Found: 36
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Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1,3-propanediol extraction with imidazolium-based ionic liquids.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05964-7
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- Article
Zigzag boron nitride nanotube functionalization as a sensor for the recognition of group IIA (Mg<sup>2+</sup>, Ca<sup>2+</sup>) metal ions, quasi-metal (Si<sup>2+</sup>, Ge<sup>2+</sup>) ions, and transition metal (Cu<sup>2+</sup>, Zn<sup>2+</sup>) ions: a computational study
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05961-w
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- Article
Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05994-1
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- Article
Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05971-8
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- Article
Characterization of Z cluster connectivity in CuZr metallic glasses.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05986-1
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- Article
Correction to: Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog.
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- 2024
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- Correction Notice
Coarse grained MD simulation of bulk and interfacial behavior of mixture of CTAB/SDS surfactants.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05952-x
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- Article
First-principles study of hydrogen sulfide decomposition on Sc-Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> single-atom catalyst.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05974-5
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- Article
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05969-2
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- Article
Electronic analysis of n-propyl xanthate complexes with group 12 metals: a theoretical–experimental study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05950-z
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- Article
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05966-5
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- Article
Analysis of the interaction of antimalarial agents with Plasmodium falciparum glutathione reductase through molecular mechanical calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05968-3
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- Article
Mechanistic insights into C(sp<sup>2</sup>)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05987-0
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- Article
Theoretical study on different substituent-modified derivatives of 6-dinitrophenyl-5,6,7,8-tetrahydro-4-imidazo [4,5-e]furazano[3,4-b] pyrazine.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05993-2
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- Article
Molecular dynamics simulation of the scratching process of GaAs with different crystal orientations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05981-6
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- Article
Chemical bonding and electronic properties along Group 13 metal oxides.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05957-6
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- Article
Effect of chalcogen atoms on the electronic band gaps of the quinoxaline containing donor–acceptor-donor type semiconducting polymers: a systematic DFT investigation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05985-2
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- Article
Efficient detection of nitric oxide a biomarker associated with COVID19 via N, P co-doped C<sub>60</sub> fullerene: a computational study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05954-9
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- Article
Ab initio exploration of A<sub>2</sub>AlAgCl<sub>6</sub> (A = Rb, Cs): unveiling potentials for UV optoelectronic applications.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05980-7
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- Article
Binding energies and hydrogen bonds effects on DNA-cisplatin interactions: a DFT-xTB study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05983-4
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- Article
Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05989-y
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- Article
Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05956-7
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- Article
Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.
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- 2024
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- Publication type:
- Correction Notice
Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05963-8
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- Article
Kinetics and mechanism of the gas-phase reaction of the hydroxyl radical with meta-aminotoluene compound.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05965-6
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- Article
Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05984-3
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- Article
Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05977-2
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- Article
Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05982-5
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- Article
Understanding the interactions between repurposed drugs sertindole and temoporfin with receptor for advanced glycation endproducts: Therapeutic implications in cancer and metabolic diseases.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05967-4
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Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05959-4
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- Article
Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05978-1
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Molecular dynamics study on the influence of thermal aging on the mechanical properties of epoxy resins for high voltage bushing.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05972-7
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Screening approach by a combination of computational and in vitro experiments: identification of fluvastatin sodium as a potential SIRT2 inhibitor.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05988-z
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- Article
Unveiling dissociation mechanisms and binding patterns in the UHRF1-DPPA3 complex via multi-replica molecular dynamics simulations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05946-9
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Theoretical simulation of TADF character of 3,9′-bicarbazole-modified 2,4,6-triphenyl-1,3,5-triazine.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05976-3
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- Article
Effect of non-metal doping on the optoelectronic properties of ZrS<sub>2</sub>/ZrSe<sub>2</sub> heterostructure under strain: a first-principles study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05970-9
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- Article