Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 6
Results: 29
Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2714-1
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Comparative evaluation of several docking tools for docking small molecule ligands to DC-SIGN.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2713-2
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Ligand effects due to resonance character in LAuCCH<sup>−</sup> (L = F, Cl, Br, I, CCH) complexes: an NBO/NRT analysis.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2710-5
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Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2709-y
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Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2707-0
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TDDFT prediction of UV–vis absorption and emission spectra of tocopherols in different media.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2706-1
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Small copper-doped silicon clusters CuSin (n = 4–10) and their anions: structures, thermochemistry, and electron affinities.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2702-5
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Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2698-x
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Insights into the unfolding pathway and identification of thermally sensitive regions of phytase from Aspergillus niger by molecular dynamics simulations.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2696-z
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Towards thermally stable cyclophanediene-dihydropyrene photoswitches.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2695-0
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Structures, stability, and electronic properties of novel superalkali-halogen clusters.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2693-2
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Comparative modeling of hypothetical amyloid pores based on cylindrin.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2691-4
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Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2690-5
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Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2689-y
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Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni<sub>2</sub><sup>+</sup> cationic dimer: one-face dehydrogenation versus flip dehydrogenation.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2687-0
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Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2686-1
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Comparative study of small boron, silicon and germanium clusters: B<sub>m</sub>Si<sub>n</sub> and B<sub>m</sub>Ge<sub>n</sub> (m + n = 2–4)
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2685-2
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Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in water.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2684-3
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Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2661-x
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The bond force constant and bulk modulus of small fullerenes using density functional theory and finite element analysis.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2649-6
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Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2700-7
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A theoretical prediction of the possible trigger linkage of CH<sub>3</sub>NO<sub>2</sub> and NH<sub>2</sub>NO<sub>2</sub> in an external electric field.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2699-9
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A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2681-6
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Dual functions of Lewis acid and base of Se in F<sub>2</sub>C=Se and their interplay in F<sub>2</sub>CSe•••NH<sub>3</sub>•••HX.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2701-6
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A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2697-y
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Computational simulation study on the anion recognition properties of functionalized tetraphenyl porphyrins.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2688-z
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EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2692-3
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Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2683-4
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Elucidation of hydroxyl groups-antioxidant relationship in mono- and dihydroxyflavones based on O-H bond dissociation enthalpies.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2669-2
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