Simulation study of hardness via nanoindentation of polymer nanocomposites through molecular dynamics.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06403-x
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- Article
Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 6
Results: 26
1
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A comprehensive review on structural insights through molecular visualization: tools, applications, and limitations.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06402-y
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- Article
3
Water catalyzed atmospheric oxidation of 1,1,2,2- tetrafluoroethene (TFE) with ozone: a computational study.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06400-0
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- Article
4
Electronic excitation behavior and anharmonic IR spectrum characteristics of RDX.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06398-5
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- Article
5
Quantum chemistry studies on the cationic polymerization of p-methylstyrene in ionic liquid [BMIM][NTf<sub>2</sub>].
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06397-6
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- Article
6
Molecular dynamics simulations for the sensitivity and moisture adsorption on the surface of a novel cocrystal: CL-20/DNAN.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06396-7
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- Article
7
QTAIM view of Ru–Ru bonding in a series of tri-ruthenium hydride clusters: [{CpRu(μ-H)}<sub>3</sub>(μ<sup>3</sup>-BH)], [{CpRu(μ-H)}<sub>3</sub>(μ<sup>3</sup>-H)<sub>2</sub>], [{CpRu(CO)}<sub>3</sub>(μ-BO)(μ-H)<sub>2</sub>], and [{CpRu(μ-H)}<sub>3</sub>(μ<sup>3</sup>-AlEt)]
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06395-8
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8
Molecular dynamics simulation of TNT/PYRN cocrystal PBXs.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06394-9
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- Article
9
Unveiling the influence of fastest nobel prize winner discovery: alphafold's algorithmic intelligence in medical sciences.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06392-x
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- Publication type:
- Article
10
Corrosion inhibition of aluminum alloy in HCl by SDS: experimental, SEM/AFM imaging, and computational insights (DFT and MD simulations).
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06391-y
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- Article
11
Unraveling the influence mechanisms of different substituents on the chemical activity of N-heterocyclic phosphines via theoretical calculations.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06390-z
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- Article
12
Influence of wetted micro/nano-structures on bubble nucleation in flow boiling: a molecular dynamics study.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06389-6
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- Article
13
Formation pathways of hydrogen polysulfides in sulfur-bearing natural gas reservoirs from density functional theory calculations.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06388-7
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- Article
14
A new selenium nanomaterial: structural insights, nonlinear optical properties (DFT study), and biological potential.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06387-8
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- Article
15
Study on efficient seawater desalination of Ti<sub>3</sub>C<sub>2</sub> MXene nanochannels.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06386-9
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- Article
16
Synergistic in silico exploration of some pyrazole-based potential anticancer agents: a DFT, molecular docking, and molecular dynamics study.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06385-w
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- Article
17
Mechanism of wetting by anionic surfactants with different polar groups on hydrophilic and hydrophobic nano-silica.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06384-x
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- Article
18
Thermal decomposition behaviors of an ultralow-density porous ice stored with H<sub>2</sub>.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06383-y
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- Article
19
Relativistic DFT investigation for reaction energies and electronic/bonding properties of Schiff-base polypyrrolic uranyl(V) complexes: effects of group 14-functionalized uranyl exo-oxo group.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06382-z
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- Article
20
Geometrical and electronic structures, stability, and aromaticity of copper-doped boron clusters B<sub>n</sub>Cu<sup>0/−</sup> (n = 1—13).
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06381-0
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- Article
21
Structural dynamics of LDL receptor interactions with E498A and R499G variants of PCSK9.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06380-1
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- Article
22
Differential molecular interactions between iberiotoxin and human SLO3 and SLO1 potassium channels.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06379-8
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- Article
23
The α/β3 complex of human voltage-gated sodium channel hNa<sub>v</sub>1.7 to study mechanistic differences in presence and absence of auxiliary subunit β3.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06378-9
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24
Axial compression–induced post-buckling of nanotube films on copper nanopillars: a molecular dynamics study.
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- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06377-w
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25
First-principles calculations of structural, mechanical and electronic properties of erythritol tetranitrate, 2,4-dinitro- 1H-imidazole, 5-amino- 3,4-dinitro- 1H-pyrazole, 1,1'-dinitro- 3,3'-azo- 1,2,4-triazole, 1-(4-Nitro- 1H-pyrazol- 3-yl)- 1H-tetrazole and ammonium dinitroguanidine
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06371-2
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- Article
26
A constant pH molecular dynamics and experimental study on the effect of different pH on the structure of urease from Sporosarcina pasteurii.
- Published in:
- Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06369-w
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- Publication type:
- Article