Works matching IS 1432881X AND DT 2016 AND VI 135 AND IP 1
Results: 26
Permeability of 5-aminolevulinic acid oxime derivatives in lipid membranes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1798-0
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- Article
Reductive coupling of carbon monoxide to glycolaldehyde and hydroxypyruvaldehyde polyanions in binuclear cyclopentadienyl lanthanum and lutetium derivatives: analogies to cyclooctatetraene thorium chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1797-1
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- Article
Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1792-6
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- Article
A gas-phase ab initio study of the hydrolysis of HCN.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1791-7
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- Article
Theoretical study of triiodide reduction reaction on nitrogen-doped graphene for dye-sensitized solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1790-8
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- Article
Computationally designed zirconium organometallic catalyst for direct epoxidation of alkenes without allylic H atoms: aromatic linkage eliminates formation of inert octahedral complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1789-1
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- Article
Reaction pathway for cocaine hydrolase-catalyzed hydrolysis of (+)-cocaine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1788-2
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- Article
Novel approach for predicting partition coefficients of linear perfluorinated compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1784-6
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- Article
Adsorption of proline, hydroxyproline and glycine on anatase (001) surface: a first-principle study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1783-7
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- Article
Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1778-4
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- Article
Vibrational, rotational and translational effects on the OH(v, j) + CH4(v1, v2, v3, v4) dynamics reaction: a quasi-classical trajectory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1775-7
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- Article
A theoretical analysis of the effects of electron-withdrawing substitutions on electronic structures and phosphorescent efficiency of a series of Ir(III) complexes with 2-phenylpyridine ligands.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1773-9
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- Article
Understanding the ring-opening, chelation and non-chelation reactions between nedaplatin and thiosulfate: a DFT study based on NBO, ETS-NOCV and QTAIM.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1772-x
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Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján.
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- 2016
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- Publication type:
- Editorial
Coumarin-based donor–π–acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1769-5
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- Article
Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1768-6
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- Article
The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1767-7
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- Article
Thermolysis biradical mechanisms in endoperoxides: A challenge for density functional theory?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1766-8
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- Article
Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1764-x
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- Article
Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1763-y
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- Article
Efficient calculation of the density response function from generalized polarizabilities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1761-0
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- Article
Theoretical study on the photodegradation reaction of deca-BDE in THF in the presence of furan.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1760-1
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- Article
Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1759-7
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- Article
Mechanistic study of bismuth-catalyzed direct benzylation of 2,4-pentanediones: the case of BiCl3 and generalization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1758-8
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- Article
A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He–CS2 complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1755-y
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- Article
Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1744-1
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- Article