يعرض 1 - 20 نتائج من 1,470 نتيجة بحث عن '"Vallet, Valérie"', وقت الاستعلام: 0.61s تنقيح النتائج
  1. 1
    Report
    Is the protactinium(V) mono-oxo bond weaker than what we thought?

    المؤلفون: Shaaban, Tamara, Oher, Hanna, Aupiais, Jean, Champion, Julie, Gomes, André Severo Pereira, Naour, Claire Le, Maloubier, Melody, Réal, Florent, Renault, Eric, Rocquefelte, Xavier, Siberchicot, Bruno, Vallet, Valérie, Maurice, Rémi

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2409.01338

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  2. 2
    Report
    Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages

    المؤلفون: Focke, Kevin, De Santis, Matteo, Wolter, Mario, B, Jessica A. Martinez, Vallet, Valérie, Gomes, André Severo Pereira, Olejniczak, Małgorzata, Jacob, Christoph R.

    المصدر: J. Chem. Phys. 160, 162503 (2024)

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2401.17925

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  3. 3
    Report
    Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding

    المؤلفون: B., Jessica A. Martinez, De Santis, Matteo, Pavanello, Michele, Vallet, Valérie, Gomes, André Severo Pereira

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2401.14548

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  4. 4
    Report
    Excited states of polonium(IV): Electron correlation and spin-orbit coupling in the Po^{4+} free ion and in the bare and solvated [PoCl5]^- and [PoCl6]^{2-} complexes

    المؤلفون: Zhutova, Nadiya, Réal, Florent, Renault, Eric, Vallet, Valérie, Maurice, Rémi

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2307.06773

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  5. 5
    Report
    Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations

    المؤلفون: Oher, Hanna, Delafoulhouze, Jeremy, Renault, Eric, Vallet, Valérie, Maurice, Rémi

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2301.08515

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  6. 6
    Report
    Geometries, interaction energies and bonding in [Po(H$_2$O)$_n$]$^{4+}$ and [PoCl$_n$]$^{4-n}$ complexes

    المؤلفون: Zhutova, Nadiya, Réal, Florent, Vallet, Valérie, Maurice, Rémi

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2208.13570

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  7. 7
    Report
    Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques

    المؤلفون: De Santis, Matteo, Sorbelli, Diego, Vallet, Valerie, Gomes, Andre' Severo Pereira, Storchi, Loriano, Belpassi, Leonardo

    المصدر: J. Chem. Theory Comput. 2022, 18, 10, 5992-6009

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2205.05523

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  8. 8
    Academic Journal
    Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of Ce(H2O)n3+ using statistical methods and quantum chemistry calculations.

    المؤلفون: Raposo-Hernández, Gema, Pappalardo, Rafael R., Réal, Florent, Vallet, Valérie, Sánchez Marcos, Enrique

    المصدر: Journal of Chemical Physics; 10/14/2024, Vol. 161 Issue 14, p1-9, 9p

    مصطلحات موضوعية: MACHINE learning, MOLECULAR structure, ELECTRONIC spectra, STATISTICAL learning, WIGNER distribution


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  9. 9
    Report
    Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model

    المؤلفون: Failali, Abdelmounaim, Acher, Eléonor, Guillaumont, Dominique, Vallet, Valérie, Réal, Florent

    المصدر: Journal of Molecular Liquids, 2022, 363, 119797

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2112.06970

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  10. 10
    Report
    Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches

    المؤلفون: De Santis, Matteo, Vallet, Valérie, Gomes, André Severo Pereira

    المصدر: Front. Chem., 28 February 2022

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2111.13947

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  11. 11
    Report
    NaCl salts in finite aqueous environments at the fine particle marine aerosol scale

    المؤلفون: Vallet, Valérie, Coles, Jonathan, Réal, Florent, Houriez, Céline, Masella, Michel

    المصدر: ACS Earth Space Chem. 2022, XXXX, XXX

    مصطلحات موضوعية: Physics - Chemical Physics, Physics - Fluid Dynamics

    URL الوصول: http://arxiv.org/abs/2109.15265

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  12. 12
    Report
    Reactivity of Ru oxides with air radiolysis products investigated by theoretical calculations

    المؤلفون: Miradji, Faoulat, Souvi, Sidi M. O., Cantrel, Laurent, Louis, Florent, Vallet, Valérie

    المصدر: Journal of Nuclear Materials, 558, 153395 (2021)

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2107.02631

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  13. 13
    Conference
    Synthèse et caractérisation d’espèces d'actinides polynucléaires (IV)

    المؤلفون: Munoz, Maeva, Tamain, Christelle, Virot, Matthieu, Guillaumont, Dominique, Vallet, Valérie

    المساهمون: Laboratory of Interactions Ligand-Actinide (LILA), Département de recherche sur les procédés pour la mine et le recyclage du combustible (DMRC), Institut des Sciences et technologies pour une Economie Circulaire des énergies bas carbone (ISEC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut des Sciences et technologies pour une Economie Circulaire des énergies bas carbone (ISEC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Sonochimie dans les Fluides Complexes (LSFC), Institut de Chimie Séparative de Marcoule (ICSM - UMR 5257), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)

    المصدر: Journées R3C ; https://cea.hal.science/cea-04736412 ; Journées R3C, Jun 2024, Nimes, France

    مصطلحات موضوعية: [CHIM.INOR]Chemical Sciences/Inorganic chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, [CHIM.CRIS]Chemical Sciences/Cristallography

    جغرافية الموضوع: Nimes, France

    الاتاحة: https://cea.hal.science/cea-04736412
    https://cea.hal.science/cea-04736412v1/document
    https://cea.hal.science/cea-04736412v1/file/abstract%20Munoz%20Maeva%20R3C%202024.pdf

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  14. 14
    Report
    Conformational Landscape of Oxygen-Containing Naphthalene Derivatives

    المؤلفون: Goubet, Manuel, Martin-Drumel, Marie-Aline, Réal, Florent, Vallet, Valérie, Pirali, Olivier

    المصدر: The Journal of Physical Chemistry A 124, 4484-4495 (2020)

    مصطلحات موضوعية: Physics - Chemical Physics, Physics - Atomic and Molecular Clusters

    URL الوصول: http://arxiv.org/abs/2005.09538

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  15. 15
    Academic Journal
    Towards a Realistic Theoretical Electronic Spectra of Metal Aqua Ions in Solution: The Case of Ce(H 2 O) n 3+ Using Statistical Methods and Quantum ChemistryCalculation

    المؤلفون: Raposo-Hernández, Gema, Pappalardo, Rafael, Réal, Florent, Vallet, Valérie, Sánchez Marcos, Enrique

    المساهمون: Quimica Fisica, Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS), Physico-Chimie Moléculaire Théorique (PCMT), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), ANR-16-IDEX-0004,ULNE,ULNE(2016)

    المصدر: ISSN: 0021-9606.

    مصطلحات موضوعية: numbers: Valid appear here Ce 3+ hydrate classical interaction potentials MD NEVPT2 electronic transitions statistical average of transitions line broadening procedures, numbers: Valid appear here Ce 3+ hydrate, classical interaction potentials, MD, NEVPT2, electronic transitions, statistical average of transitions, line broadening procedures, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]

    الاتاحة: https://hal.science/hal-04723040
    https://hal.science/hal-04723040v1/document
    https://hal.science/hal-04723040v1/file/CeUV-Lille.pdf
    https://doi.org/10.1063/5.0228155

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  16. 16
    Academic Journal
    Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations

    المؤلفون: Shaaban, Tamara, Réal, Florent, Maurice, Rémi, Vallet, Valérie

    المساهمون: Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), French Ministry of Higher Education and Research, region Hauts de France council and European Regional Development Fund (ERDF) project CPER CLIMIBIO, WaveTech, French national supercomputing facilities (grants DARI A0130801859, A0110801859), ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), ANR-21-CE29-0027,CHESS,Chimie, spectroscopie et spéciation du protactinium(2021), ANR-16-IDEX-0004,ULNE,ULNE(2016)

    المصدر: ISSN: 0947-6539.

    مصطلحات موضوعية: Protactinium, Quantum Chemistry, Solvation, Bond analysis, Coordination Chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, [CHIM.RADIO]Chemical Sciences/Radiochemistry

    Relation: info:eu-repo/semantics/altIdentifier/pmid/38240195; hal-04329412; https://hal.science/hal-04329412; https://hal.science/hal-04329412/document; https://hal.science/hal-04329412/file/ms-arxiv-Pa5p-PaO-cmplx.pdf; CHEMRXIV: chemrxiv-2023-zl9tn-v4; PUBMED: 38240195

    الاتاحة: https://hal.science/hal-04329412
    https://hal.science/hal-04329412/document
    https://hal.science/hal-04329412/file/ms-arxiv-Pa5p-PaO-cmplx.pdf
    https://doi.org/10.1002/chem.202304068

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  17. 17
    Academic Journal
    Experimental and Theoretical Study of the Reaction of F 2 with Thiirane

    المؤلفون: Bedjanian, Yuri, Roose, Antoine, Vallet, Valérie, Romanias, Manolis

    المساهمون: Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Institut des Sciences de l'Ingénierie et des Systèmes - CNRS Ingénierie (INSIS - CNRS), Centre for Energy and Environment (CERI EE - IMT Nord Europe), Ecole nationale supérieure Mines-Télécom Lille Douai (IMT Nord Europe), Institut Mines-Télécom Paris (IMT)-Institut Mines-Télécom Paris (IMT), Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), CPER ECRIN project, ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), ANR-10-LABX-0100,VOLTAIRE,Geofluids and Volatil elements – Earth, Atmosphere, Interfaces – Resources and Environment(2010)

    المصدر: ISSN: 1420-3049 ; Molecules ; https://hal.science/hal-04667172 ; Molecules, 2024, 29 (15), pp.3636. ⟨10.3390/molecules29153636⟩.

    مصطلحات موضوعية: fluorine, C$_2$H$_4$S, gas-phase kinetics, rate constant, Boltzmann population, enthalpy, ACM: C.: Computer Systems Organization, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

    الاتاحة: https://hal.science/hal-04667172
    https://hal.science/hal-04667172v1/document
    https://hal.science/hal-04667172v1/file/Bedjanian%20et%20al.%20-%202024%20-%20Experimental%20and%20Theoretical%20Study%20of%20the%20Reaction.pdf
    https://doi.org/10.3390/molecules29153636

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  18. 18
    Report
    Investigating solvent effects on the magnetic properties of molybdate ions (MoO$_{4}^{2-}$) with relativistic embedding

    المؤلفون: Halbert, Loïc, Olejniczak, Małgorzata, Vallet, Valérie, Gomes, André Severo Pereira

    المصدر: International Journal of Quantum Chemistry, e26207 (2020)

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/1912.06192

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  19. 19
    Report
    Investigation of the luminescence of $\mathrm{[UO_2X_4]^{2-}}$ (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations

    المؤلفون: Oher, Hanna, Réal, Florent, Vercouter, Thomas, Vallet, Valérie

    المصدر: Inorganic Chemistry, 59, 5896-5906 (2020)

    مصطلحات موضوعية: Physics - Chemical Physics, Physics - Atomic and Molecular Clusters

    URL الوصول: http://arxiv.org/abs/1912.05408

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  20. 20
    Report
    Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation automated engine

    المؤلفون: Acher, Eléonor, Masella, Michel, Vallet, Valérie, Réal, Florent

    المصدر: Physical Chemistry Chemical Physics, 22, 2343-2350 (2020)

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/1907.07906

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