Works matching IS 1432881X AND DT 2014 AND VI 133 AND IP 7
Results: 17
Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in FNH and FPH ( n = 0-3).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1493-6
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Anomeric effects in fluoro and trifluoromethyl piperidines: a computational study of conformational preferences and hydration.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1491-8
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The second-order Ehrenfest method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1505-6
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Biconfluent Heun equation in quantum chemistry: Harmonium and related systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1494-5
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Adsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1502-9
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Vibrational energy flow across heme-cytochrome c and cytochrome c-water interfaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1504-7
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Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1506-5
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Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1492-7
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Roaming dynamics in ketene isomerization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1507-4
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Erratum to: Time-dependent wave packet propagation using quantum hydrodynamics.
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- 2014
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- Erratum
Topological phase transitions in the vibration-rotation dynamics of an isolated molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1501-x
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Theoretical studies of the excited states of p-cyanophenylalanine and comparisons with the natural amino acids phenylalanine and tyrosine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1497-2
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Theoretical investigation on RuO nanoclusters adsorbed on TiO rutile (110) and anatase (101) surfaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1496-3
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The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1499-0
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Computer simulation of quantum dynamics in a classical spin environment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1495-4
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The role of the host-guest interactions in the relative stability of compressed encapsulated homodimers and heterodimers of amides and carboxylic acids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1503-8
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Reaction mechanism of oxidative desulfurization of heterocyclic organic sulfides: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1498-1
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