Works matching IS 1432881X AND DT 2015 AND VI 134 AND IP 3
Results: 17
Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1640-8
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Structural relaxation effects on the lowest 4f-5d transition of Ce3+ in garnets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1639-1
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Identification of the best DFT functionals for a reliable prediction of lignin vibrational properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1638-2
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The properties of the bonding between CO and ZIF-8 structures: a density functional theory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1636-4
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Why 1,2-quinone derivatives are more stable than their 2,3-analogues?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1635-5
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Theoretical studies on the aminolysis mechanism of propylene carbonate with ammonia.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1634-6
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Why does deuterium substitution lead to the contraction of X···π distance? Origin of the reverse Ubbelohde effect in XH···π interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1633-7
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DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1631-9
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Ab initio study in the hydration process of metaphosphoric acid: the importance of the pnictogen interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1630-x
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The addition reactions between N-heterocyclic carbenes and fullerenes (C60 and C70): a density functional study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1629-3
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The ligand effect on the selective C–H versus C–C bond activation of propane by NiBr+: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1628-4
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Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1627-5
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Theoretical study on the degradation mechanism of carbamate pesticides with OH radicals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1626-6
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Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1625-7
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Structures, stabilities, and electronic properties of the neutral and anionic SinSmλ (n = 1–9, λ = 0, −1) clusters: comparison with pure silicon clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1623-9
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The driving force role of ruthenacyclobutanes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1622-x
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Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1618-6
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