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  • 1-10 of  36 نتائج ل ""Chemical Sciences""

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Collection : Universite Toulouse Iii - Paul Sabatier Subject : chemical engineering Subject : chemical physics Subject : molecular dynamics Subject : protein structure Subject : wavefunction methods فلترة بواسطة : كلمات مفتاحية
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Academic Journal

Disclosing the Interfacial Electrolyte Structure of Na-Insertion Electrode Materials: Origins of the Desolvation Phenomenon

Subjects: Desolvation; Na-insertion electrode; Na-ion battery

  • Source: ISSN: 1944-8244.

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Academic Journal

Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

Subjects: Carbon formation; Molecular dynamics; Carbon characterization

  • Source: ISSN: 2667-0569 ; Carbon Trends ; https://hal.science/hal-04343948 ; Carbon Trends, 2023, 11, pp.100268. ⟨10.1016/j.cartre.2023.100268⟩ ;

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Academic Journal

Stability and structure of platinum sulfide complexes in hydrothermal fluids

Subjects: Platinum sulfide complexes; Hydrothermal fluid; Solubility

  • Source: ISSN: 0016-7037.

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Academic Journal

Probing the Electrode–Electrolyte Interface of a Model K-Ion Battery Electrode─The Origin of Rate Capability Discrepancy between Aqueous and Non-Aqueous Electrolytes

Subjects: K-ion battery; Interface characterization; EQCM

  • Source: ISSN: 1944-8244.

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Academic Journal

Role of Surface Effects in the Vibrational Density of States and the Vibrational Entropy in Spin Crossover Nanomaterials: A Molecular Dynamics Investigation

Subjects: Spin crossover; Molecular dynamics; Vibrational entropy

  • Source: ISSN: 2312-7481 ; Magnetochemistry ; https://hal.science/hal-03179059 ; Magnetochemistry, 2021, 7 (2), pp.27. ⟨10.3390/magnetochemistry7020027⟩.

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Academic Journal

Diversity of Hydrogen Bond Network and Its Impact on NMR Parameters of Amylose B Polymorph. A Study Using Molecular Dynamics and DFT Calculations Within Periodic Boundary Conditions

Subjects: Starch; Amylose; DFT

  • Source: ISSN: 1520-6106.

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Academic Journal

Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces

Subjects: Carbon based materials; Molecular dynamics; Ionic liquids

  • Source: ISSN: 0021-9606.

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Academic Journal

Using Pop-Culture to Engage Students in the Classroom

Subjects: General Public; Chemical Engineering; Collaborative/Cooperative Learning

  • Source: ISSN: 0021-9584 ; Journal of Chemical Education ; https://hal.science/hal-03125040 ; Journal of Chemical Education, 2021, 98 (3),

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Academic Journal

Anharmonic infrared spectra of thermally excited pyrene (C16H10): A combined view of DFT-based GVPT2 with AnharmonicCaOs, and approximate DFT molecular dynamics with demonNano

Subjects: Anharmonic Infrared Spectroscopy; Polycyclic Aromatic Hydrocarbons; Quantum Chemistry

  • Source: ISSN: 0022-2852.

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Academic Journal

Using the 'red bottle' experiment for the visualization and the fast characterization of gas-liquid mass transfer

Subjects: Upper-Division Undergraduate; Demonstrations; Chemical Engineering

  • Source: ISSN: 0021-9584 ; Journal of Chemical Education ; https://hal.science/hal-02147282 ; Journal of Chemical Education, 2019, 96 (5),

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  • 1-10 of  36 نتائج ل ""Chemical Sciences""