Works matching IS 1432881X AND DT 2004 AND VI 112 AND IP 2

Results: 6

Own N-layered integrated molecular orbital and molecular mechanics study of the reaction of OH- with polychlorinated hydrocarbons CH(4-n)Cln (n=2–4).

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 59, doi. 10.1007/s00214-003-0554-z

By:

Suyong Re;
Morokuma, Keiji

Publication type:

Article

Explicit definition of the reaction coordinate for the Jackels–Gu–Truhlar projection technique to compute harmonic vibrational frequencies along the intrinsic reaction path.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 68, doi. 10.1007/s00214-003-0560-1

By:

Natanson, Gregory A.

Publication type:

Article

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 84, doi. 10.1007/s00214-004-0568-1

By:

Gusarov, Sergey;
Malmqvist, Per-Åke;
Lindh, Roland;
Roos, Björn O.

Publication type:

Article

Ab initio study of the oxidation of CH3SH to CH3SSCH3.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 95, doi. 10.1007/s00214-004-0570-7

By:

Benassi, Rois

Publication type:

Article

Generalized reaction-path Hamiltonian dynamics.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 75, doi. 10.1007/s00214-004-0571-6

By:

González, Javoer;
Giménez, Xavier;
Bofill, Josep Maria

Publication type:

Article

Performance of density functionals for calculation of reductive ring-opening reaction energies of Li+-EC and Li+-VC.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 106, doi. 10.1007/s00214-004-0572-5

By:

Young-Kyu Han;
Ssang Uck Lee

Publication type:

Article

Works matching IS 1432881X AND DT 2004 AND VI 112 AND IP 2

Own N-layered integrated molecular orbital and molecular mechanics study of the reaction of OH<sup>-</sup> with polychlorinated hydrocarbons CH<sub>(4-n)</sub>Cl<sub>n</sub> (n=2–4).

Explicit definition of the reaction coordinate for the Jackels–Gu–Truhlar projection technique to compute harmonic vibrational frequencies along the intrinsic reaction path.

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange.

Ab initio study of the oxidation of CH<sub>3</sub>SH to CH<sub>3</sub>SSCH<sub>3</sub>.

Generalized reaction-path Hamiltonian dynamics.

Performance of density functionals for calculation of reductive ring-opening reaction energies of Li<sup>+</sup>-EC and Li<sup>+</sup>-VC.