Works matching IS 1432881X AND DT 2010 AND VI 127 AND IP 4
Results: 15
Adsorption of tetralin and hydrogenated intermediates and products on the (100) surfaces of Ir, Pt and Pd: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 401, doi. 10.1007/s00214-010-0728-4
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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La-Lu.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 369, doi. 10.1007/s00214-009-0725-7
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A localized electrons detector for atomic and molecular systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 393, doi. 10.1007/s00214-010-0727-5
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The low-lying electronic states of BeAs: a first principles characterization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 383, doi. 10.1007/s00214-010-0726-6
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Hydrogen physisorption in metal-organic frameworks: concepts and quantum chemical calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 259, doi. 10.1007/s00214-010-0766-y
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Theoretical advances in the dissolution studies of mineral-water interfaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 271, doi. 10.1007/s00214-010-0770-2
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Ab initio study of the cooperativity between NH···N and NH···C hydrogen bonds in HN-HNC-HNC complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 303, doi. 10.1007/s00214-009-0716-8
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An amber compatible molecular mechanics force field for the anticancer drug topotecan.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 293, doi. 10.1007/s00214-009-0715-9
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The role of orbital transformations in coupled-pair functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 311, doi. 10.1007/s00214-009-0719-5
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Enhanced detonation sensitivities of silicon analogs of PETN: reaction force analysis and the role of σ-hole interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 345, doi. 10.1007/s00214-009-0723-9
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Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 327, doi. 10.1007/s00214-009-0720-z
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Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbital HF/6-31G** approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 355, doi. 10.1007/s00214-009-0724-8
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Higher hydrogen uptake capacity of CHTi than CHTi: a quantum chemical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 285, doi. 10.1007/s00214-009-0714-x
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Oscillator strengths and photoionisation cross sections for Rydberg transitions in acetaldehyde.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 411, doi. 10.1007/s00214-010-0729-3
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Theoretical study on dithieno[3,2- b:2′,3′- d]phosphole derivatives: high-efficiency blue-emitting materials with ambipolar semiconductor behavior.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 4, p. 419, doi. 10.1007/s00214-010-0730-x
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