Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 6

Results: 12

Double proton transfer and one-electron oxidation behavior in double H-bonded glycinamide-glycine complex in the gas phase.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 552, doi. 10.1002/jcc.20191

By:

Li, Ping;
Bu, Yuxiang

Publication type:

Article

The OH• + CH3SH reaction: Support for an addition-elimination mechanism from ab initio calculations.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 612, doi. 10.1002/jcc.20195

By:

Muiño, Pedro L.

Publication type:

Article

Theoretical insights into the mechanism of acetylcholinesterase-catalyzed acylation of acetylcholine.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 606, doi. 10.1002/jcc.20199

By:

Manojkumar, T. K.;
Cui, Chunzhi;
Kim, Kwang S.

Publication type:

Article

Theoretical study for the reaction of CH3OCl with Cl atom.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 642, doi. 10.1002/jcc.20202

By:

He, Hong-Qing;
Liu, Jing-Yao;
Li, Ze-Sheng;
Sun, Chia-Chung

Publication type:

Article

Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 561, doi. 10.1002/jcc.20192

By:

Cummins, Peter L.;
Gready, Jill E.

Publication type:

Article

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 569, doi. 10.1002/jcc.20190

By:

González-García, Núria;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Magic number silicon dioxide-based clusters: Laser ablation-mass spectrometric and density functional theory studies.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 584, doi. 10.1002/jcc.20194

By:

Kong, Qingyu;
Zhao, Li;
Wang, Wenning;
Wang, Chen;
Xu, Can;
Zhang, Wingham;
Liu, Lei;
Fan, Kangnian;
Li, Yufen;
Zhuang, Jun

Publication type:

Article

Fitting complex potential energy surfaces to simple model potentials: Application of the simplex-annealing method.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 523, doi. 10.1002/jcc.20168

By:

Bustos Marún, Raúl A.;
Coronado, Eduardo A.;
Ferrero, Juan C.

Publication type:

Article

Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. I. Presentation of the basic concept and application to a pure diffusion system.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 619, doi. 10.1002/jcc.20200

By:

Rudolph, Manfred

Publication type:

Article

Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 599, doi. 10.1002/jcc.20196

By:

Pulay, Peter;
Saebo, Svein;
Malagoli, Massimo;
Baker, Jon

Publication type:

Article

Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. II. Application to systems comprising first-order chemical reactions.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 633, doi. 10.1002/jcc.20201

By:

Rudolph, Manfred

Publication type:

Article

The behavior of transition metal nitrido bonds towards protonation rationalized by means of localized bonding schemes and their weights.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 532, doi. 10.1002/jcc.20189

By:

Bachler, Vinzenz

Publication type:

Article

Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 6

Double proton transfer and one-electron oxidation behavior in double H-bonded glycinamide-glycine complex in the gas phase.

The OH<sup>•</sup> + CH<sub>3</sub>SH reaction: Support for an addition-elimination mechanism from ab initio calculations.

Theoretical insights into the mechanism of acetylcholinesterase-catalyzed acylation of acetylcholine.

Theoretical study for the reaction of CH<sub>3</sub>OCl with Cl atom.

Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation.

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH.

Magic number silicon dioxide-based clusters: Laser ablation-mass spectrometric and density functional theory studies.

Fitting complex potential energy surfaces to simple model potentials: Application of the simplex-annealing method.

Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. I. Presentation of the basic concept and application to a pure diffusion system.

Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules.

Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. II. Application to systems comprising first-order chemical reactions.

The behavior of transition metal nitrido bonds towards protonation rationalized by means of localized bonding schemes and their weights.