Works matching IS 1432881X AND DT 2016 AND VI 135 AND IP 9
Results: 24
Competition for water between protein (from Haloferax mediterranei) and cations Na+ and K+: a quantum approach to problem.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1983-9
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Polynuclear Li12F13− anion as a steric shielding agent with respect to selected metal ions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1992-8
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Spin polarization in SCC-DFTB.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1991-9
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The influence of π-conjugation framework on intramolecular proton transfer and Stokes shift in 1,8-Dihydroxydibenzo[a,c]phenazine molecule: a DFT and TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1986-6
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Static and dynamic polarizabilities of oligothiophenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1984-8
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Exact exchange–correlation functional for the infinitely stretched hydrogen molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1982-x
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Polyalanine α-helix microsolvation: assessing the energy of the peptide desolvation penalty with density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1981-y
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Sensing the active site properties of enzymes as a function of the size of an effective peptidic environment using DFT reactivity parameters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1980-z
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Structure and bonding in WCn (n = 2–5) clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1979-5
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A theoretical study on the spectroscopy, structure, and stability of C2H3NS molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1978-6
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Insights on the structural and electronic properties of ScCn+, YCn+, LaCn+ (n = 3–6) systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1976-8
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Calculated bond dissociation energies and enthalpy of formation of α-amino acid radicals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1975-9
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Evaluation of ReaxFF-lg force fields for use in molecular dynamics simulations of sucrose.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1973-y
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Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1972-z
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Molecular aspects of squaraine dyes aggregation and its influence on spectroscopic properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1971-0
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The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1967-9
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A qualitative model to identify non-radiative decay channels: the spiropyran as case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1966-x
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Molecular docking-based screening of newly designed coumarin derivatives with potential antifungal activity against lanosterol 14 α-demethylase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1965-y
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Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1957-y
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Unexpected cold curve sensitivity to GGA exchange form.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1956-z
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Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine–Cytosine stacked dimer in water solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1955-0
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Accelerating the computation of bath spectral densities with super-resolution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1954-1
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Ab initio studies of the structures and vibrational spectra of the hydrogen halide and lithium halide homo- and heterodimers and some mixed hydrogen halide/lithium halide heterodimers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1949-y
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Theoretical elucidation of the metabolic mechanisms of phenothiazine neuroleptic chlorpromazine catalyzed by cytochrome P450 isoenzyme 1A2.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1943-4
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