Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 8
Results: 33
Antiradical capacity of ommochromes.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2773-3
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The solvatochromism of phenolate betaines: comparing different cavities of a polarized continuum model.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2769-z
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Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2768-0
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Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2767-1
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Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2761-7
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Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2758-2
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G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2757-3
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Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2756-4
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Theoretical studies of nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydes.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2754-6
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Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2751-9
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Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2750-x
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Hydrogen abstraction mechanisms and reaction rates of toluene+NO<sub>3</sub>.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2749-3
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Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ring.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2748-4
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Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosives.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2746-6
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Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I)
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2745-7
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Monoterpenes as nitrofurantoin resistance modulating agents: minimal structural requirements, molecular dynamics simulations, and the effect of piperitone on the emergence of nitrofurantoin resistance in Enterobacteriaceae.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2741-y
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The impact of ligands on the structure and flexibility of sulfotransferases: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2739-5
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Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2737-7
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Bonding, aromaticity, and planar tetracoordinated carbon in Si<sub>2</sub>CH<sub>2</sub> and Ge<sub>2</sub>CH<sub>2</sub>.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2736-8
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Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrin.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2734-x
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Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2729-7
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Functional role of R462 in the degradation of hyaluronan catalyzed by hyaluronate lyase from Streptococcus pneumoniae.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2724-z
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In-silico modeling studies of G-quadruplex with soy isoflavones having anticancerous activity.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2723-0
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A new exploration of the addition reaction of the silylenoid H<sub>2</sub>SiLiF with ethylene.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2753-7
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A density functional theory study of CO oxidation on CuO<sub>1-x</sub>(111).
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2726-x
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Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b′]difuran derivatives: simple yet effective strategy.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2743-9
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DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2755-5
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π-Hole interaction: a theoretical insight into the mechanism of SO<sub>2</sub> captured by [Et<sub>2</sub>NEMim][Tetz] ionic liquids.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2747-5
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Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2744-8
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Computational study enlightens the structural role of the alcohol acyltransferase DFGWG motif.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2762-6
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Computational design of enzyme–ligand binding using a combined energy function and deterministic sequence optimization algorithm.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2742-x
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Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2738-6
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Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanine.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2718-x
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