type:

Article

Electronic structure and physicochemical properties of selected penicillins.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 628, doi. 10.1002/qua.21165

By:

Soriano‐Correa, Catalina;
Sánchez Ruiz, Juan F.;
Raya, A.;
Esquivel, Rodolfo O.

Publication type:

Article

Theoretical study of aromaticity in small hydrogen and metal cation clusters X<STACK>+3</STACK> (X=H, Li, Na, K, and Cu).

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 722, doi. 10.1002/qua.21166

By:

Yong, Liu;
Wu, Shao Dan;
Chi, Xian Xing

Publication type:

Article

Modification of optimal complete active space choices for the multiconfigurational spin-tensor electron propagator method for ionization potentials.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 694, doi. 10.1002/qua.21167

By:

Saha, Rajiv;
Ma, Dongxia;
Yeager, Danny L.

Publication type:

Article

Theoretical study of electrical and electrochemical properties of cyclopentanepentaone and its dicyanomethylene derivatives.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 637, doi. 10.1002/qua.21170

By:

Xue, Zhao‐Ming;
Chen, Chun‐Hua

Publication type:

Article

Structure and energetic of Bn (n = 2–12) clusters: Electronic structure calculations.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 729, doi. 10.1002/qua.21171

By:

Atiş, Murat;
Özdoğan, Cem;
Güvenç, Ziya B.

Publication type:

Article

Cascade configuration of logical gates processing information encoded in molecular potentials.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 754, doi. 10.1002/qua.21173

By:

Seminario, Jorge M.;
Yan, Liuming

Publication type:

Article

Quantum scattering calculation for reaction Br + H2 on two potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 657, doi. 10.1002/qua.21175

By:

Quan, Wei‐Long;
Tang, Ping‐Ying;
Tang, Bi‐Yu

Publication type:

Article

Basis-set optimization for first-principles simulation of liquid water.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 556, doi. 10.1002/qua.21180

By:

Kumar, Santosh;
Schelling, Patrick K.

Publication type:

Article

DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 574, doi. 10.1002/qua.21182

By:

Preat, Julien;
Loos, Pierre‐François;
Assfeld, Xavier;
Jacquemin, Denis;
Perpète, Eric A.

Publication type:

Article

From anisole to 1,2,4,5-tetramethoxybenzene: Theoretical study of the factors that determine the conformation of methoxy groups on a benzene ring.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 670, doi. 10.1002/qua.21183

By:

Velde, Christophe Vande;
Bultinck, Evi;
Tersago, Karla;
Alsenoy, Christian Van;
Blockhuys, Frank

Publication type:

Article

Off-atomic site charges in some anions, metal cations, and complexes: Significance for electrostatic properties and binding.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 597, doi. 10.1002/qua.21204

By:

Singh, A. K.;
Mishra, P. C.

Publication type:

Article

Associated and correlated quantum fluid dynamics in laser-induced ionization of helium.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 647, doi. 10.1002/qua.21205

By:

Vikas

Publication type:

Article

DFT and local MP2 study of switching process in a pH controllable molecular “shuttle”.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 685, doi. 10.1002/qua.21206

By:

Fomine, Serguei;
Guadarrama, Patricia;
Zolotukhin, Mikhail

Publication type:

Article

Exact analytical solutions to the Kratzer potential by the asymptotic iteration method.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 540, doi. 10.1002/qua.21141

By:

Bayrak, O.;
Boztosun, I.;
Ciftci, H.

Publication type:

Article

Hosoya polynomials of armchair open-ended nanotubes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 586, doi. 10.1002/qua.21161

By:

Xu, Shoujun;
Zhang, Heping

Publication type:

Article

Comment on “The electron-pair origin of anti-aromaticity: Spectroscopic manifestations”.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 764, doi. 10.1002/qua.21200

By:

Dufey, Florian

Publication type:

Article

Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 3

Quantum chemical study of cyclic dipeptides.

Comparative analysis of blue-shifted hydrogen bond versus conventional hydrogen bond in methyl radical complexes.

Comment on “On the original proof by reductio ad absurdum of the Hohenberg–Kohn theorem for many-electron Coulomb systems”.

Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe&bond;2S] clusters.

Optimizing the formula of rare earth-bearing materials: A computational chemistry investigation.

Temperature-dependent conformational analysis of cyclononane: An ab initio study.

Theoretical study of XCN<sup>-</sup> (X&dbond;F,Cl) anions.

Theoretical calculation of bond dissociation energies and heats of formation for nitromethane and polynitromethanes with density functional theory.

Hydrogen bonding structure and many-body interactions in 1,3,5-triazine–(water)<sub>3</sub> and 1,2,4-triazine–(water)<sub>3</sub> complexes.

Analytical potential energy functions and theoretical spectroscopic constants for MX/MX<sup>-</sup> (M&dbond;Ge, Sn, Pb; X&dbond;O, S, Se, Te, Po) and LuA (A&dbond;H, F) systems: Density functional theory calculations.

Magnitude and significance of the higher-order reduced density matrix cumulants.

Electronic structure and physicochemical properties of selected penicillins.

Theoretical study of aromaticity in small hydrogen and metal cation clusters X<STACK><sup>+</sup><sub>3</sub></STACK> (X=H, Li, Na, K, and Cu).

Modification of optimal complete active space choices for the multiconfigurational spin-tensor electron propagator method for ionization potentials.

Theoretical study of electrical and electrochemical properties of cyclopentanepentaone and its dicyanomethylene derivatives.

Structure and energetic of B<sub>n</sub> (n = 2–12) clusters: Electronic structure calculations.

Cascade configuration of logical gates processing information encoded in molecular potentials.

Quantum scattering calculation for reaction Br + H<sub>2</sub> on two potential energy surfaces.

Basis-set optimization for first-principles simulation of liquid water.

DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models.

From anisole to 1,2,4,5-tetramethoxybenzene: Theoretical study of the factors that determine the conformation of methoxy groups on a benzene ring.

Off-atomic site charges in some anions, metal cations, and complexes: Significance for electrostatic properties and binding.

Associated and correlated quantum fluid dynamics in laser-induced ionization of helium.

DFT and local MP2 study of switching process in a pH controllable molecular “shuttle”.

Exact analytical solutions to the Kratzer potential by the asymptotic iteration method.

Hosoya polynomials of armchair open-ended nanotubes.

Comment on “The electron-pair origin of anti-aromaticity: Spectroscopic manifestations”.