Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 2

Results: 11

Charge donation to and dearomatization of benzene attending complexation: DFT estimates of binding energies of TpMXO(L) with benzene, for Tp = hydridotris(pyrazolyl) borate, MXO = MoNO, ReCO, and WNO, and L = ammonia, N-methylimidazole, pyridine, phosphine, methyl isocyanide, and carbon monoxide

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 194, doi. 10.1002/jcc.20155

By:

Harman, W. Dean;
Trindle, Carl

Publication type:

Article

DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 123, doi. 10.1002/jcc.20137

By:

Deeth, Robert J.;
Fey, Natalie;
Williams-Hubbard, Benjamin

Publication type:

Article

Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl<sub>2</sub>, Br<sub>2</sub>, and BrCl.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 184, doi. 10.1002/jcc.20159

By:

Wang, Li;
Liu, Jing-Yao;
Li, Ze-Sheng;
Sun, Chia-Chung

Publication type:

Article

Urea: An ab initio and force field study of the gas and solid phases.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 169, doi. 10.1002/jcc.20153

By:

Sun, H.;
Kung, P. W.-C.

Publication type:

Article

Newly developed basis sets for density functional calculations.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 175, doi. 10.1002/jcc.20144

By:

Chiodo, S.;
Russo, N.;
Sicilia, E.

Publication type:

Article

Incorporating the effect of ionic strength in free energy calculations using explicit ions.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 115, doi. 10.1002/jcc.20156

By:

Donnini, Serena;
Mark, Alan E.;
Juffer, André H.;
Villa, Alessandra

Publication type:

Article

Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 145, doi. 10.1002/jcc.20149

By:

Benkova, Zuzana;
Sadlej, Andrzej J.;
Oakes, Roma E.;
Bell, Steven E. J.

Publication type:

Article

MoCalc: A new graphical user interface for molecular calculations.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 142, doi. 10.1002/jcc.20151

By:

Depizzol, Daniela Bertolini;
Paiva, Marcia Helena Moreira;
Dos Santos, Thiago Oliveira;
Gaudio, Anderson Coser

Publication type:

Article

Evolutionary method for the assembly of rigid protein fragments.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 131, doi. 10.1002/jcc.20150

By:

De Sancho, David;
Prieto, Lidia;
Rubio, Ana M.;
Rey, Antonio

Publication type:

Article

A quantum chemical method for rapid optimization of protein structures.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 160, doi. 10.1002/jcc.20154

By:

Wada, Mitsuhito;
Sakurai, Minoru

Publication type:

Article

Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 154, doi. 10.1002/jcc.20158

By:

Oakes, Roma E.;
Bell, Steven E. J.;
Benkova, Zuzana;
Sadlej, Andrzej J.

Publication type:

Article