Found: 34
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Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3825-2
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Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H<sub>2</sub>O system.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3836-z
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Theoretical rate constant of methane oxidation from the conventional transition-state theory.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3829-y
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When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3824-3
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The influence of correlation on (de)localization indices from a valence bond perspective.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3808-3
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On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3841-2
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A new comparison theorem on Hellmann potential.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3840-3
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Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3839-9
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Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg<sup>2+</sup> system: molecular dynamics and quantum calculations.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3837-y
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Theoretical design of novel energetic salts derived from bicyclo-HMX.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3835-0
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Morphology dependent optical response tuning in planar square-shaped array of sodium nanoparticles.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3834-1
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Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3832-3
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Bergenin: a computationally proven promising scaffold for novel galectin-3 inhibitors.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3831-4
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Investigation of net unidirectional ring shuttling in a chemically fueled [2]catenane.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3830-5
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Cage-like B<sub>40</sub>C<sub>30</sub>, B<sub>40</sub>C<sub>40</sub>, and B<sub>40</sub>C<sub>50</sub>: high-symmetry heterofullerenes isovalent with C<sub>60</sub>, C<sub>70</sub>, and C<sub>80</sub>.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3828-z
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Scavenging of hydroxyl, methoxy, and nitrogen dioxide free radicals by some methylated isoflavones.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3805-6
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Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3823-4
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Catalytic mechanism of type C sialidase from Streptococcus pneumoniae: from covalent intermediate to final product.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3822-5
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Theoretical design of metal-phthalocyanine dye-sensitized solar cells with improved efficiency.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3821-6
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Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3820-7
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Bacterial flagellar switching: a molecular mechanism directed by the logic of an electric motor.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3819-0
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The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3818-1
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Structures, intermolecular interactions, and chemical hardness of binary water-organic solvents: a molecular dynamics study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3817-2
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Optical properties of anatase TiO<sub>2</sub>: synergy between transition metal doping and oxygen vacancies.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3816-3
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Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3815-4
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Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3814-5
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Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3813-6
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The adsorption of human defensin 5 on bacterial membranes: simulation studies.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3812-7
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Bound state solutions of Schrödinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3811-8
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Boron-nitrogen dative bond.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3810-9
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Towards a comprehensive understanding of the Si(100)-2×1 surface termination through hydrogen passivation using methylamine and methanol: a theoretical approach.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3809-2
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Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3802-9
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Structural and dynamic characterization of human Wnt2-Fzd7 complex using computational approaches.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3788-3
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Theoretical study of the fragmentation of ionized benzophenone.
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- Journal of Molecular Modeling, 2018, v. 24, n. 10, p. 1, doi. 10.1007/s00894-018-3766-9
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