Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 10
Results: 28
Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05734-x
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- Article
Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05732-z
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Density functional theory studies on properties of cluster Co<sub>n</sub>MoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05730-1
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Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05729-8
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Electronic structure and photophysical properties of some promising organic molecules for organic solar cells.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05728-9
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- Article
Correction to: Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies.
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- 2023
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- Correction Notice
Theoretical investigation of anion perfluorocubane.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05725-y
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- Article
Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05724-z
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The inhibitory mechanism of echinacoside against Staphylococcus aureus Ser/Thr phosphatase Stp1 by virtual screening and molecular modeling.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05723-0
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- Article
Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05722-1
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Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05721-2
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Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05720-3
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- Article
Prediction of control temperature and emergency temperature of monadic/binary aromatic nitro compounds by quantitative structure-property relationship: correlation study of self-accelerating decomposition temperature in thermal hazard assessment.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05719-w
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- Article
Probing interaction of atherogenic lysophosphatidylcholine with functionalized graphene nanosheets: theoretical modelling and experimental validation.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05717-y
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- Article
Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05716-z
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- Article
Adsorptive separation of CH<sub>4</sub>, H<sub>2</sub>, CO<sub>2</sub>, and N<sub>2</sub> using fullerene pillared graphene nanocomposites: Insights from molecular simulations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05715-0
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- Article
Adsorption of Ca on borophene for potential anode for Ca-ion batteries.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05714-1
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- Article
First-principles study on α/β/γ-FeB<sub>6</sub> monolayers as potential gas sensor for H<sub>2</sub>S and SO<sub>2</sub>.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05713-2
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Rational design of co-ordination compounds in combination of bipyridine type of ligands and group 7 metal (M = Mn, Re) for photoCORM: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05712-3
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- Article
N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05711-4
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The reaction of pristine and Rh-doped SnO<sub>2</sub> clusters with acetone: Application of Evans–Polanyi principle to transition state theory.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05710-5
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On the CO2 adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05709-y
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Information theory and thermodynamic properties of diatomic molecules using molecular potential.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05708-z
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Experimental and theoretical study of the cytosine tautomerism through excited states.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05707-0
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Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05706-1
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Examining O2 adsorption on pristine and defective popgraphene sheets: A DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05692-4
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Hydrogen production and storage through adsorption and dissociation of H<sub>2</sub>O on pristine and functionalized SWCNT: a DFT approach.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05678-2
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A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporin.
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- Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05653-x
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- Article