Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 3
Results: 30
Water-assisted isomerization of the [H, C, N, O] system.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2628-y
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Structural prediction of a novel laminarinase from the psychrophilic Glaciozyma antarctica PI12 and its temperature adaptation analysis.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2617-1
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Studies of conformational changes of an arginine-binding protein from Thermotoga maritima in the presence and absence of ligand via molecular dynamics simulations with the coarse-grained UNRES force field.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2609-1
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On the intrinsic reactivity index for electrophilicity/nucleophilicity responses.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2608-2
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Mechanical properties of chiral and achiral silicon carbide nanotubes under oxygen chemisorption.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2607-3
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The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2606-4
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The structure of adsorbed cyclic chains.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2605-5
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Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2603-7
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Theoretical investigation of the asymmetric molecular harmonic emission and the attosecond pulse generation.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2601-9
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New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2600-x
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Binding properties of SUMO-interacting motifs (SIMs) in yeast.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2597-1
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Theoretical study of stereoselectivity of the [1 + 2] cycloaddition reaction between (1S,3R,8S)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6,4,0,0<sup>1.3</sup>]dodec-9-ene and dibromocarbene using density functional theory (DFT) B3LYP/6-31G*(d)
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2594-4
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Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2588-2
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Mathematical modeling and physical reality in noncovalent interactions.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2585-5
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Mono and digallium selenide clusters as potential superhalogens.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-014-2555-3
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Exploring σ-hole bonding in XH<sub>3</sub>Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH<sub>3</sub>) complexes: a “tetrel-hydride” interaction.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2614-4
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Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C <sub>1</sub> symmetry: experimental and theoretical approaches.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2604-6
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Electronic transport properties of BN sheet on adsorption of ammonia (NH<sub>3</sub>) gas.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2595-3
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A density functional theory study of hydrocarbon combustion and synthesis on Ni surfaces.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2590-8
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Electronic and optical properties of N-doped Bi<sub>2</sub>O<sub>3</sub> polymorphs for visible light-induced photocatalysis.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2596-2
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Effect of partial atomic charges on the calculated free energy of solvation of poly(vinyl alcohol) in selected solvents.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-014-2554-4
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Does single-electron chalcogen bond exist? Some theoretical insights.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2613-5
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A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2612-6
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Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2589-1
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N–H⋯O versus O–H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2587-3
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On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2599-z
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A polar nature of benzoic acids extrusion from nitroalkyl benzoates: DFT mechanistic study
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2592-6
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A topical collection on the occasion of Tim Clark’s 65th birthday
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2618-0
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Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2586-4
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Theoretical study of interactions between electron-deficient arenes and coinage metal anions.
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- Journal of Molecular Modeling, 2015, v. 21, n. 3, p. 1, doi. 10.1007/s00894-015-2584-6
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