Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 7
Results: 21
Guanidinium cation-water clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2293-1
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Keto-enol tautomerism in micro-hydrated acetylacetone: an atoms-in-molecules study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2291-3
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Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2287-z
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Electronic structure and structural diversity in indenyl in heterobinuclear transition-metal half-sandwich complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2285-1
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Theoretical study of boron nitride nanotubes as drug delivery vehicles of some anticancer drugs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2284-2
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Field-independent current strength.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2283-3
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Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with H radicals in fuel cells: addition-elimination bond-breaking reactions in a model molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2281-5
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Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2280-6
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Application of Hirshfeld surfaces, semiempirical calculations and molecular dynamics analysis to study the intermolecular interactions, reactivity and dynamics of two polyoxometalate compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2279-z
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Insights into the decarboxylative hydroxylation of salicylate catalyzed by the Flavin-dependent monooxygenase salicylate hydroxylase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2278-0
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Molecular dynamics simulation of human estrogen receptor free and bound to morpholine ether benzophenone inhibitor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2277-1
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A theoretical study of the reaction mechanism and rate constant of C<sub>4</sub>H (X~2Σ+) + C<sub>2</sub>H<sub>6</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2276-2
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Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2274-4
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β-In<sub>2</sub>S<sub>3</sub> for photovoltaic devices: investigation of the native point defects with ab initio first-principle calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2273-5
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Remarkable aromaticity of cobalt bis(dicarbollide) derivatives: a NICS study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2272-6
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A new equation of state for real gases developed into the framework of Bader’s Theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2271-7
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Mn-graphene single-atom catalyst evaluated for CO oxidation by computational screening.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2270-8
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A computational study of the effect of ionic liquid anions on Reichardt’s dye solvatochromism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2269-1
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An improved model to calculate equilibrium constants for formation of peroxy radical-water complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2262-8
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The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2261-9
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Ab initio static and metadynamics investigations of the Wittig reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2256-6
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