Computational analysis of the formation mechanisms of carbazoles.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05067-1
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 3
Results: 23
1
2
Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe-nicotianamine complexes in graminaceous plants.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05065-3
- By:
- Publication type:
- Article
3
Robustness of hydrogen bonding in the construction of supramolecular architectures in protonated perchlorate salts.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05064-4
- By:
- Publication type:
- Article
4
Mechanistic elucidation of the tandem Diels–Alder/(3 + 2) cycloadditions in the design and syntheses of heterosteroids.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05063-5
- By:
- Publication type:
- Article
5
Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05062-6
- By:
- Publication type:
- Article
6
The comparative study of structural, electronic, and optical properties of hydrogen peroxide and its dihydrate under pressures: first-principle calculations.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05061-7
- By:
- Publication type:
- Article
7
Identification of behenic acid as medicinal food for the diabetes mellitus: structure-based computational approach and molecular dynamics simulation studies.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05060-8
- By:
- Publication type:
- Article
8
Antiradical properties of curcumin, caffeic acid phenethyl ester, and chicoric acid: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05056-4
- By:
- Publication type:
- Article
9
Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05054-6
- By:
- Publication type:
- Article
10
Polythiophene as a sensor model for chlorofluorocarbon, fluorine, and oxygen gas using DFT calculations.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05048-4
- By:
- Publication type:
- Article
11
Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05047-5
- By:
- Publication type:
- Article
12
Effects of interlayer spacing and oxidation degree of graphene oxide nanosheets on water permeation: a molecular dynamics study.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05045-7
- By:
- Publication type:
- Article
13
Density functional theory studies on C<sub>20</sub> with substitutional Ti<sub>n</sub>N<sub>n</sub> impurities.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05050-w
- By:
- Publication type:
- Article
14
Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05049-3
- By:
- Publication type:
- Article
15
The electronic properties and water desalination performance of a photocatalytic TiO<sub>2</sub>/MoS<sub>2</sub> nanocomposites bilayer membrane: a molecular dynamic simulation.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05053-7
- By:
- Publication type:
- Article
16
Strain-tuned mechanical, electronic, and optoelectronic properties of two-dimensional transition metal sulfides ZrS<sub>2</sub>: a first-principles study.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05052-8
- By:
- Publication type:
- Article
17
In silico screening of potential β-secretase (BACE1) inhibitors from VIETHERB database.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05051-9
- By:
- Publication type:
- Article
18
Structural characteristics and chemical reactivity of gold-based clusters Au<sub>n</sub> (n = 16, 17) toward lone pairs.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05044-8
- By:
- Publication type:
- Article
19
Ab initio DFT simulation of electronic and magnetic properties of Ti<sub>n+1</sub> and FeTi<sub>n</sub> clusters.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05041-x
- By:
- Publication type:
- Article
20
Molecular dynamics study of three amino acids as corrosion inhibitor for copper in hydrochloric acid solution.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05038-6
- By:
- Publication type:
- Article
21
Investigation of interactions of doxorubicin with purine nucleobases by molecular modeling.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05031-z
- By:
- Publication type:
- Article
22
Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-022-05025-x
- By:
- Publication type:
- Article
23
Simulating chalcogen bonding using molecular mechanics: a pseudoatom approach to model ebselen.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 3, p. 1, doi. 10.1007/s00894-021-05023-5
- By:
- Publication type:
- Article