Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 10
Results: 17
Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivity.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4201-6
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Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4200-7
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A model of atomic compressibility and its application in QSAR domain for toxicological property prediction.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4199-9
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Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4198-x
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Understanding the mechanism of H<sub>2</sub>S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4197-y
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Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4195-0
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Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM*.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4194-1
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Structural approaches for the DNA binding motifs prediction in Bacillus thuringiensis sigma-E transcription factor (σ<sup>E</sup>TF).
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. N.PAG, doi. 10.1007/s00894-019-4192-3
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Systematic study on the structures and properties of (Ag<sub>2</sub>S)<sub>n</sub> (n = 1–8) clusters.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. N.PAG, doi. 10.1007/s00894-019-4191-4
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Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4188-z
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Acrylic acid hydrodeoxygenation reaction mechanism over molybdenum carbide studied by DFT calculations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4186-1
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Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. N.PAG, doi. 10.1007/s00894-019-4185-2
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Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. N.PAG, doi. 10.1007/s00894-019-4179-0
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Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4178-1
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Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4162-9
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The any particle molecular orbital/molecular mechanics approach.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4153-x
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Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis.
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- Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4150-0
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