Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 3

Results: 17

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 358, doi. 10.1002/jcc.20794

By:

Fias, Stijn;
Van Damme, Sofie;
Bultinck, Patrick

Publication type:

Article

Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO<sub>3</sub>.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 343, doi. 10.1002/jcc.20777

By:

Stashans, Arvids;
Chamba, Gaston;
Pinto, Henry

Publication type:

Article

Two-electron integral evaluation on the graphics processor unit.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 334, doi. 10.1002/jcc.20779

By:

Yasuda, Koji

Publication type:

Article

QM/MM study of catalytic methyl transfer by the N<sup>5</sup>-glutamine SAM-dependent methyltransferase and its inhibition by the nitrogen analogue of coenzyme.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 350, doi. 10.1002/jcc.20793

By:

Ruibo Wu;
Zexing Cao

Publication type:

Article

Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 317, doi. 10.1002/jcc.20745

By:

Alvarez-Ginarte, Yoanna María;
Marrero-Ponce, Yovani;
Ruiz-García, José Alberto;
Montero-Cabrera, Luis Alberto;
De La Vega, Jose Manuel García;
Marin, Pedro Noheda;
Crespo-Otero, Rachel;
Zaragoza, Francisco Torrens;
García-Domenech, Ramón

Publication type:

Article

Bond length and the electron density at the bond critical point: X&bond;X, Z&bond;Z, and C&bond;Z bonds (X = Li-F, Z = Na-Cl).

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 367, doi. 10.1002/jcc.20795

By:

Castillo, Norberto;
Robertson, Katherine N.;
Choi, S. C.;
Boyd, Russell J.;
Knop, Osvald

Publication type:

Article

Minimal molecular surfaces and their applications.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 380, doi. 10.1002/jcc.20796

By:

Bates, P. W.;
Wei, G. W.;
Shan Zhao

Publication type:

Article

McLafferty rearrangement of the radical cations of butanal and 3-fluorobutanal: A theoretical investigation of the concerted and stepwise mechanisms.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 392, doi. 10.1002/jcc.20797

By:

Norberg, Daniel;
Salhi-Benachenhou, Nessima

Publication type:

Article

An efficient first-principle approach for electronic structures calculations of nanomaterials.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 434, doi. 10.1002/jcc.20799

By:

Bin Gao;
Jiang, Jun;
Kai Liu;
Ziyu Wu;
Wei Lu;
Yi Luo

Publication type:

Article

Conformational analysis of arginine in gas phase—A strategy for scanning the potential energy surface effectively.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 407, doi. 10.1002/jcc.20798

By:

Schlund, Sebastian;
Müller, Robert;
Graßmann, Carsten;
Engels, Bernd

Publication type:

Article

A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal–ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 416, doi. 10.1002/jcc.20800

By:

Frison, Gilles;
Ohanessian, Gilles

Publication type:

Article

Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 445, doi. 10.1002/jcc.20801

By:

Wheatley, Richard J.

Publication type:

Article

WebProp: Web interface for ab initio calculation of molecular one-electron properties.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 488, doi. 10.1002/jcc.20802

By:

Ganesh, V.;
Kavathekar, Ritwik;
Rahalkar, Anuja;
Gadre, Shridhar R.

Publication type:

Article

Torsional effects on excitation energies of thiophene derivatives induced by β-substituents: Comparison between time-dependent density functional theory and approximated coupled cluster approaches.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 451, doi. 10.1002/jcc.20804

By:

Piacenza, M.;
Della Sala, F.;
Fabiano, E.;
Maiolo, T.;
Gigli, G.

Publication type:

Article

A comprehensive theoretical study on the hydrolysis of carbonyl sulfide in the neutral water.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 466, doi. 10.1002/jcc.20806

By:

Chao Deng;
Qiang-Gen Li;
Yi Ren;
Ning-Bew Wong;
San-Yan Chu;
Hua-Jie Zhu

Publication type:

Article

An insight into the environmental effects of the pocket of the active site of the enzyme. Ab initio ONIOM-molecular dynamics (MD) study on cytosine deaminase.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 458, doi. 10.1002/jcc.20805

By:

Matsubara, Toshiaki;
Dupuis, Michel;
Aida, Misako

Publication type:

Article

Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1,2-dihaloethanes.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 481, doi. 10.1002/jcc.20807

By:

Wong, Bryan M.;
Fadri, Maria M.;
Raman, Sumathy

Publication type:

Article