Works matching IS 1432881X AND DT 2016 AND VI 135 AND IP 2
Results: 19
A research on excited-state intramolecular proton-transfer mechanism of a new chemosensor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1802-8
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How well can B3LYP heats of formation be improved by dispersion correction models?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1801-9
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Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1799-z
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Intramolecular halogen bonding: an interacting quantum atoms study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1796-2
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22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1794-4
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Energy, structure and topological characterization of the isomers of the 1/2 diacetyl/water complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1793-5
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Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1787-3
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Probing the ESIPT process in 2-amino-1,4-naphthoquinone: thermodynamics properties, solvent effect and chemometric analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1786-4
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The key role of the sequential proton loss electron transfer mechanism on the free radical scavenging activity of some melatonin-related compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1785-5
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A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1781-9
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One- and two-photon activity of diketopyrrolopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1780-x
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Radiation damage in X-ray crystallography: a quantum-mechanical study of photoinduced defect formation in beeswax-analogue n-eicosane crystals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1779-3
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A theoretical study on the anticancer drug Au(I) N-heterocyclic carbine complexes [(R2Im)2Au]+ (R = Me, Et, i-Pr, and n-Pr) binding to cysteine and selenocysteine residues.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1776-6
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Role of water in intramolecular proton transfer reactions of formamide and thioformamide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1774-8
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Optimal-continuum and multicentered Gaussian basis sets for high-harmonic generation spectroscopy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1770-z
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Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1765-9
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Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1762-z
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Modeling p-type charge transport in thienoacene analogs of pentacene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1757-9
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Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1748-x
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