Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 2
Results: 17
Theoretical study of the stabilities and detonation performance of 5-nitro-3-trinitromethyl-1H-1,2,4-triazole and its derivatives.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2581-9
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Homology modeling, molecular dynamic simulation, and docking based binding site analysis of human dopamine (D4) receptor.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2579-3
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Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2578-4
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Stochastic and empirical models of the absolute asymmetric synthesis by the Soai-autocatalysis.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2576-6
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Study on wrinkling in graphene under gradient shear by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2575-7
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Anisotropy and roughness of the solid-liquid interface of BCC Fe.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2569-5
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MaxMod: a hidden Markov model based novel interface to MODELLER for improved prediction of protein 3D models.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2563-3
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Chalcogen-bonded complexes. Selenium-bound adducts of NH<sub>3</sub>, H<sub>2</sub>O, PH<sub>3</sub>, and H<sub>2</sub>S with OCSe, SCSe, and CSe<sub>2</sub>.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2562-4
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Transport engineering design of AND and NOR gates with a 1,4-2-phenyl-dithiolate molecule.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2544-6
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First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2582-8
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Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2540-x
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s-Block metallabenzene: aromaticity and hydrogen adsorption
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2552-6
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One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides?
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2560-6
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Computational study of interaction of alkali metals with CN nanotubes.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2566-0
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Theoretical predictions of thermodynamic parameters of adsorption of nitrogen containing environmental contaminants on kaolinite.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2577-5
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Atomistic insights into the lung cancer-associated L755P mutation in HER2 resistance to lapatinib: a molecular dynamics study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2580-x
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Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2557-1
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