Articles with public access mandates - Ángel Morales-GarcíaLearn more
Not available anywhere: 18
MXenes: New Horizons in Catalysis
Á Morales-García, F Calle-Vallejo, F Illas
ACS Catalysis 10, 13487–13503, 2020
Mandates: European Commission, Government of Spain
Interaction of First Row Transition Metals with M2C (M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) MXenes: A Quest for Single-Atom Catalysts
H Oschinski, Á Morales-García, F Illas
The Journal of Physical Chemistry C 125, 2477-2484, 2021
Mandates: European Commission, Government of Spain
Surfaces and Morphologies of Covellite (CuS) Nanoparticles by means of ab initio Atomistic Thermodynamics
Á Morales-García, H Junjie, A Lenito-Soares, HA Duarte
CrystEngComm 19, 3078-3084, 2017
Mandates: Government of Spain
Concepts, models and methods in computational heterogeneous catalysis illustrated through CO2 conversion
Á Morales-García, F Viñes, J R. B. Gomes, F Illas
WIREs Computational Molecular Science 11 (4), e1530, 2021
Mandates: Fundação para a Ciência e a Tecnologia, Portugal, European Commission …
Two-dimensional silicon carbide structure under uniaxial strains, electronic and bonding analysis
S Belarouci, T Ouahrani, N Benabdallah, Á Morales-García, I Besabas
Computational Materials Science 151, 288-295, 2018
Mandates: Government of Spain
Structural Phase Transitions on AgCuS Stromeyerite Mineral under Compression
D Santamaria-Perez, A Morales-Garcia, D Martinez-Garcia, ...
Inorganic chemistry 52, 355-361, 2012
Mandates: Government of Spain
Computer simulations in 3C-SiC under hydrostatic and non-hydrostatic stresses
HZ Guedda, T Ouahrani, A Morales-Garcia, R Franco, MA Salvadó, ...
Physical Chemistry Chemical Physics 18, 8132-8139, 2016
Mandates: Government of Spain
Two-dimensional crystal CuS—electronic and structural properties
AL Soares Jr, EC Dos Santos, A Morales-García, T Heine, HA De Abreu, ...
2D Materials 4 (1), 015041, 2017
Mandates: German Research Foundation
Tuning the electronic properties of monolayer and bilayer transition metal dichalcogenide compounds under direct out-of-plane compression
A Morales-García, E del Corro, M Kalbac, F Otakar
Physical Chemistry Chemical Physics 19, 13333-13340, 2017
Mandates: Government of Spain
Efficient preparation of TiO2 nanoparticle models using interatomic potentials
A Macià Escatllar, Á Morales-García, F Illas, ST Bromley
The Journal of Chemical Physics 150, 214305, 2019
Mandates: Government of Spain
Low-dimensional HfS2 as SO2 adsorbent and gas sensor: Effect of water and sulfur vacancies
A Bouheddadj, T Ouahrani, GW Kannhounon, B Reda, S Bedrane, ...
Physical Chemistry Chemical Physics 23, 23655-23666, 2021
Mandates: Government of Spain
Assigning XPS features in B,N-doped graphene: Input from ab initio quantum chemical calculations
R Costa, Á Morales-García, M Figueras, F Illas
Physical Chemistry Chemical Physics 23, 1558-1665, 2021
Mandates: European Commission, Government of Spain
Preparation, Crystal Structure, and Magnetotransport Properties of the New CdCu3Mn4O12 Perovskite: A Comparison with Density Functional Theory Calculations
J Sanchez-Benitez, P Kayser, A Morales-Garcia, MJ Martínez-Lope, ...
The Journal of Physical Chemistry C 118 (18), 9652-9658, 2014
Mandates: Government of Spain
Bulk (in)stability as a possible source of surface reconstruction
M Figueras, A Jurado, Á Morales-García, F Viñes, F Illas
Physical Chemistry Chemical Physics 22, 19249-19253, 2020
Mandates: European Commission, Government of Spain
Quantum-mecahical simulations of pressure effects on MgIn2S4 polymorphs
S Balaroucci, T Ouahrani, N Benabdallah, Á Morales-García, R Franco
Phase Transitions 91, 759-771, 2018
Mandates: Government of Spain
Exploring the stability and reactivity of Ni₂P and Mo₂C catalysts using ab initio atomistic thermodynamics and Conceptual DFT approaches
A Morales-García, J He, P Lyu, P Nachtigall
Biomass Conversion and Biorefinery 7, 377-383, 2017
Mandates: Government of Spain
Comprehensive analysis of the influence of dispersion on group-14 rutile-type solids
Á Morales-García, F Illas
Physical Review Materials 4, 073601, 2020
Mandates: European Commission, Government of Spain
Combining experiments and computations to understand the intercalation potential and redox mechanism for A2Ti2O3 (A=Na, Li)
A Morales-García, MEA Dompablo, AG Rousse, P Senguttuvan, ...
MRS Online Proceedings Library 1740, 2015
Mandates: Government of Spain
Available somewhere: 63
DFT+ U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs
ME Arroyo-de Dompablo, A Morales-García, M Taravillo
The Journal of Chemical Physics 135 (5), 054503, 2011
Mandates: Government of Spain
An Empirical, Yet Practical Way to Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations
Á Morales-García, R Valero, F Illas
The Journal of Physical Chemistry C 121, 18862–18866, 2017
Mandates: European Commission, Government of Spain
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