Works matching IS 1432881X AND DT 2015 AND VI 134 AND IP 4
Results: 14
Electronic structure of kaempferol–Cu2+ coordination compounds: a DFT, QTAIM and NBO study in the gas phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1655-1
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Montmorillonite interlayer surface chemistry: effect of magnesium ion substitution on cation adsorption.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1654-2
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Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1652-4
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Lateral interaction and spectroscopic constants of CO adsorbed on ZnO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1651-5
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Scavenger mechanism of methylglyoxal by metformin. A DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1649-z
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Revisiting the Kolbe–Schmitt reaction of sodium 2-naphthoxide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1648-0
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Additional diffuse functions in basis sets for dipole-bound excited states of anions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1647-1
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Exploring the sensitization properties of thienyl-functionalized tripyrrole Ru(II) complexes on TiO2 (101) surface: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1645-3
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Separating nuclear spin isomers using a pump–dump laser scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1644-4
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Prototypical metal–oxo bonds: the reactions of Cr(PF3)6, Fe(PF3)5, and Ni(PF3)4 with oxygen.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1643-5
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A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1642-6
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Density functional theoretical analysis of structure, bonding, interaction and thermodynamic selectivity of hexavalent uranium (UO22+) and tetravalent plutonium (Pu4+) ion complexes of tetramethyl diglycolamide (TMDGA).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1641-7
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Evaluation of solvent effect on the amine-based CO2 absorbents by theory and experiment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1637-3
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Ultrafast dynamics of electronically excited diborane radical cation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1632-8
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