Works matching IS 1432881X AND DT 2009 AND VI 124 AND IP 1/2
Results: 12
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 11, doi. 10.1007/s00214-009-0617-x
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Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 95, doi. 10.1007/s00214-009-0586-0
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Effects of microsolvation and aqueous solvation on the tautomers of histidine: a computational study on energy, structure and IR spectrum.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 37, doi. 10.1007/s00214-009-0577-1
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The effect of phenyl group on the electronic and phosphorescent properties of cyclometalated analogues of platinum(II) terpyridine complexes: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 29, doi. 10.1007/s00214-009-0573-5
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Density fitting with auxiliary basis sets from Cholesky decompositions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 1, doi. 10.1007/s00214-009-0608-y
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Glutathione transferase A1-1: catalytic role of water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 71, doi. 10.1007/s00214-009-0582-4
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Radical reaction HCNO + <sup>3</sup>NH: a mechanistic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 123, doi. 10.1007/s00214-009-0591-3
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Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 139, doi. 10.1007/s00214-009-0592-2
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Computational study of the substitution effect on the mechanism for phospha-Wittig reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 49, doi. 10.1007/s00214-009-0579-z
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A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 85, doi. 10.1007/s00214-009-0585-1
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Interaction between uracil nucleobase and phenylalanine amino acid: the role of sodium cation in stacking.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 115, doi. 10.1007/s00214-009-0588-y
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Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH<sub>2</sub>FCl.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 105, doi. 10.1007/s00214-009-0587-z
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