Trabajos de Angel Morales-Garcia

Chemistry


  Listando 33 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes Garcia-Romeral, Nestor; Keyhanian, Masoomeh; Morales-Garcia, Angel; Illas, Francesc NANOSCALE ADVANCES 2516-0230 (2021) DOI / 10.1039/d0na01033b Gold DOAJ
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Article Properties of Single Oxygen Vacancies on a Realistic (TiO2)(84) Nanoparticle: A Challenge for Density Functionals Morales-Garcia, Angel; Lamiel-Garcia, Oriol; Valero, Rosendo; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2018) DOI / 10.1021/acs.jpcc.7b11269
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Article MXenes: New Horizons in Catalysis Morales-Garcia, Angel; Calle-Vallejo, Federico; Illas, Francesc ACS CATALYSIS 2155-5435 (2020) DOI / 10.1021/acscatal.0c03106
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Article Identifying the Atomic Layer Stacking of Mo2C MXene by Probe Molecule Adsorption Jurado, Anabel; Morales-Garcia, Angel; Vines, Francesc; Ilas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C (2021) DOI / 10.1021/acs.jpcc.1c07577
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Review Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion Morales-Garcia, Angel; Vines, Francesc; Gomes, Jose R. B.; Illas, Francesc WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 1759-0876 (2021) DOI / 10.1002/wcms.1530
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Article Assigning XPS features in B,N-doped graphene: input from ab initio quantum chemical calculations Costa, Ramon; Morales-Garcia, Angel; Figueras, Marc; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2021) DOI / 10.1039/d0cp05361a
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Article Understanding the nature and location of hydroxyl groups on hydrated titania nanoparticles Mino, Lorenzo; Morales-Garcia, Angel; Bromley, Stefan T.; Illas, Francesc NANOSCALE 2040-3364 (2021) DOI / 10.1039/d1nr00610j
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Article Electronic Properties of Realistic Anatase TiO2 Nanoparticles from G(0)W(0) Calculations on a Gaussian and Plane Waves Scheme Morales-Garcia, Angel; Valero, Rosendo; Illas, Francesc JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2019) DOI / 10.1021/acs.jctc.9b00516 Green accepted
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Article Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effects Jurado, Anabel; Ibarra, Kevin; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc CHEMPHYSCHEM 1439-4235 (2021) DOI / 10.1002/cphc.202100600 Hybrid
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Article Pressure-induced chemistry for the 2D to 3D transformation of zeolites Mazur, Michal; Arevalo-Lopez, Angel M.; Wheatley, Paul S.; Bignami, Giulia P. M.; Ashbrook, Sharon E.; Morales-Garcia, Angel; Nachtigall, Petr; Attfield, J. Paul; Cejka, Jiri; Morris, Russell E. JOURNAL OF MATERIALS CHEMISTRY A 2050-7488 (2018) DOI / 10.1039/c7ta09248b Green accepted, Green submitted
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Article Carbon Capture and Usage by MXenes Morales-Salvador, Raul; Gouveia, Jose D.; Morales-Garcia, Angel; Vines, Francesc; Gomes, Jose R. B.; Illas, Francesc ACS CATALYSIS 2155-5435 (2021) DOI / 10.1021/acscatal.1c02663
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Article Thermodynamics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogenation Reactions Lopez, Marti; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc ACS CATALYSIS 2155-5435 (2021) DOI / 10.1021/acscatal.1c03150
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Article On the use of DFT plus U to describe the electronic structure of TiO2 nanoparticles: (TiO2)(35) as a case study Morales-Garcia, Angel; Rhatigan, Stephen; Nolan, Michael; Illas, Francesc JOURNAL OF CHEMICAL PHYSICS 0021-9606 (2020) DOI / 10.1063/5.0012271 Green submitted
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Article Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation Morales-Salvador, Raul; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp02746c Green submitted, Green accepted
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Article Low-dimensional HfS2 as SO2 adsorbent and gas sensor: effect of water and sulfur vacancies Bouheddadj, Amina; Ouahrani, Tarik; Kanhounnon, Wilfried G.; Reda, Boufatah M.; Bedrane, Sumeya; Badawi, Michael; Morales-Garcia, Angel PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2021) DOI / 10.1039/d1cp04069c
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Article Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles Morales-Garcia, Angel; Macia Escatllar, Antoni; Illas, Francesc; Bromley, Stefan T. NANOSCALE 2040-3364 (2019) DOI / 10.1039/c9nr00812h Green accepted
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Article Interaction of First Row Transition Metals with M2C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) MXenes: A Quest for Single-Atom Catalysts Oschinski, Hedda; Morales-Garcia, Angel; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2021) DOI / 10.1021/acs.jpcc.0c10877
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Article Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches Diez-Cabanes, Valentin; Morales-Garcia, Angel; Illas, Francesc; Pastore, Mariachiara JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2021) DOI / 10.1021/acs.jctc.1c00293 Green submitted
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Article Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis Valero, Rosendo; Morales-Garcia, Angel; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/c9cp05526f Green accepted
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Article Morphology of TiO2 Nanoparticles as a Fingerprint for the Transient Absorption Spectra: Implications for Photocatalysis Morales-Garcia, Angel; Valero, Rosendo; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2020) DOI / 10.1021/acs.jpcc.0c02946 Green accepted
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Article Thickness biased capture of CO2 on carbide MXenes Morales-Garcia, Angel; Mayans-Llorach, Marc; Vines, Francesc; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp04833b Green accepted
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Article MXenes as promising catalysts for water dissociation Gouveia, Jose D.; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc; Gomes, Jose R. B. APPLIED CATALYSIS B-ENVIRONMENTAL 0926-3373 (2020) DOI / 10.1016/j.apcatb.2019.118191 Green accepted, Green published
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Article Tuning the Interfacial Energetics in WO3/WO3 and WO3/TiO2 Heterojunctions by Nanostructure Morphological Engineering Diez-Cabanes, Valentin; Morales-Garcia, Aprimengel; Illas, Francesc; Pastore, Mariachiara JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021) DOI / 10.1021/acs.jpclett.1c03227
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Article Pressure-Driven Metallization in Hafnium Diselenide Andrada-Chacon, Adrian; Morales-Garcia, Angel; Salvado, Miguel A.; Pertierra, Pilar; Franco, Ruth; Garbarino, Gaston; Taravillo, Mercedes; Barreda-Argueso, Jose A.; Gonzalez, Jesus; Baonza, Valentin Garcia; Recio, J. Manuel; Sanchez-Benitez, Javier INORGANIC CHEMISTRY 0020-1669 (2021) DOI / 10.1021/acs.inorgchem.0c03223
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Article Efficient preparation of TiO2 nanoparticle models using interatomic potentials Macia Escatllar, Antoni; Morales-Garcia, Angel; Illas, Francesc; Bromley, Stefan T. JOURNAL OF CHEMICAL PHYSICS 0021-9606 (2019) DOI / 10.1063/1.5095071
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Article Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis Valero, Rosendo; Morales-Garcia, Angel; Illas, Francesc JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2018) DOI / 10.1021/acs.jctc.8b00651 Green accepted
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Article Flexibilization of Biorefineries: Tuning Lignin Hydrogenation by Hydrogen Partial Pressure Cao, Zhengwen; Xu, Yun; Lyu, Pengbo; Dierks, Michael; Morales-Garcia, Angel; Schrader, Wolfgang; Nachtigall, Petr; Schuth, Ferdi CHEMSUSCHEM 1864-5631 (2020) DOI / 10.1002/cssc.202002248 Green published, Hybrid
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Article Performance of the G(0)W(0) Method in Predicting the Electronic Gap of TiO2 Nanoparticles Morales-Garcia, Angel; Valero, Rosendo; Illas, Francesc JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2017) DOI / 10.1021/acs.jctc.7b00308 Green accepted
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Article CO2 abatement using two-dimensional MXene carbides Morales-Garcia, Angel; Fernandez-Fernandez, Adrian; Vines, Francesc; Illas, Francesc JOURNAL OF MATERIALS CHEMISTRY A 2050-7488 (2018) DOI / 10.1039/c7ta11379j Green accepted
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Article Bulk (in)stability as a possible source of surface reconstruction Figueras, Marc; Jurado, Anabel; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp03819a
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Article An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations Morales-Garcia, Angel; Valero, Rosendo; Illas, Francesc JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2017) DOI / 10.1021/acs.jpcc.7b07421 Hybrid, Green accepted
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Article Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes Gouveia, Jose D.; Morales-Garcia, Angel; Vines, Francesc; Gomes, Jose R. B.; Illas, Francesc ACS CATALYSIS 2155-5435 (2020) DOI / 10.1021/acscatal.0c00935 Green accepted, Green submitted
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Article Tuning the electronic properties of monolayer and bilayer transition metal dichalcogenide compounds under direct out-of-plane compression Morales Garcia, Angel; Del Corro, Elena; Kalbac, Martin; Frank, Otakar PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2017) DOI / 10.1039/c7cp00012j Green submitted

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