Works matching IS 1432881X AND DT 2004 AND VI 112 AND IP 4
Results: 20
Acid-catalysed oxidative ring-opening of epoxide by DMSO. Theoretical investigation of the effect of acid catalysts and substituents.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 290, doi. 10.1007/s00214-004-0579-y
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The costly process of creating a cavity inn-octanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 240, doi. 10.1007/s00214-004-0583-2
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Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O-H bond in methanol and the water O-H bond in water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 282, doi. 10.1007/s00214-004-0580-5
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Ab initio conformational maps in the gas phase and aqueous solution for a prototype of the glycosidic linkage.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 342, doi. 10.1007/s00214-004-0590-3
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The importance of nonconventional structures in the binding of Ni<sup>+</sup> to ethynylsilanes and ethynylgermanes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 298, doi. 10.1007/s00214-004-0587-y
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A density functional theory study of N<sub>2</sub>O formation from the reaction of NO with pyridine and with acridine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 270, doi. 10.1007/s00214-004-0575-2
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Solvent effects on the asymmetric Diels-Alder reaction between cyclopentadiene and (-)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 228, doi. 10.1007/s00214-004-0581-4
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An improved semiempirical method for hydrated systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 204, doi. 10.1007/s00214-004-0576-1
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Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 327, doi. 10.1007/s00214-004-0592-1
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Application of semiempirical quantum chemical methods as a scoring function in docking.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 313, doi. 10.1007/s00214-004-0589-9
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A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital-valence bond method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 254, doi. 10.1007/s00214-004-0585-0
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Determination of extremely localized molecular orbitals in the framework of density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 247, doi. 10.1007/s00214-004-0584-1
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Thirty years of continuum solvation chemistry: a review, and prospects for the near future.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 184, doi. 10.1007/s00214-004-0582-3
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Assignment of the first photoelectron band of the CH<sub>3</sub>CHCl radical using ab initio quantum mechanical calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 277, doi. 10.1007/s00214-004-0578-z
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Effects of protonation on proton-transfer processes in guanine-cytosine Watson-Crick base pairs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 318, doi. 10.1007/s00214-004-0591-2
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Rotational cooling ofLi<sub> 2</sub> (<sup> 1</sup> S<sub> g</sub><sup> +</sup> )molecules by ultracold collisions with a helium gas buffer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 263, doi. 10.1007/s00214-004-0586-z
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Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 217, doi. 10.1007/s00214-004-0577-0
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Complete-active-space self-consistent-field/Amber parameterization of the Lys296-retinal-Glu113 rhodopsin chromophore-counterion system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 335, doi. 10.1007/s00214-004-0593-0
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Theoretical study of the semihydrogenation of alkynes catalyzed by Pd(0) complexes: Is a zwitterionic pathway possible?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 305, doi. 10.1007/s00214-004-0588-x
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Jean-Louis Rivail Honorary Issue.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 179, doi. 10.1007/s00214-004-0604-1
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