Works matching IS 1432881X AND DT 2016 AND VI 135 AND IP 4
Results: 31
On the formation of beryllium bonds where radicals act as electron donors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1877-x
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A contribution to a theory of mechanochemical pathways by means of Newton trajectories.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1880-2
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Theoretical study on the reaction mechanism of 2,4-D butyl ester with OH radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1871-3
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Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1870-4
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Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1869-x
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Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1868-y
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Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1866-0
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T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1863-3
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Modeling the effects of Si-X (X = F, Cl) bonds on the chemical and electronic properties of Si-surface terminated porous 3C-SiC.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1861-5
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Mean residence time by hierarchical clustering analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1860-6
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Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1859-z
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The mechanism research on the reaction HCNO + HO2: a theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1858-0
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Conformational free energy surfaces of non-ionized glycine in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1857-1
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Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1856-2
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Bond formation, electronic structure, and energy storage properties on polyoxometalate–carbon nanocomposites.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1855-3
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On the nature of the trimer, tetramer, and pentamer of ammonia borane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1853-5
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Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1852-6
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Band-gap modulation of C4H nanosheets by interlayer weak interaction and external electric field: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1851-7
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Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1850-8
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On the triple ionization for vacancy in the core level using diffusion Monte Carlo.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1849-1
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Quantum corrections to parameters of interatomic distance distributions in molecular dynamics simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1848-2
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Exploration of some refinements to geometry optimization methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1847-3
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Interaction of octahedral Mg(II) and tetrahedral Al(III) substitutions in aluminium-rich dioctahedral smectites.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1846-4
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How to compute the magneto-electric tensor from ab-initio calculations?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1844-6
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Computational study of naphthylisoquinoline alkaloids with antimalarial activity from Dioncophyllaceae and Ancistrodaceae in vacuo.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1843-7
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Vibrational fingerprint of the absorption properties of UiO-type MOF materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1842-8
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Erratum to: Toward (car)borane-based molecular magnets.
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- 2016
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- Correction Notice
Effects of initial rotational quantum state excitations and thermal rate coefficient at room temperature for the H(2S)+NH(X3Σ-)→N(4S)+H2(X1Σg+) reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1823-y
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Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1815-y
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Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1810-3
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Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1808-x
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