Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 12
Results: 17
Structures of the neutral and positively charged forms of the 4,4′,4″-tris(N,N-phenyl-3-methylphenylamino)triphenylamine (m-MTDATA) molecule and its dimer, and charge localization in the corresponding cationic species.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3881-7
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Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3879-1
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Probing the mechanism of SIRT1 activation by a 1,4-dihydropyridine.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3877-3
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Evaluating apoenzyme-coenzyme-substrate interactions of methane monooxygenase with an engineered active site for electron harvesting: a computational study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3876-4
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First report of a planar and a quasi-planar Al<sub>13</sub><sup>+</sup> cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3875-5
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A Feynman dispersion correction: a proof of principle for MNDO.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3874-6
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Binding of histamine to the H1 receptor—a molecular dynamics study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3873-7
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Donor functionalized quinoline based organic sensitizers for dye sensitized solar cell (DSSC) applications: DFT and TD-DFT investigations.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3872-8
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Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3871-9
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Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3870-x
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Studying the chemical reactivity properties of the target tumor-environment tripeptides NGR (asparagine-glycine-arginine) and RGD (arginine-glycine-aspartic acid) in their interactions with tamoxifen through conceptual density functional theory.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3868-4
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A multiscale scheme for simulating polymer Tg.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3867-5
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An Occam's razor approach to chemical hardness: lex parsimoniae.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3864-8
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In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3858-6
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Effect of methyl substituents in the reactivity of methylxanthines.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3857-7
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Electroic and optical properties of germanene/MoS<sub>2</sub> heterobilayers: first principles study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3855-9
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DFT study of the dual catalytic role of L-proline in the aldol reaction and the effect of water on it.
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- Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3851-0
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