Found: 42
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Theoretical prediction of low-energy photoelectron spectra of Al<sub>n</sub>Ni<sup>−</sup> clusters (n = 1–13).
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05944-x
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DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05912-5
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Comparison of Cu<sub>3,</sub> Cu<sub>5,</sub> and Cu<sub>7</sub> clusters as potential antioxidants: A theoretical quest.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05933-0
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Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05930-3
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Molecular dynamics simulations of the effect of starch on transport of water and ions through graphene nanopores.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05921-4
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Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05942-z
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Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05932-1
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Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be<sub>3</sub>N<sub>2</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05924-1
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Structural, elastic, mechanical, electronic, and optical properties of cubic K<sub>2</sub>Pb<sub>2</sub>O<sub>3</sub> from first-principle study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05940-1
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Performance analysis of un-doped and doped titania (TiO2) as an electron transport layer (ETL) for perovskite solar cells.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05943-y
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Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05925-0
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Study of the relationship between pressure and sensitivity of energetic materials based on first-principles calculation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05914-3
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Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05923-2
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Molecular dynamics simulation of the effect of temperature on the conformation of ubiquitin protein.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05928-x
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Investigation into the physical characteristics of the compounds XBiSe<sub>2</sub> (X = Li, Na or K).
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05960-x
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Thermal rate constants and kinetic isotope effects of the H + H<sub>2</sub>O<sub>2</sub> reactions: barrier height and reaction energy from single- and multireference methods.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05931-2
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Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05922-3
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Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05919-y
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Theoretical study on the effect of torsional deformation on WTe<sub>2</sub> as a cathode material for calcium ion batteries.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05955-8
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Theoretical study on the effect of shear deformation on MoTe<sub>2</sub> as cathode material for calcium ion batteries.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05904-5
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Proposed molecular mechanism of non-competitive inhibition using molecular dynamics simulations between α-glucosidase enzyme and mangostin compound as antidiabetic.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05934-z
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Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05917-0
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Effect of compressive strain on electronic and optical properties of Cr-doped monolayer WS<sub>2</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05939-8
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Adsorption of Zn atoms by monolayer WS<sub>2</sub> doped with different atoms X (X = O, Se, N, P, F, Cl): first principles study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05949-6
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Ab-initio study of strain-tunable g-GaN/BN nanoheterostructure for optoelectronic and photocatalytic applications.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05927-y
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Meta-GGA study of 2D AlN/BN planer heterostructure and performance enhancement via strain engineering.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05948-7
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Exploring nonlinear optical properties in a hybrid dihydrogen phosphate system: an experimental and theoretical approach.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05936-x
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Size effects and electronic properties of zinc-doped boron clusters ZnBn (n = 1–15).
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05906-3
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Assessing the gas sensing capability of undoped and doped aluminum nitride nanotubes.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05953-w
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Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05951-y
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Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05911-6
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Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05926-z
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Theoretical investigations of structural, electronic, magnetic, and optical properties of group V (X = V, Nb, Ta) added CeO<sub>2</sub>-X materials for optoelectronic applications.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05958-5
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Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05910-7
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Electronegativity-dependent Pt anchoring and molecule adsorption for graphene-based supported Pt single atom.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05908-1
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Electronic structure and optical properties of nitrogen-doped antimonene under biaxial strain: first-principles study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05937-w
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Magnetism and electronic properties of Co<sub>n</sub>MoP (n = 1 ~ 5) cluster: a DFT study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05938-9
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Periodic DFT study of structural transformations of cocrystal CL-20/MMI under high pressure.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05918-z
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Discovery of a novel SHP2 allosteric inhibitor using virtual screening, FMO calculation, and molecular dynamic simulation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05935-y
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Solubility evolution of elemental sulfur in natural gas with a varying H<sub>2</sub>S content.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05947-8
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Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystals.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05941-0
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Interfacial interactions between spider silk protein and cellulose studied by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05945-w
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