المؤلفون: Raul Morales-Salvador (11326898), José D. Gouveia (8917373), Ángel Morales-García (1674961), Francesc Viñes (1276491), José R. B. Gomes (1955755), Francesc Illas (1288131)

مصطلحات موضوعية: Medicine, Biotechnology, Ecology, Computational Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, posterior catalyst regeneration, multiscale modeling approach, density functional theory, coupling calculations carried, mxenes effectively working, extremely facile co, 2 , x mxenes, step catalysts, pristine nature, high temperatures, dimensional pristine, co leaves, carbon monoxide, carbon dioxide, carbon capture, atomic oxygen

Relation: https://figshare.com/articles/journal_contribution/Carbon_Capture_and_Usage_by_MXenes/16434674

الاتاحة: https://doi.org/10.1021/acscatal.1c02663.s001

المؤلفون: Martí López (9111166), Ángel Morales-García (1674961), Francesc Viñes (1276491), Francesc Illas (1288131)

مصطلحات موضوعية: Biophysics, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, phase diagrams derived, high energy barriers, fast enough processes, approaches necessarily lead, almost negligible barriers, promising hydrogenation catalysts, molecular adsorption energies, based hydrogenation catalysts, given h coverage, first step toward, surface metal atoms, molecular hydrogen adsorption, ab initio thermodynamics, 2 , adsorbed atomic hydrogen, molecular hydrogen, hydrogenation reactions, given configuration, first provide, surface site, work serves, study shows, second provides, rational design

Relation: https://figshare.com/articles/journal_contribution/Thermodynamics_and_Kinetics_of_Molecular_Hydrogen_Adsorption_and_Dissociation_on_MXenes_Relevance_to_Heterogeneously_Catalyzed_Hydrogenation_Reactions/16768931

الاتاحة: https://doi.org/10.1021/acscatal.1c03150.s001

المؤلفون: Valentin Diez-Cabanes (5953868), Ángel Morales-García (1674961), Francesc Illas (1288131), Mariachiara Pastore (1288176)

مصطلحات موضوعية: Biophysics, Medicine, Molecular Biology, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, photoactive efficiency, GW Approaches Tungsten trioxide, Photoactive Tungsten Oxide Nanopart., TiO 2, nanoscale, size regime, Density Functional Theory, DFT, visible-light harvesting, 1680 atoms, Electronic Properties, morphologie, WO 3 NPs, photoactive WO 3 nanostructures, Different phases, photocatalytic purposes, GW methodology

Relation: https://figshare.com/articles/journal_contribution/Understanding_the_Structural_and_Electronic_Properties_of_Photoactive_Tungsten_Oxide_Nanoparticles_from_Density_Functional_Theory_and_i_GW_i_Approaches/14562095

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00293.s001

المؤلفون: Adrián Andrada-Chacón (9100284), Ángel Morales-García (1674961), Miguel A. Salvadó (2424286), Pilar Pertierra (2424292), Ruth Franco (9993097), Gastón Garbarino (9993100), Mercedes Taravillo (2501251), José A. Barreda-Argüeso (9993103), Jesús González (1742209), Valentín García Baonza (9993106), J. Manuel Recio (4715628), Javier Sánchez-Benítez (1483651)

مصطلحات موضوعية: Biophysics, Medicine, Molecular Biology, Space Science, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, WS 2, band gap, transition metal dichalcogenides, diamond anvil cell, vibrational anisotropies, ambient conditions, interlayer direction, VIS, bulk 1 T-HfSe 2 exhibits, MoS 2, pressure changes, TMD material, synchrotron X-ray, Hafnium Diselenide, 1 T-HfSe 2, DFT, chalcogenide p-type, 1 T-HfSe 2 polytype, Pressure-Driven Metallization, metal d-type orbitals, DAC, pressure coefficient, bulk modulus B 0

Relation: https://figshare.com/articles/journal_contribution/Pressure-Driven_Metallization_in_Hafnium_Diselenide/13584712

الاتاحة: https://doi.org/10.1021/acs.inorgchem.0c03223.s001

المؤلفون: Hedda Oschinski (8293746), Ángel Morales-García (1674961), Francesc Illas (1288131)

مصطلحات موضوعية: Biophysics, Physiology, Biotechnology, Evolutionary Biology, Ecology, Hematology, Computational Biology, Chemical Sciences not elsewhere classified, First Row Transition Metals, SAC, M 2 C stoichiometry, MXene, metal atoms, substrate, M 2 C, surface

Relation: https://figshare.com/articles/journal_contribution/Interaction_of_First_Row_Transition_Metals_with_M_sub_2_sub_C_M_Ti_Zr_Hf_V_Nb_Ta_Cr_Mo_and_W_MXenes_A_Quest_for_Single-Atom_Catalysts/13645866

الاتاحة: https://doi.org/10.1021/acs.jpcc.0c10877.s001

المؤلفون: Valentin Diez-Cabanes (5953868), Ángel Morales-García (1674961), Francesc Illas (1288131), Mariachiara Pastore (1288176)

مصطلحات موضوعية: Biophysics, Evolutionary Biology, Ecology, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, transition metal oxides, setting important rules, efficient multicomponent devices, deep fundamental knowledge, best photocatalytic performance, based devices exhibit, art theoretical methods, workhorse materials employed, 3 , 2 , employed state, semiconducting heterojunction, results demonstrated, proper choice, optoelectronic properties, nanostructures offer, nanostructures involved, interfacial energetics, huge versatility, extremely difficult, bulk counterparts, approach requires

Relation: https://figshare.com/articles/journal_contribution/Tuning_the_Interfacial_Energetics_in_WO_sub_3_sub_WO_sub_3_sub_and_WO_sub_3_sub_TiO_sub_2_sub_Heterojunctions_by_Nanostructure_Morphological_Engineering/17050282

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c03227.s001