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النتائج لكل صفحة: 10
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Collection : Hal-Cea (Commissariat A L'energie Atomique Et Aux Energies Alternatives)
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Academic Journal

DFT-based polarizable ion models for molten rare-earth chlorides: From Lanthanum to Europium

Subjects: [PHYS.PHYS.PHYS-ATOM-PH]Physics [physics]/Physics [physics]/Atomic Physics [physics.atom-ph]; [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]

  • Source: ISSN: 1520-6106.

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Academic Journal

New insights into the reactivity of the triscyclopentadienyl monothiolate uranium(IV) complexes: CS2 and CO2 insertion and redox properties. A DFT theoretical approach

Subjects: DFT; Thiolate uranium(IV) complexes; CO2 and CS2 activation

  • Source: ISSN: 0022-328X.

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Conference

A Combination of DFT and Spectroscopy Solves Photocatalytic Mechanisms: the Case of N-O bonds

Subjects: [CHIM]Chemical Sciences; [CHIM.CATA]Chemical Sciences/Catalysis; [CHIM.ORGA]Chemical Sciences/Organic chemistryParis; France

  • Source: DFT 2024 ; https://hal.science/hal-04689021 ; DFT 2024, Aug 2024, Paris, France

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Conference

Synthesis and characterization of a hexanuclear plutonium(IV) in acetate solution from EXAFS and DFT

Subjects: Nanomaterial; clusters; actinideParis; France

  • Source: JCC 2021 - Journées de chimie de coordination ; https://cea.hal.science/cea-04742982 ; JCC 2021 - Journées de chimie de coordination, Sep 2021, Paris, France

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Academic Journal

Experiments and DFT Computations Combine to Decipher Fe-Catalyzed Amidine Synthesis through Nitrene Transfer and Nitrile Insertion

Subjects: multicomponent reaction; amidine synthesis; nitrene transfer

  • Source: ISSN: 2155-5435.

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Conference

Atomic scale calculations of thermophysical properties of molten salt reactor fuel via DFT and PIM MD simulations: inclusion of Americium.

Subjects: [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Santiago de Compostela; Spain

  • Source: EUCHEMSIL ; https://cea.hal.science/cea-04911651 ; EUCHEMSIL, Apr 2024, Santiago de Compostela, Spain

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Conference

Atomic scale calculation of thermophysical properties of molten salt reactor fuel via DFT and PIM MD simulations: inclusion of Americium

Subjects: [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]Lille; France

  • Source: Journée des Actinides ; https://cea.hal.science/cea-04911652 ; Journée des Actinides, Apr 2024, Lille, France

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Academic Journal

Incorporating solvent effects in DFT: insights from cation exchange in faujasites

Subjects: [CHIM]Chemical Sciences; [CHIM.RADIO]Chemical Sciences/Radiochemistry; [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

  • Source: ISSN: 1463-9076.

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Academic Journal

Analysis of Gaussian Phase Noise Effects in DFT-s-OFDM systems for sub-THz Transmissions

Subjects: [SPI.SIGNAL]Engineering Sciences [physics]/Signal and Image processing

  • Source: ISSN: 1687-1472.

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Report

Magnetic oxides by high-throughput DFT ; Oxydes magnétiques par DFT à haut rendement

Subjects: High-throughput calculations; AiiDA; [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]

  • Source: https://hal.science/hal-04968107 ; Université de Tours (UT), Tours, FRA; CEA - Commissariat à l'énergie atomique et aux énergies alternatives. 2024.

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