Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 1
Results: 42
A memory diffusion model for molecular anisotropic diffusion in siliceous β-zeolite.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-016-2911-6
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Interaction of ions with the luminal sides of wild-type and mutated skeletal muscle ryanodine receptors.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2906-8
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Kinetics investigation of the hydrogen abstraction reaction between CH<sub>3</sub>SS and CN radicals.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2905-9
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Structural changes of a sodium dodecyl sulfate (SDS) micelle induced by alcohol molecules.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2904-x
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Interactions of acylated methylglucoside derivatives with CO<sub>2</sub>: simulation and calculations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2903-y
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Computational benchmark for calculation of silane and siloxane thermochemistry.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2900-1
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Iron depletion strategy for targeted cancer therapy: utilizing the dual roles of neutrophil gelatinase-associated lipocalin protein.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2897-5
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On the elastic properties of single-walled carbon nanotubes/poly(ethylene oxide) nanocomposites using molecular dynamics simulations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2889-5
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The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2888-6
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Computational design of zinc-ion-responsive two-photon fluorescent probes with conjugated multi-structures.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2887-7
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Theoretical studies of the role of C-terminal cysteines in the process of S-nitrosylation of human Src kinases.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 23, doi. 10.1007/s00894-015-2892-x
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Theoretical investigations on enhancing the performance of terminally diketopyrrolopyrrole-based small-molecular donors in organic solar cell applications.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 15, doi. 10.1007/s00894-015-2885-9
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The effect of Li doping on the nonlinear optical properties of [2.2] paracyclophane.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 21, doi. 10.1007/s00894-015-2879-7
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Structural signatures of DRD4 mutants revealed using molecular dynamics simulations: Implications for drug targeting.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 14, doi. 10.1007/s00894-015-2868-x
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Self-stability of C<sub>60</sub> nanocapsules with radio-iodide content and its interaction with calcium atoms.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 28, doi. 10.1007/s00894-015-2898-4
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Solvation of the morpholinium cation in acetonitrile. Effect of an anion.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 26, doi. 10.1007/s00894-015-2896-6
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Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 9, doi. 10.1007/s00894-015-2877-9
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Pore diameter effects on phase behavior of a gas condensate in graphitic one-and two-dimensional nanopores.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 22, doi. 10.1007/s00894-015-2894-8
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Triphenylamine-based indoline derivatives for dye-sensitized solar cells: a density functional theory investigation.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 8, doi. 10.1007/s00894-015-2870-3
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Periodic density functional theory study of the high-pressure behavior of crystalline L-serine-L-ascorbic acid.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 19, doi. 10.1007/s00894-015-2890-z
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Theoretical study of the mechanism of the N-heterocyclic carbene-catalyzed cyclotetramerization of acrylates.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 16, doi. 10.1007/s00894-015-2884-x
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On the properties of Se · · · N interaction: the analysis of substituent effects by energy decomposition and orbital interaction.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 29, doi. 10.1007/s00894-015-2901-0
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Molecular assembly of lethal factor enzyme and pre-pore heptameric protective antigen in early stage of translocation.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 7, doi. 10.1007/s00894-015-2878-8
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Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF<sub>3</sub>···NCXH<sub>2</sub>···Y (X = P, As, Sb; Y = H<sub>2</sub>O, NH<sub>3</sub>) complexes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 10, doi. 10.1007/s00894-015-2882-z
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Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 25, doi. 10.1007/s00894-015-2893-9
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Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 42, doi. 10.1007/s00894-015-2902-z
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The sphere-in-contact model of carbon materials.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 40, doi. 10.1007/s00894-015-2895-7
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Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 31, doi. 10.1007/s00894-015-2883-y
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How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 27, doi. 10.1007/s00894-015-2899-3
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Evidence supporting a critical contribution of intrinsically disordered regions to the biochemical behavior of full-length human HP1γ.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 12, doi. 10.1007/s00894-015-2874-z
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Empirical correction for PM7 band gaps of transition-metal oxides.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 24, doi. 10.1007/s00894-015-2891-y
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DFT investigation on dihydrogen-bonded amine-borane complexes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 17, doi. 10.1007/s00894-015-2886-8
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Conformational space of clindamycin studied by ab initio and full-atom molecular dynamics.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 20, doi. 10.1007/s00894-015-2881-0
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An insight into the interaction of L-proline with the transition metal cations Fe<sup>2+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>: a gas phase theoretical study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 11, doi. 10.1007/s00894-015-2865-0
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Active site binding modes of inhibitors of Staphylococcus aureus mevalonate diphosphate decarboxylase from docking and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 13, doi. 10.1007/s00894-015-2873-0
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A DFT study of the formation of xanthydrol motifs during electrophilic poly(aryl ether ketone) synthesis.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 18, doi. 10.1007/s00894-015-2861-4
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Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2871-2
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Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFHP∙∙∙NH (X = F, Cl, CN, NC, OH, and NO) complexes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2872-1
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Residue-based design of small molecule inhibitor for H1N1, H5N1 and H7N1 mutants.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2875-y
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Substituent effects on the properties of the hemi-bonded complexes (XHP···NHY) (X, Y=H, F, Cl, Br, NH, CH, OH).
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2876-x
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DFT study of the hydrolysis reaction in atranes and ocanes: the influence of transannular bonding.
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2880-1
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A theoretical investigation of the energetics and spectroscopic properties of the gas-phase linear proton-bound cation-molecule complexes, XCH-N (X = O, S).
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- Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2866-z
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