Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 12
Results: 19
Theoretical investigations on stability of pyridylpentazoles, pyridazylpentazoles, triazinylpentazoles, tetrazinylpentazoles, and pentazinylpentazole searching for a replacement of phenylpentazole as N<sub>5</sub><sup>−</sup> source.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2867-y
- By:
- Publication type:
- Article
Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2864-1
- By:
- Publication type:
- Article
Theoretical study of tautomers and photoisomers of avobenzone by DFT methods.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2863-2
- By:
- Publication type:
- Article
Theoretical investigation of the aromaticity and electronic properties of protonated and unprotonated molecules in the series hexaphyrin(1.0.0.1.0.0) to hexaphyrin(1.1.1.1.1.1)
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2862-3
- By:
- Publication type:
- Article
Single-molecular diodes based on opioid derivatives.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2860-5
- By:
- Publication type:
- Article
Theoretical investigations of the electronic structures of carbazole-based triphenylphosphine oxide derivatives, potential bipolar host materials in blue-phosphorescent devices.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2859-y
- By:
- Publication type:
- Article
Investigation of the adsorption of polymer chains on amine-functionalized double-walled carbon nanotubes.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2858-z
- By:
- Publication type:
- Article
Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2857-0
- By:
- Publication type:
- Article
Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH<sub>2</sub>) and plutonimine (HN=PuH<sub>2</sub>)
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2856-1
- By:
- Publication type:
- Article
Theoretical study on alkali-metal doped N<sub>3</sub>H<sub>3</sub> complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2854-3
- By:
- Publication type:
- Article
Functional insights from a comparative study on the dynamics of Antigen85 proteins and MPT51 from Mycobacterium tuberculosis.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2853-4
- By:
- Publication type:
- Article
Nonlinear optical behavior of Li<sub>n</sub>F (n = 2–5) superalkali clusters.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2849-0
- By:
- Publication type:
- Article
The antiradical activity of some selected flavones and flavonols. Experimental and quantum mechanical study.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2848-1
- By:
- Publication type:
- Article
An investigation of folic acid–protein association sites and the effect of this association on folic acid self-assembly.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2847-2
- By:
- Publication type:
- Article
Product rotational angular momentum polarization of H + FCl (v = 0–5; j = 0, 3, 6, 9) → HF + Cl and HCl + F at E<sub>rel</sub> = 0.5–20 kcal mol<sup>−1</sup>.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2827-6
- By:
- Publication type:
- Article
Ensembling and filtering: an effective and rapid in silico multitarget drug-design strategy to identify RIPK1 and RIPK3 inhibitors.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2855-2
- By:
- Publication type:
- Article
Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2869-9
- By:
- Publication type:
- Article
Pressure-induced phase transition in CrO.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2852-5
- By:
- Publication type:
- Article
Study on electronic structures and properties of neutral and charged arsenic sulfides [AsS, n =1-6] with the Gaussian-3 scheme.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2851-6
- By:
- Publication type:
- Article