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<sup>-</sup> with polychlorinated hydrocarbons CH<sub>(4-n)</sub>Cl<sub>n</sub> (n=2–4).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 59, doi. 10.1007/s00214-003-0554-z
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Explicit definition of the reaction coordinate for the Jackels–Gu–Truhlar projection technique to compute harmonic vibrational frequencies along the intrinsic reaction path.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 68, doi. 10.1007/s00214-003-0560-1
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Correlation potentials for a multiconfigurational-based density functional theory with exact exchange.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 84, doi. 10.1007/s00214-004-0568-1
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Ab initio study of the oxidation of CH<sub>3</sub>SH to CH<sub>3</sub>SSCH<sub>3</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 95, doi. 10.1007/s00214-004-0570-7
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Generalized reaction-path Hamiltonian dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 75, doi. 10.1007/s00214-004-0571-6
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Performance of density functionals for calculation of reductive ring-opening reaction energies of Li<sup>+</sup>-EC and Li<sup>+</sup>-VC.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 106, doi. 10.1007/s00214-004-0572-5
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- Article