Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 9
Results: 51
Mechanism and kinetic analysis of PCDD/Fs formation from aliphatic hydrocarbons (C<sub>2</sub>H<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>, C<sub>3</sub>H<sub>6</sub>, C<sub>4</sub>H<sub>8</sub>) precursors.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3807-4
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Three-dimensional representation of the many-body quantum state.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3804-7
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Molecular modeling approach to elucidate gas phase hydrodeoxygenation of guaiacol over a Pd(111) catalyst within DFT framework.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3803-8
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Quantum simulation of nanosized materials: 100 years of mystery is solved.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3795-4
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Statistical-like signature of molecular basis sets.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3794-5
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Interaction-induced electric (hyper)polarizability in the dihydrogen-neon pair: basis set and electron correlation effects.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3801-x
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Characterizing the sensitivity of bonds to the curvature of carbon nanotubes.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3793-6
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Planar ten-membered 10-π-electron aromatic (CH)<sub>5</sub>(XH)<sub>5</sub> {X = Ge, Sn} systems.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3797-2
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Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3796-3
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Homology modeling, molecular docking, and dynamics of two α-methyl-D-mannoside-specific lectins from Arachis genus.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3800-y
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Poly (n-butyl cyanoacrylate) as a nanocarrier for rivastigmine transport across the blood-brain barrier in Alzheimer’s disease treatment: a perspective from molecular dynamics simulations.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3799-0
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Theoretical investigation of the neutral hydrolysis of diethyl 4-nitrophenyl phosphate (paraoxon) in aqueous solution.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3798-1
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Molecular dynamics study on deformation and mechanics of nanoscale Au/Cu multilayers under indentation.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3792-7
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The influence of the configuration of the (C<sub>70</sub>)<sub>2</sub> dimer on its rovibrational spectroscopic properties: a theoretical survey.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3780-y
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An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3790-9
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Identification of small molecule inhibitors of ALK2: a virtual screening, density functional theory, and molecular dynamics simulations study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3789-2
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Extra precision glide docking, free energy calculation and molecular dynamics studies of 1,2-diarylethane derivatives as potent urease inhibitors.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3787-4
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Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulations.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3786-5
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Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamics.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3791-8
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The Hellmann-Feynman theorem: a perspective.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3784-7
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Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3783-8
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Density-functional study of hydrogen cyanide adsorption on silicene nanoribbons.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3782-9
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The reactions of plant hormones with reactive oxygen species: chemical insights at a molecular level.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3781-x
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Local electrophilicity.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3785-6
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Theoretical insights into the excited-state properties of room-temperature phosphorescence-emitting N-substituted naphthalimides.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3779-4
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Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activity.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3778-5
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High-temperature superconductivity as viewed from the maximum hardness principle.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3777-6
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Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3776-7
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Time-dependent pair density from the principle of minimum Fisher information.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3775-8
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Influence of electric fields on the efficiency of multilayer graphene membrane.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3774-9
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Effect of external static electric fields on the dynamic heterogeneity of ionic liquids.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3773-x
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Global and local charge transfer in electron donor-acceptor complexes.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3772-y
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Quasi-continuum simulations of side-to-side nanowelding of metals.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3771-z
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Chemical descriptors for describing physico-chemical properties with applications to geosciences.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3770-0
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COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3769-6
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Ligand-induced symmetry breaking and concomitant blueshift in the emission wavelength of an octahedral chromium complex.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3768-7
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Isomeric effects tuning the electron transport in carotenoid derivatives: from ohmic to rectifier behavior.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3767-8
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Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6-8, cavitands.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3765-x
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Theoretical investigations of the chemical bonding in MM′O<sub>2</sub> clusters (M, M′ = Be, Mg, Ca).
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3764-y
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Changes to the dissociation barrier of H<sub>2</sub> due to buckling induced by a chemisorbed hydrogen on a doped graphene surface.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3763-z
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Microscopic understanding of electrocatalytic reduction of CO<sub>2</sub> on Pd-polyaniline composite: an ab initio study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3762-0
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In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1).
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3761-1
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Addition of tryptophan methyl-ester on [60]fullerene: theoretical investigation of the mechanisms of azomethine ylides and fulleropyrrolidine formation.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3760-2
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Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3759-8
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Computational studies on the hydride transfer barrier for the catalytic hydrogenation of CO<sub>2</sub> by different Ni(II) complexes.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3758-9
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Indices to evaluate the reliability of coarse-grained representations of mixed inter/intramolecular vibrations.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3757-x
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Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3756-y
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Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strains.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3755-z
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Using local softness to reveal oxygen participation in redox processes in cathode materials.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3754-0
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Investigating the structural properties of the active conformation BTL2 of a lipase from Geobacillus thermocatenulatus in toluene using molecular dynamic simulations and engineering BTL2 via in-silico mutation.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3753-1
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