المؤلفون: Jérémie Zaffran, Minyang Jiao, Raphaël Wischert, Stéphane Streiff, Sébastien Paul

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, small molecular fragment, single thermodynamic descriptor, single adsorbate relaxation, second one including, density functional theory, accelerated computational design, main reaction products, first one involving, complex ml techniques, heavy dft computations, solid catalyst surface, several descriptors related, based supported catalysts, solid catalysts, several species, model reaction, ml ), first interest, various surfaces, various fields, tremendous gain, transition state, strategy relies, still relevant

Relation: https://figshare.com/articles/journal_contribution/Upgrading_the_Density_Functional_Theory_with_Machine_Learning_for_the_Fast_Prediction_of_Polyaromatic_Reactivity_at_Bimetallic_Catalysts/25400327

الاتاحة: https://doi.org/10.1021/acs.jpcc.4c00461.s001

المؤلفون: Muhammad Akif Ramzan, Raphaël Wischert, Stephan N. Steinmann, Carine Michel

المصدر: The Journal of Physical Chemistry Letters. 14:4241-4246

مصطلحات موضوعية: General Materials Science, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::23be5f6963fd1d1212ee2ad25ef0209a
https://doi.org/10.1021/acs.jpclett.3c00313

المؤلفون: Gongming Peng (1725874), Anaelle Humblot (11786122), Raphael Wischert (1716424), Karine De Oliveira Vigier (1713160), Fan Jiang (144211), Marc Pera-Titus (1484749), François Jérôme (1713151)

مصطلحات موضوعية: Biochemistry, Biotechnology, Sociology, Immunology, Infectious Diseases, Information Systems not elsewhere classified, withdrawing groups ), determining transition state, functionalized aniline derivatives, various nonactivated alkenes, nonactivated alkenes, activated alkenes, work opens, two cheap, triflate anion, thus assisting, selective acid, requires one, practical point, mostly restricted, low reactivity, longstanding goal, important precursors, hydroamination selectivity, high selectivity, high interest, economical fashion, computational investigation, combined experimental, catalytic access

Relation: https://figshare.com/articles/journal_contribution/Selective_Acid-Catalyzed_Hydroarylation_of_Nonactivated_Alkenes_with_Aniline_Assisted_by_Hexafluoroisopropanol/17118553

الاتاحة: https://doi.org/10.1021/acs.joc.1c02197.s001

المؤلفون: Dominique Massiot, Pierre Florian, Raphaël Wischert, Christophe Copéret, Philippe Sautet

المساهمون: Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Conditions Extrêmes et Matériaux : Haute Température et Irradiation (CEMHTI), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université d'Orléans (UO), Fédération RMN du Solide à Hauts Champs (FRMN-SHC), Université d'Orléans (UO)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

المصدر: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2014, 118, pp.15292-15299. ⟨10.1021/jp503277m⟩
Journal of Physical Chemistry C, 2014, 118, pp.15292-15299. ⟨10.1021/jp503277m⟩

مصطلحات موضوعية: Surface (mathematics), Coupling constant, Nuclear magnetic resonance spectroscopy, [CHIM.MATE]Chemical Sciences/Material chemistry, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, γ alumina, Hydroxylation, Crystallography, chemistry.chemical_compound, General Energy, medicine.anatomical_structure, chemistry, Computational chemistry, medicine, Periodic boundary conditions, Physical and Theoretical Chemistry, Nucleus, ComputingMilieux_MISCELLANEOUS

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3bd8e2101e51907499c709078e52969e
https://hal.archives-ouvertes.fr/hal-01085221