Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 8
Results: 47
Intramolecular hydrogen bonding, π-π stacking interactions, and substituent effects of 8-hydroxyquinoline derivative supermolecular structures: a theoretical study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4140-2
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Molecular mechanisms of the protein-protein interaction–regulated binding specificity of basic-region leucine zipper transcription factors.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4138-9
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The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powder.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4136-y
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Penetration enhancement of menthol on quercetin through skin: insights from atomistic simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4135-z
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Computational insights into the mechanism of formaldehyde detection by luminescent covalent organic framework.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4134-0
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Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4133-1
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Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4126-0
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Modeling cobalt–nitrogen compounds as catalysts for dissociation of H<sub>2</sub>O.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4131-3
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Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4130-4
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Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4129-x
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Inhibitory mechanism of 17β-aminoestrogens in the formation of Aβ aggregates.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4128-y
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MD simulation of methane adsorption properties on pillared graphene bubble models.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4132-2
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Theoretical study on the mechanism of N- and α-carbon oxidation of lapatinib catalyzed by cytochrome P450 monooxygenase.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4125-1
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Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4115-3
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Theoretical study of the electronic structure of mono-bromide of lanthanum molecule including spin-orbit coupling effects.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4114-4
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Reaction rate of H<sub>2</sub>CO (<sup>1</sup>A) and (<sup>3</sup>A) via TST.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4113-5
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Atomic shells according to ionization energies.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4112-6
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The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4111-7
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Supercell calculations of the geometry and lattice energy of α-glycine crystal.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4124-2
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Theoretical insights into the hydrogen bonding interaction in the complexation of epinephrine with uracil.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4123-3
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First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4122-4
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Magnesium interactions with a CX26 connexon in lipid bilayers.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4121-5
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Investigation of 3D pharmacophore of N-benzyl benzamide molecules of melanogenesis inhibitors using a new descriptor Klopman index: uncertainties in model.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4120-6
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Organometallic complexes of carbon nanotori.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4118-0
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Thermal decomposition mechanism of O-acetyl-4-O-methylglucurono-xylan.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4117-1
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Theoretical investigation of the structure, detonation properties, and stability of bicyclo[3.2.1]octane derivatives.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4116-2
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Energy level gamut—a wide-angle lens to look at photoelectronic properties of diketopyrrolopyrrole-benzothiadiazole-based small molecules.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4110-8
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Exploring the effect of phosphorus doping on the utility of g-C<sub>3</sub>N<sub>4</sub> as an electrode material in Na-ion batteries using DFT method.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4109-1
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Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4108-2
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Stability conditions of armchair graphene nanoribbon bipolarons.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4107-3
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Electronic structure and second-order nonlinear optical property of chiral peropyrenes.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4106-4
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Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4105-5
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Molecular adsorption and dissociation of CO<sub>2</sub> on TiO<sub>2</sub> anatase (001) activated by oxygen vacancies.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4103-7
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Design and photoelectric properties of D-A-π-A carbazole dyes with different π-spacers and acceptors for use in solar cells: a DFT and TD-DFT investigation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4101-9
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Tailoring the properties of manganocene: formation of magnetic superalkali/superhalogen.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4100-x
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Theoretical study of the gas-phase thermolysis reaction of 3,6-dimethyl-1,2,4,5-tetroxane. Methyl and axial-equatorial substitution effects.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4092-6
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Triel bonds in RZH<sub>2</sub>···NH<sub>3</sub>: hybridization, solvation, and substitution.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4089-1
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Theoretical investigation into the influence of molar ratio on mixture system: α, γ, δ-HMX molecules coexisting with β-HMX crystal.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4097-1
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The influence of water potential in simulation: a catabolite activator protein case study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4095-3
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Defective graphene domains in boron nitride sheets.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4093-5
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Adsorption and dissociation of gas-phase HCl molecules on Al<sub>17</sub><sup>q</sup> (q = −2 − +3) ions.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4099-z
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First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg<sub>2</sub>O<sub>4</sub> oxide spinels: cubic and tetragonal phases.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4098-0
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The Gaussian G4 structure, enthalpy, and free energy of formation of trans-dimethyl-, diethyl-, dipropyl-, and dibutylcyclopentanes.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4088-2
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Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4086-4
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The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF).
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4075-7
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Metal ions doped into merocyanine form of coumarin derivatives: nonlinear optical molecular switches.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4068-6
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Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4052-1
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