Works matching IS 1432881X AND DT 2015 AND VI 134 AND IP 2
Results: 20
A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-015-1624-8
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- Article
On the definition of molecular dynamic magnetizability.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-015-1621-y
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- Article
Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-015-1620-z
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- Article
Triplet–singlet gap in structurally flexible organic diradicals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-015-1619-5
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- Article
Is NICS a reliable aromaticity index for transition metal clusters?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-015-1617-7
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- Article
Assessment of density functionals and force field methods on anion–π interaction in heterocyclic calix complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-015-1616-8
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- Article
The rich and complex potential energy surface of the ethanol dimer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-015-1615-9
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- Article
Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-015-1614-x
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- Article
Quantum mechanical and molecular mechanics approach with a multilayered-quantum representation study of solvent effects and potentials of mean force for the CH3CH2Cl + ClO− SN2 reaction in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1613-3
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- Article
Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1612-4
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- Article
Toward (car)borane-based molecular magnets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1611-5
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- Article
Carbide clusterfullerenes with odd number of carbon atoms: molecular and electronic structures of Sc4C@C80, Sc4C@C82, and Sc4C3@C80.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1610-6
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- Article
Solvation effects on electronic polarization and reactivity indices at the air–water interface: insights from a theoretical study of cyanophenols.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1609-z
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- Article
Cubane oxides inside middle-size fullerenes: the next endohedrals to be detected?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1608-0
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- Article
QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1607-1
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- Article
Theoretical investigation on SnCl4-catalyzed tandem dimerization/oxy-2-azonia-Cope rearrangements between β,γ-unsaturated ketones and imines.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1606-2
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- Article
Theoretical analysis of vibrational modes in uranyl aquo chloro complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1605-3
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Theoretical study on the sequential reduction and oxidation mechanism for tetrabromobisphenol A degradation under photocatalytic UV/Fenton conditions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1604-4
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Preface to the special collection in honor of Gregory S. Ezra.
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- 2015
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- Publication type:
- Editorial
Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1600-8
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- Article