Found: 25
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4a,4b-Dihydrophenanthrene → cis-stilbene photoconversion: TD-DFT/DFT study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05824-w
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Hydrogen cyanide catalytic hydrolysis mechanism by Al-doped graphene: A density functional theory study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05822-y
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Molecular dynamics simulation and performance analysis of polyimide/aramid blends.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05820-0
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Mechanistic studies of HF/BF<sub>3</sub>-catalyzed anthracene polymerization to prepare mesophase pitch.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05819-7
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Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05818-8
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DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α − aminoisobutyric acids.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05817-9
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Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05815-x
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Identification of apigenin-4'-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05813-z
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Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05812-0
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Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05811-1
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Ab initio investigation of the competition of pnicogen, halogen, and hydrogen bonds resulting from the interactions between cyanophosphine and hypohalous acids.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05809-9
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A guideline for the distance measurement plans of site-directed spin labels for structural prediction of nucleic acids.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05808-w
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Machine learning-based exploration of molecular design descriptors for area-selective atomic layer deposition (AS-ALD) precursors.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05806-y
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- Article
Investigation of thermoelectric properties of cadmium selenide Cd<sub>n</sub>Se<sub>n</sub> (n= 7, 11, 13) molecular junctions: a DFT study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05805-z
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Structural, electronic, and optical properties of three types Ca<sub>3</sub>N<sub>2</sub> from first-principles study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05804-0
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Exploring the dual capabilities of BNQDs: a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05803-1
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Discrimination of leucine and isoleucine via fragmentation by electromagnetic field.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05802-2
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Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H<sup>−</sup>, Li<sup>−</sup> and Na<sup>−</sup> anions: static and dynamic NLO parameters.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05801-3
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The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05800-4
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An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05799-8
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Effect of shear strain on the electronic and optical properties of Al-doped stanane.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05798-9
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A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H<sub>2</sub>O)<sub>3</sub>]<sup>2+</sup> by using the meta-dynamics/FMO3 approach.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05794-z
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Strain-induced effects on the optoelectronic properties of ZrSe<sub>2</sub>/HfSe<sub>2</sub> heterostructures.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05793-0
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The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M<sub>2</sub>X<sub>4</sub><sup>+</sup> (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05792-1
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A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs).
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05783-2
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