Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 5
Results: 38
pK<sub>a</sub> calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4033-4
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Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4030-7
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Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4029-0
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BTEX adsorption on TiO<sub>2</sub> anatase and rutile surfaces: DFT functionals.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4027-2
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Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO<sub>2</sub> on this adsorption: a theoretical investigation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4026-3
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Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4023-6
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Relativistic spectral bounds for the general molecular potential: application to a diatomic molecule.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4021-8
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Nonbonding interaction analyses on PVDF/[BMIM][BF<sub>4</sub>] complex system in gas and solution phase.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4020-9
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Computational investigation of Au·H hydrogen bonds involving neutral Au<sup>I</sup>N-heterocyclic carbene complexes and amphiprotic binary hydrides.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4018-3
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Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4016-5
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The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4015-6
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Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4014-7
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Molecular modeling of the effects of glycosylation on the structure and dynamics of human interferon-gamma.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4013-8
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Molecular dynamics investigation of halogenated amyloidogenic peptides.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4012-9
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Insights into an alternative benzofuran binding mode and novel scaffolds of polyketide synthase 13 inhibitors.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4010-y
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A reactive force field molecular dynamics study of molecular nitrogen and water mixtures under high temperature and high pressure.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4009-4
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Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4008-5
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De novo design of anticancer peptides by ensemble artificial neural networks.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4007-6
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What is semiempirical molecular orbital theory approximating?
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4005-8
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Revisiting the mechanism for the polar hydrochlorination of alkenes.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4004-9
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Microsecond molecular dynamics simulations and dynamic network analysis provide understanding of the allosteric inactivation of GSK3β induced by the L343R mutation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4003-x
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Dynamics of heroin molecule inside the lipid membrane: a molecular dynamics study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4002-y
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Molecular modeling and QM/MM calculation clarify the catalytic mechanism of β-lactamase N1.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4001-z
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New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4000-0
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Molecular dynamics of fentanyl bound to μ-opioid receptor.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3999-2
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Reaction mechanism between Cu(II)-enolate complex and O<sub>2</sub> as a test case for methodology used in DFT computational studies.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3998-3
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Functionalization of silicene and silicane with benzaldehyde.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3997-4
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Influence of various setting angles on vibration behavior of rotating graphene sheet: continuum modeling and molecular dynamics simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3996-5
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Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3995-6
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Structural characterization and heterologous expression of a new cyt gene cloned from Bacillus thuringiensis.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3994-7
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Structure–activity relationship of tacrine and its analogues in relation to inhibitory activity against Alzheimer's disease.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3993-8
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Designing of non-fullerene 3D star-shaped acceptors for organic solar cells.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3992-9
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Density functional theory analysis of selective adsorption of AsH<sub>3</sub> on transition metal-doped graphene.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3991-x
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Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3988-5
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Graphical user interface for an easy and reliable construction of input files to CP2K.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3987-6
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Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins: A coarse-grained Brownian dynamics simulation study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3985-8
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Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3984-9
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The polar clasps of a bank vole PrP(168–176) prion protofibril revisiting.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3981-z
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