Works matching IS 1432881X AND DT 2009 AND VI 124 AND IP 5/6
Results: 15
On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 377, doi. 10.1007/s00214-009-0627-8
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Numerical solution methods for large, difficult kinetic master equations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 303, doi. 10.1007/s00214-009-0623-z
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Structural and electronic structure differences due to the O–H···O and O–H···S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 319, doi. 10.1007/s00214-009-0612-2
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Substituent effects in the tuning of excited-state intramolecular proton transfer and optical properties of the derivatives of 2-(2-hydroxyphenyl)-5-phenyl-1,3,4-oxadiazole.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 331, doi. 10.1007/s00214-009-0613-1
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Effect of one ligand substitution on charge transfer and optical properties in mer-Alq3: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 339, doi. 10.1007/s00214-009-0616-y
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Theoretical study on the ion–molecule reaction of HCN<sup>+</sup> with NH<sub>3</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 409, doi. 10.1007/s00214-009-0631-z
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Study on structures and electron affinities of small potassium–silicon clusters Si<sub> n</sub>K ( n = 2–8) and their anions with Gaussian-3 theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 431, doi. 10.1007/s00214-009-0635-8
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Zwitterionic structures of strained cis-pyramidalized disilenes: fact or artifact.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 421, doi. 10.1007/s00214-009-0633-x
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Theoretical study of the potential energy surface for CH<sub>3</sub> and CH<sub>4</sub> losses from ethyltoluenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 439, doi. 10.1007/s00214-009-0637-6
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Phenomenological description of the transition state, and the bond breaking and bond forming processes of selected elementary chemical reactions: an information-theoretic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 445, doi. 10.1007/s00214-009-0641-x
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Structure, stability and electronic property of the gold-doped germanium clusters: AuGe<sub> n</sub> ( n = 2–13).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 345, doi. 10.1007/s00214-009-0618-9
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Reaction force analyses of nitro- aci tautomerizations of trinitromethane, the elusive trinitromethanol, picric acid and 2,4-dinitro-1H-imidazole.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 355, doi. 10.1007/s00214-009-0620-2
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On finite basis set implementation of the exchange-only optimized effective potential method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 365, doi. 10.1007/s00214-009-0624-y
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Electronic structure and optical properties of chelating heteroatomic conjugated molecules: a SAC-CI study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 395, doi. 10.1007/s00214-009-0629-6
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First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO<sub>3</sub> and SrTiO<sub>3</sub> perovskites.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 385, doi. 10.1007/s00214-009-0628-7
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