A DFT study of the structure-property relationships of bistetrazole-based high-nitrogen energetic metal complexes.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3658-z
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 5
Results: 15
1
2
Investigation of rubidium(I) ion solvation in liquid ammonia using QMCF-MD simulation and NBO analysis of first solvation shell structure.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3668-x
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- Publication type:
- Article
3
Molecular insights into the antifungal mechanism of bacilysin.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3645-4
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- Publication type:
- Article
4
Coarse-grained molecular dynamics simulations of fibrin polymerization: effects of thrombin concentration on fibrin clot structure.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3642-7
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- Publication type:
- Article
5
In silico characterization of a cyanobacterial plant-type isoaspartyl aminopeptidase/asparaginase.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3635-6
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- Publication type:
- Article
6
Extension of coarse-grained UNRES force field to treat carbon nanotubes.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3656-1
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- Publication type:
- Article
7
Self-assembly of single-wall carbon nanotubes during the cooling process of hot carbon gas.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3655-2
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- Publication type:
- Article
8
Insight into the molecular mechanism of the sulfur oxidation process by reverse sulfite reductase (rSiR) from sulfur oxidizer Allochromatium vinosum.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3652-5
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- Publication type:
- Article
9
Hydroxamic acid derivatives as histone deacetylase inhibitors: a DFT study of their tautomerism and metal affinities/selectivities.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3651-6
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- Publication type:
- Article
10
Intermolecular interaction as a direct measure of water solubility advantage of meloxicam cocrystalized with carboxylic acids.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3649-0
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- Publication type:
- Article
11
Correction to: Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes.
- Published in:
- 2018
- By:
- Publication type:
- Correction Notice
12
Charge ordering in the metal-insulator transition of V-doped CrO<sub>2</sub> in the rutile structure.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3647-2
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- Publication type:
- Article
13
Carbon dioxide capture using covalent organic frameworks (COFs) type material—a theoretical investigation.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3646-3
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- Publication type:
- Article
14
Exploration of nucleoprotein α-MoRE and XD interactions of Nipah and Hendra viruses.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3643-6
- By:
- Publication type:
- Article
15
Ab initio calculations of ionic hydrocarbon compounds with heptacoordinate carbon.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 5, p. 1, doi. 10.1007/s00894-018-3640-9
- By:
- Publication type:
- Article