Found: 19
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Invariant time-dependent exchange perturbation theory and its application to the particles collision problem.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1646-2
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Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1653-3
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A divide-and-conquer method with approximate Fermi levels for parallel computations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1650-6
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Multireference X-ray emission and absorption spectroscopy calculations from Monte Carlo configuration interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1656-0
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Electronic effects on the reaction mechanism of the metalloenzyme peptide deformylase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1674-y
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Comparison between hybrid functionals free of adjustable parameters and symmetry-adapted cluster–configuration interaction for electronically excited states of organic compounds: TD-PBE0-1/3 is better than expected.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1672-0
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Development of force field parameters for cyclopentane-modified peptide nucleic acids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1671-1
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Electronic transport properties of linear homocatenated indium chains.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1669-8
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Theoretical study on the mechanism of self-cleavage reaction of the glmS ribozyme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1667-x
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Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1666-y
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Theoretical investigation of different functional groups effect on the photophysical performance of tricarbonylrhenium(I) complexes with tetrathiafulvalene derivative as dyes in dye-sensitized solar cell.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1665-z
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A detailed theoretical investigation on the excited-state intramolecular proton-transfer mechanism of 3-BTHPB chemosensor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1664-0
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Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1663-1
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A molecular dynamics study of the evolution from the formation of the C6F6–(H2O)n small aggregates to the C6F6 solvation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1662-2
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Revisiting the mechanism and the influence of the excitation wavelength on the surface-enhanced Raman scattering of the pyridine–Ag20 system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1661-3
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Flavonols on graphene: a DFT insight.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1660-4
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Dual fluorescence of 4-(dimethylamino)-pyridine: a comparative linear response TDDFT versus state-specific CASSCF study including solvent with the PCM model.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1659-x
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Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1658-y
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Explicitly correlated interaction potential energy profile of imidazole + CO2 complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1657-z
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