Works matching IS 1432881X AND DT 2014 AND VI 133 AND IP 5
Results: 13
How accurate are the popular PCM/GB continuum solvation models for calculating the solvation energies of amino acid side-chain analogs?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1471-z
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Quantum chemical characterization of the $${\tilde{X}}(^{1} A_{1} )$$ , $${\tilde{a}}(^{3} B_{1} )$$ , $${\tilde{A}}(^{1} B_{1} )$$ and $${\tilde{B}}(2{}^{1}A_{1} )$$ states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1474-9
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Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV-Vis absorption spectrum of para-nitroaniline as a case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1478-5
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Derivatives of the approximated electrostatic potentials in unrestricted Hartree-Fock based on the fragment molecular orbital method and an application to polymer radicals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1477-6
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Performance of density functionals for computation of core electron binding energies in first-row hydrides and glycine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1473-x
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Loss of a CH fragment from pyrene and circumcoronene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1479-4
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Studying chemical vapor deposition processes with theoretical chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1476-7
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SDS: the 'static-dynamic-static' framework for strongly correlated electrons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1481-x
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DFT-steric-based energy decomposition analysis of intermolecular interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1484-7
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Unitary group approach to the many-electron correlation problem: spin-dependent operators.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1467-8
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Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole:(HO) clusters in the gas phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1480-y
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Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE].
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1470-0
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Atomic three- and four-body recurrence formulas and related summations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1475-8
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