Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 5
Results: 33
Interpretation of photoelectron spectra of CoGe<sub>n</sub><sup>−</sup> (n = 4, 5) clusters by multiconfigurational RASPT2 calculations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04753-w
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First-principles calculations of effects of pressure on paramagnetic, ferromagnetic, and antiferromagnetic spin-web Cu<sub>3</sub>TeO<sub>6</sub>.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04747-8
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The structural, electronic, and optical properties of hydrofluorinated germanene (GeH<sub>1-x</sub>F<sub>x</sub>): a first-principles study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04741-0
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Molecular modeling and molecular dynamics simulation studies on thyroid hormone receptor from Rattus norvegicus: role of conserved water molecules.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04740-1
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Cage-like La<sub>4</sub>B<sub>24</sub> and Core-Shell La<sub>4</sub>B<sub>29</sub><sup>0/+/−</sup> : perfect spherically aromatic tetrahedral metallo-borospherenes.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04739-8
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Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04735-y
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Shape transition and coalescence of Au islands on Ag (110) by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04734-z
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Computational study of the effect of π-spacers on the optoelectronic properties of carbazole-based organic dyes.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04733-0
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Partial charges for molecular-mechanical models of heterocyclic compounds: pyridine nitrogen.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04731-2
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DFT investigation of solvent, substituent, and catalysis effects on the intramolecular Diels-Alder reaction.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04729-w
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Thermodynamic stability, structural and electronic properties for the C<sub>20-n</sub>Al<sub>n</sub> heterofullerenes (n = 1–5): a DFT study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04727-y
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Substitution effects on novel bicyclo[2.2.1]hepta-7-silylenes by DFT.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04726-z
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Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C–H···N hydrogen bonds.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04724-1
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Computational structural, electronic and optical properties of the palmitic acid in its C form.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04752-x
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Theoretical studies on the mechanism of Pd<sup>2+</sup>-catalyzed regioselective C-H alkylation of indole with MesICH<sub>2</sub>CF<sub>3</sub>OTf.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04773-6
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Effects of cholesterol on chlorzoxazone translocation across POPC bilayer.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04777-2
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Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04774-5
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The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04767-4
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Theoretical study on water behavior on the copper surfaces.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04751-y
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Understanding the Fe-CO bond through the electronic structure of Fe<sup>m+</sup>(CO)<sub>6-n</sub>L<sub>n</sub>, m = 2, 3, n = 0–3, L = Cl<sup>−</sup>, Br<sup>−</sup>, H<sub>2</sub>O or NH<sub>3</sub>.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04744-x
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Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04775-4
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Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04772-7
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H<sub>2</sub>S adsorption on pristine and metal-decorated (8, 0) SWCNT: a first principle study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04761-w
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Experimental and DFT investigation of structure and IR spectra of H-bonded associates of p-(3-carboxy-1-adamantyl)thiacalix[4]arene.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04766-5
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DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04764-7
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Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04748-7
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A general RNA force field: comprehensive analysis of energy minima of molecular fragments of RNA.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04746-9
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Capture of acidic gas molecules in metallic nanopillar array surfaces.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04728-x
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σ-Hole and σ-lump interactions between gold clusters Au<sub>n</sub> (n = 2–8) and benzene.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04756-7
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Deciphering the selective binding mechanisms of anaplastic lymphoma kinase–derived neuroblastoma tumor neoepitopes to human leukocyte antigen.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04754-9
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Molecular simulations of the adsorption and separation of hydrogen sulfide, carbon dioxide, methane, and nitrogen and their binary mixtures (H<sub>2</sub>S/CH<sub>4</sub>), (CO<sub>2</sub>/CH<sub>4</sub>) on NUM-3a metal-organic frameworks.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04709-0
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Optimizing a coarse-grained space for approximate normal-mode vibrations of molecular heterodimers.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04743-y
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Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04732-1
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