Retraction Note: Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery.
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- 2025
- By:
- Publication type:
- Correction Notice
Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 1
Results: 36
1
2
Electronic, structural and nonlinear optical investigation of manganese carbonyl complexes of isatin derivatives by DFT.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06251-1
- By:
- Publication type:
- Article
3
Impact of confining hydrogen molecule inside fullerenes: A glance through DFT study.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06250-2
- By:
- Publication type:
- Article
4
Interaction of CO, CO<sub>2</sub>, CSO, H<sub>2</sub>O, N<sub>2</sub>O, NO, NO<sub>2</sub>, O<sub>2</sub>, ONH, and SO<sub>2</sub> gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3–9).
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06252-0
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- Publication type:
- Article
5
Molecular dynamic studies of gold nanoparticles in a dental material TEGDMA.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06248-w
- By:
- Publication type:
- Article
6
Comparative study on the reaction mechanism of 5-hydroxymethyl furfural on Pd(111) and Cu(111).
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06267-7
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- Publication type:
- Article
7
Full analysis for the optical properties of the Cs<sub>2</sub>XInBr<sub>6</sub> (X = Cu or Ag) double perovskites using both GW and Bethe–Salpeter approaches.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06265-9
- By:
- Publication type:
- Article
8
DFT investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06263-x
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- Publication type:
- Article
9
Retraction Note: Monitoring of COS, SO<sub>2</sub>, H<sub>2</sub>S, and CS<sub>2</sub> gases by Al<sub>24</sub>P<sub>24</sub> nanoclusters: a DFT inspection.
- Published in:
- 2025
- By:
- Publication type:
- Correction Notice
10
Density functional study of physisorption of H<sub>2</sub> molecules on scandium and yttrium decorated C<sub>20</sub> fullerene: prospect for hydrogen storage.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06260-0
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- Publication type:
- Article
11
How does dopamine convert into norepinephrine? Insights on the key step of the reaction.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06256-w
- By:
- Publication type:
- Article
12
Molecular dynamics study on the nanofriction and wear mechanism of transverse grain boundaries in nickel-based alloys.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06255-x
- By:
- Publication type:
- Article
13
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06253-z
- By:
- Publication type:
- Article
14
Retraction Note: The ability of twisted nanographene for removal of Pb<sup>2+</sup>, Hg<sup>2+</sup> and Cd<sup>2+</sup> ions from wastewater: Computational study.
- Published in:
- 2025
- By:
- Publication type:
- Correction Notice
15
Retraction Note: Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al<sub>24</sub>P<sub>24</sub>) nanocage in both gas and water phases: electronic study via density-functional theory computations.
- Published in:
- 2025
- By:
- Publication type:
- Correction Notice
16
Description of changes in chemical bonding along the pathways of chemical reactions by deformation of the molecular electrostatic potential.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06239-x
- By:
- Publication type:
- Article
17
Correction to: First principle calculations of Janus 2D‑TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions.
- Published in:
- 2025
- By:
- Publication type:
- Correction Notice
18
DFT investigations on the influence of stacking on the electronic structure, absorption, and non-linear optical properties of 3,5-bis[4-(4-methylphenylcarbonyloxy)phenyl]-1,2,4-oxadiazole.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06235-1
- By:
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- Article
19
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06226-2
- By:
- Publication type:
- Article
20
Retraction Note: Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study.
- Published in:
- 2025
- By:
- Publication type:
- Correction Notice
21
Chemical feature-based machine learning model for predicting photophysical properties of BODIPY compounds: density functional theory and quantitative structure–property relationship modeling.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06240-4
- By:
- Publication type:
- Article
22
Retraction Note: Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug.
- Published in:
- 2025
- By:
- Publication type:
- Correction Notice
23
Prediction of ADN/ANF cocrystal and its theoretical properties.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06242-2
- By:
- Publication type:
- Article
24
Elementary reactions for glycine production in hot and dense interstellar media from CH3COOH, HCOOH, and NH2CH.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06241-3
- By:
- Publication type:
- Article
25
Investigation of a novel Schiff base Catena-((μ<sub>6</sub>-(E)-2-((4-methoxy-2-oxidobenzylidene)ammonio)ethane-1-sulfonato potassium as a potential antibacterial agent.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06219-1
- By:
- Publication type:
- Article
26
DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH<sub>2</sub>.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06238-y
- By:
- Publication type:
- Article
27
Docking heparan sulfate-based ligands as a promising inhibitor for SARS-CoV-2.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06236-0
- By:
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- Article
28
Theoretical study of Ni(0)-catalyzed intermolecular hydroamination of branched 1,3-dienes: reaction mechanism, regioselectivity, enantioselectivity, and prediction of the ligand.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06217-3
- By:
- Publication type:
- Article
29
Research on the material removal mechanism of vibration-assisted nano-scratch on single-crystal GaN by molecular dynamics.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06232-4
- By:
- Publication type:
- Article
30
Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06231-5
- By:
- Publication type:
- Article
31
Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06210-w
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- Article
32
On the prediction by density functional theory of entropies in solution within implicit solvation models.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06225-3
- By:
- Publication type:
- Article
33
ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06222-6
- By:
- Publication type:
- Article
34
Bifuruzan skeleton: developing new high-energy and high-density energetic materials.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06218-2
- By:
- Publication type:
- Article
35
Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca<sub>2</sub>XO<sub>4</sub> (X = Zr, Hf) for optoelectronic applications.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06216-4
- By:
- Publication type:
- Article
36
Correction to: Formation of phosphorus monoxide through the P(<sup>4</sup>S) + O<sub>2</sub>(<sup>3</sup>Σ<sup>−</sup>) → O(<sup>3</sup>P) + PO(<sup>2</sup>Π) reaction.
- Published in:
- 2025
- By:
- Publication type:
- Correction Notice