Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 1
Results: 19
Theoretical study of the reaction mechanism of CH<sub>3</sub>NO<sub>2</sub> with NO<sub>2</sub>, NO and CO: the bimolecular reactions that cannot be ignored.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2568-y
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Nitro and dinitroamino N-oxides of octaazaanthracene as high energy materials.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2565-1
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Modeling the antiferromagnetic Mn<sup>II</sup>Mn<sup>II</sup> system within the protein phosphatase-5 catalytic site.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2556-2
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A single theoretical descriptor for the bond-dissociation energy of substituted phenols.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-015-2572-x
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Direct and solvent-assisted keto–enol tautomerism and hydrogen-bonding interactions in 4-(m-chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one: a quantum-chemical study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-015-2574-8
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Computer simulation study of the intermolecular structure of phosphoric acid–N,N-dimethylformamide mixtures.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2542-8
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Computational studies of water and carbon dioxide interactions with cellobiose.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2553-5
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Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds — a gas-phase vs. solid-state Car-Parrinello study
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2550-8
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Targeting a cluster of arginine residues of neuraminidase to avoid oseltamivir resistance in influenza A (H1N1): a theoretical study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2525-9
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Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligands.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2546-4
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Theoretical study of the dimerization of aqueous beryllium cations.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2548-2
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Effect of water in amorphous polyvinyl formal: insights from molecular dynamics simulation.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2551-7
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A mixed basis with off-center Gaussian functions for the calculation of the potential energy surfaces for π-stacking interactions: dimers of benzene and planar C.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2558-0
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Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2559-z
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Quantum chemical studies on nanostructures of the hydrated methylimidazolium-based ionic liquids.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2561-5
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Molecular dynamics simulation of melting and crystallization processes of polyethylene clusters confined in armchair single-walled carbon nanotubes.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2564-2
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Molecular dynamics study on the tensile deformation of cross-linking epoxy resin.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2567-z
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Charge transfer complexes of fullerene[60] with porphyrins as molecular rectifiers. A theoretical study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-015-2570-z
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An approach to creating a more realistic working model from a protein data bank entry.
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- Journal of Molecular Modeling, 2015, v. 21, n. 1, p. 1, doi. 10.1007/s00894-014-2520-1
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