Works matching IS 1432881X AND DT 2008 AND VI 121 AND IP 5/6
Results: 13
On the mechanism of the OH initiated oxidation of acetylene in the presence of O<sub>2</sub> and NO<sub> x </sub>.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 219, doi. 10.1007/s00214-008-0467-y
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- Article
Chemical reaction paths and calculus of variations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 227, doi. 10.1007/s00214-008-0468-x
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- Article
Excited electronic and ionized states of the nitramide molecule, H<sub>2</sub>NNO<sub>2</sub>, studied by the symmetry-adapted-cluster configuration interaction method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 239, doi. 10.1007/s00214-008-0469-9
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- Article
Metal induced molecular nano-extraction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 247, doi. 10.1007/s00214-008-0470-3
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- Article
Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions.
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- 2008
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- Publication type:
- Letter
Rotational symmetry of the molecular potential energy in the Cartesian coordinates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 257, doi. 10.1007/s00214-008-0472-1
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- Article
Short- and long-range behavior of the inner and outer densities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 267, doi. 10.1007/s00214-008-0473-0
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- Article
The interconversion mechanism between TcO<sup>3+</sup> and TcO<sub>2</sub><sup>+</sup> core of <sup>99m</sup>Tc labeled amine-oxime (AO) complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 271, doi. 10.1007/s00214-008-0474-z
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- Article
Narcissistic reaction pathways: an example of Maxwell’s theorem of geometrical optics applied to the intrinsic reaction coordinate model.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 279, doi. 10.1007/s00214-008-0475-y
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- Article
Core-valence correlating basis sets for alkali and alkaline earth metal atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 289, doi. 10.1007/s00214-008-0476-x
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- Article
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for pentavalent and hexavalent actinide elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 297, doi. 10.1007/s00214-008-0477-9
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- Article
Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 307, doi. 10.1007/s00214-008-0479-7
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- Article
Regioselectivity preference of testosterone hydroxylation by cytochrome P450 3A4.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 313, doi. 10.1007/s00214-008-0480-1
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- Article