Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 3
Results: 35
Study on the electronics and structural properties of transition metal–doped La<sub>2</sub>Mo<sub>2</sub>O<sub>9</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05888-2
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- Article
Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05886-4
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- Article
The regulation of high-energy insensitive compound 2,6-diamino-3,5-dinitropyrazine-1-oxide by external electric field.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05885-5
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- Article
A B3LYP-D3 computational study of electronic, structural and torsional dynamic properties of mono-substituted naphthalenes: the effect of the nature and position of substituent.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05884-6
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- Article
Temperature-dependent failure of atomically thin MoTe<sub>2</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05883-7
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- Article
Effect of tensile deformation on the optoelectronic properties of black phosphine-doped lithium atoms.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05880-w
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- Article
Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO<sub>2</sub> gas adsorption: a DFT and QTAIM study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05879-3
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- Article
A molecular dynamics simulation of the effect of the toluene catalytic ratios and initial temperature on the catalytic combustion of air/methane inside a microchannel.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05878-4
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- Article
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05877-5
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- Article
COSMO-RS-based assessment of thermodynamic tools in predicting the polar and non-polar solvents efficiency in vegetable oil extraction.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05876-6
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- Article
Phillyrin: an adipose triglyceride lipase inhibitor supported by molecular docking, dynamics simulation, and pharmacological validation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05875-7
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- Article
Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05874-8
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- Article
Theoretical investigation of hydrogen sulfide capture from methane binary mixture using s-heptazine-based metal–organic framework.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05873-9
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- Article
Enhancement of gas adsorption on transition metal ion–modified graphene using DFT calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05872-w
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- Article
Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05871-x
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- Article
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05870-y
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- Article
Anisotropies in electronic densities and electrostatic potentials of Halonium Ions: focus on Chlorine, Bromine and Iodine.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05869-5
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- Article
In silico elucidation for the identification of potential phytochemical against ACE-II inhibitors.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05868-6
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- Article
Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05867-7
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Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05866-8
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- Article
Structural, electronic and thermoelectric properties of monolayer TiSe<sub>2</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05865-9
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- Article
Correction to: Quantum chemical "Aufbau" principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable "chemion picture" of Euler-Hückel-type.
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- 2024
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- Correction Notice
Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05863-x
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- Article
N<sub>2</sub> reduction to NH<sub>3</sub> on surfaces of Co-Al<sub>18</sub>P<sub>18</sub>, Ni-Al<sub>21</sub>N<sub>21</sub>, Fe-B<sub>24</sub>N<sub>24</sub>, Mn-B<sub>27</sub>P<sub>27</sub>, Ti-C<sub>60</sub> and Cu-Si<sub>72</sub> catalysts.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05862-y
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- Article
Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs<sub>2</sub>BꞌBꞌꞌBr<sub>6</sub> (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05861-z
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- Article
Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05860-0
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- Article
Total absorption spectrum of benzene aggregates obtained from two different approaches.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05859-7
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- Article
Evaluation of the inhibitory potential of bioactive compounds against SARS-CoV-2 by in silico approach.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05858-8
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- Article
First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05857-9
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- Article
A computational study of H-bonded networks in cyclic water clusters, (H<sub>2</sub>O)<sub>n</sub> (n = 3–12).
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05856-w
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- Article
Non-relativistic energy equations for diatomic molecules constrained in a deformed hyperbolic potential function.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05855-x
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- Article
First principle study of the effect of doping on the optoelectronic properties of Cr-adsorbed MoS<sub>2</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05853-z
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- Article
Influence of chloride salt erosion on the adhesion of asphalt-aggregate interfaces considering mineral anisotropy: insights from molecular dynamics.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05852-0
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- Article
Formic acid stability in different solvents by DFT calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05849-9
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- Article
Employing neural density functionals to generate potential energy surfaces.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05834-2
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- Article