COVERs

Publication List 

(*: Corresponding Author)

2026

(109)

(108)  Ángel Morales-García, F. Viñes, F. Illas. Computational Modelling of Catalysis by MXenes. Acc. Mater. Res. 2026 ACCEPTED!

(107) S. Khobzaoui, T. Ouahrani, Ángel Morales-García, D. Errandonea. Surface Engineering and Electronegativity Effects on the Catalytic Performance of Hf2CO2 MXene: An Ab Initio Study. J. Phys. Chem. Solids 2026, 208, 113152 (Link)

(106) O. Azzi, T. Ouahrani, C. Ougherb, D. Dell'Angelo, Ángel Morales-García, M. Badawi. First-Principles Study of the Electrocatalytic Behavior of Hf4C3 MXene. J. Phys. Chem. Solids 2026, 208, 113070 (Link)

(105) Daniel Dolz, Sara Pibernat, Ángel Morales-García, F. Viñes, F. Illas. Accurate Prediction of Adosrption and Diffusion Energies of Single Metal Atoms Supported on MXenes from Machine Learning. npj 2D Mater. Appl. 2026, 10, 2 (Link) OPEN ACCESS 

2025

(104) Miguel Recio-Poo, C. H. Rotteger , F. Illas, S. T. Bromley, Ángel Morales-García*, S. G. Sayres,  A. V. Akimov, Revealing Recombination and Ultrafast Relaxation Mechanisms in Atomically Precise Titania Nanoslcusters.  J. Am. Chem. Soc. 2025, 147, 40900-40909 (Link)

(103) Néstor García Romeral, G. Di Liberto, Ángel Morales-García*, F. Viñes, F. Illas, G. Pacchioni. Functionalization-Driven Formation of TiO2/Ti2CTx Interfaces. J. Phys. Chem. C 2025, 129, 19551-19559 (Link) OPEN ACCESS

(102) Néstor García Romeral, Ángel Morales-García*, F. Viñes, F. Illas. Cutting Edge(s): Towards Realistic Modelling of MXene Flakes. Nanoscale 2025, 17, 22849-22859 (Link) OPEN ACCESS

(101) Miguel Recio-Poo, Ángel Morales-García*, S. T. Bromley Impact of Surface Hydroxylation on the Structural and Electronic Properties of 2-3.5 nm Diameter Crystalline and Amorphous Titania Nanoparticles.. J. Phys. Chem. C 2025, 129, 3299-3309 (Link)

(100) Miguel Recio-Poo, M. Shakiba , F. Illas, S. T. Bromley, A. V. Akimov, Ángel Morales-García*. Hydration Accelerated Radiative and Nonradiative Recombination in Small TiO2 Nanoclusters. J. Phys. Chem. C 2025, 129, 1806-1823 (Link)

(99) T. Ouahrani, A. E. Kučukalić, R. M. Boufatah, Ángel Morales-García, D. Errandonea. Untangling the Role of Single-Atom Substitution on the Improvement of the Hydrogen Evolution Reaction of Y2NS2 MXene in Acidic Media. Phys. Chem. Chem. Phys. 2025, 27, 2240-2253 (Link)

(98) R. Gara, Ángel Morales-García*, Y. Arfaoui, F. Illas. DFT and TDDFT Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituentes and Central Metal on Adsorption Energies. J. Comp. Chem. 2025, 46, e27526 (Link) OPEN ACCESS

(97) Néstor García Romeral, Ángel Morales-García*, F. Viñes. Effect of the Ti2CTx (Tx = O, OH, and H) Functionalization on the Formation of (TiO2)5/Ti2CTx. J. Phys. Chem. C 2025, 129, 826-836 (LInk) OPEN ACCESS

2024

(96) Ángel Morales-García, J. D. Gouveia, A. V. López, A. Comas-Vives, F. Viñes, J. R. B. Gomes, F. Illas. MXene Termination and Stacking Bias on the Reverse Water Gas Shift Reaction Catalysis. Mater. Today Cat. 2024, 7, 100076 (Link) OPEN ACCESS

(95) Néstor García Romeral, Ángel Morales-García*, F. Viñes, Ibério de P. R. Moreira, F. Illas. Correction: The Nature of the Electronic Ground State of M2C (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes. Phys. Chem. Chem. Phys. 2024, 26, 21303-21303 (Link) OPEN ACCESS

(94) Miguel Recio-Poo, Ángel Morales-García*, F. Illas, S. T. Bromley.  Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles. J. Phys. Chem. Lett. 2024, 15, 8240-8247 (LInk) OPEN ACCESS

(93) M. Keyhanian, Néstor García Romeral, Ángel Morales-García*, F, Viñes, F. Illas. First Principles Modeling on Composites Involving TiO2 clusters supported on M2C MXenes. Phys. Chem. Chem. Phys. 2024, 26,  25319-25328 (Link) OPEN ACCESS PCCP 2023 EMERGING INVESTIGATORS

(92) M. Ould-Mohamed, T. Ouahrani, R. Boufatah, Ángel Morales-García, R. Franco, M. Badawi, D. Errandonea. Janus ScYCBr2 MXene as a Promising Thermoelectric Material. ACS Applied Energy Mater. 2024, 7, 6598-6611 (Link) OPEN ACCESS  

(91) Miguel Recio-Poo, Ángel Morales-García*, F. Illas, S. T. Bromley. Tuning Electronic Levels in Photoactive Hydroxylated Titania Nanosystems: Combining the Ligand Dipole Effect and Quantum Confinement. Nanoscale 2024, 16, 8975-8985 (Link) OPEN ACCESS  

(90) Daniel Dolz, R. De Armas, P. Lozano-Reis, Ángel Morales-García, F. Viñes, R. Sayós, F. Illas. Understanding the Reverse Water Gas Shift Reaction over Mo2C MXene Catalyst: A Holistic Computational Analysis. ChemCatChem 2024, 16, e202400122 (Link) OPEN ACCESS 

(89) Néstor García Romeral, M. Keyhanian, Ángel Morales-García*, F, Viñes, F. Illas. Understanding the Chemical Bond in Semiconductor/MXene Composites: TiO2 Clusters Anchored on the Ti2C MXene Surface. Chem. Eur. J. 2024, 30, e202400255 (Link) OPEN ACCESS 

(88) R. Valero, Ángel Morales-García*, F. Illas. Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures. J. Phys. Chem. C 2024, 128, 2713-2721 (Link) OPEN ACCESS

2023

(87) Néstor García Romeral, Ángel Morales-García*, F. Viñes, Ibério de P. R. Moreira, F. Illas. The Nature of the Electronic Ground State of M2C (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes. Phys. Chem. Chem. Phys. 2023, 25, 31153-31164 (Link) OPEN ACCESS PCCP 25th ANNIVERSARY ISSUE

(86) Miquel Allès, Elena R. Remesal, F. Illas, Ángel Morales-García*. Structural and Electronic Properties of Metal/Oxide Nanostructures from First-Principles: Ru13 Supported on (TiO2)84 as a Case Study. Adv. Theory Simul. 2023, 10, 2200670 (Link) OPEN ACCESS 

(85) T. Ouahrani, R. M. Boufatah, L. Bendaoudi, Z. Bedrane, Ángel Morales-García, D. Errandonea. Theoretical Study of Electrocatalytic Properties of Low-Dimensional Freestanding PbTiO3 for Hydrogen Evolution Reactions. Phys. Chem. Chem. Phys. 2023, 25, 27457-27467 (Link) 

(84) Elena R. Remesal, Ángel Morales-García*, F. Illas. Role of N Doping on the Reduction of Titania Nanostructures. J. Phys. Chem. C 2023, 127, 20128-20136 (Link) OPEN ACCESS

(83) L. Bendaoudi, T. Ouahrani, A. Daouli, B. Rerbal, R. M. Boufatah, Ángel Morales-García, R. Franco, Z. Bedrane, M. Badawi, D. Errandonea. Electronic and Electrocatalytic Properties of PbTiO3: Unveiling the Effect of Strain and Oxygen Vacancy. Dalton Trans. 2023, 52, 11965-11980 (Link) OPEN ACCESS

(82) Néstor García Romeral, Ángel Morales-García, F. Viñes, Ibério de P. R. Moreira, F. Illas. How Does Thickness Affect Magnetic Coupling on Ti-Based MXenes. Phys. Chem. Chem. Phys. 2023, 25, 17116-17127 (Link) OPEN ACCESS

(81) Ángel Morales-García, F. Viñes, C. Sousa, F. Illas. Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models. J. Phys. Chem. Lett. 2023, 14, 3712-3720 (Link) OPEN ACCESS 

(80) T. Ouahrani, R. M. Boufatah, M. Benaissa, Ángel Morales-García, M. Badawi, D. Errandonea. Effect of intrinsic point deffects on the catalytic and electronic properties of Cu2WS4 single-layer: Ab initio calculations. Phys. Rev. Materials 2023, 7, 025403 (Link)    

(79) Miguel Recio-Poo, Ángel Morales-García*, F. Illas, S. T. Bromley. Crystal Properties Without Crystallinity? Influence of Surface Hydroxylation on the Structure and Properties of Small TiO2 Nanoparticles. Nanoscale 2023, 15, 4809-4820 (Link) OPEN ACCESS  

(78) Néstor García Romeral, Ángel Morales-García, F. Viñes, Ibério de P. R. Moreira, F. Illas. A Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene. J. Phys. Chem. C 2023, 127, 3706-3714 (Link) OPEN ACCESS

2022

(77) Ángel Morales-García, F. Viñes, F. Illas. Química Computacional en el Estudio de Materiales: Más Allá de los Números. An. Quim. 2022, 118, 227-240 (Link) OPEN ACCESS **Spanish**

(76) Anabel Jurado, Ángel Morales-García*, F. Viñes, F. Illas. Molecular Mechanism and Microkinetic Analysis of the Reverse Water Gas Shift Reaction Heterogeneously Catalyzed by the Mo2C MXene. ACS Catal. 2022, 12, 15658-15667 (Link) OPEN ACCESS

(75) G. Di Liberto, Ángel Morales-García, S. T. Bromley. An Unconstrained Approach to Systematic Structural and Energetic Screening of Materials Interfaces. Nat. Commun. 2022, 13, 6236. (Link) OPEN ACCESS 

(74) Elena R. Remesal, Ángel Morales-García*. Carbon-Doped Anatase Titania Nanoparticles: Similarities and Differences with Respect to Bulk and Extended Surface Models. Phys. Chem. Chem. Phys. 2022, 24, 21381-21387 (Link) 

(73) J. D. Gouveia, Ángel Morales-García, F. Viñes, J. R. B. Gomes, F. Illas. MXenes à la carte: Tailoring the epitaxial growth alternating nitrogen and trasition metal layers. ACS Nano 2022, 16, 12541-12552 (Link) OPEN ACCESS 

(72) T. Ouahrani, A. Daouli, S. Moulay, M. Badawi, L. Bendaoud, Ángel Morales-García, D. Errandonea. Understanding the thermodynamic, dynamic , bonding , and electrocatalytic properties of low dimensional MgPSe3. Dalton Trans. 2022, 51, 9689-9698 (Link) 

(71) B. Samanta, Ángel Morales-García*, F. Illas, N. Goga, J. A. Anta, S. Calero, A. Bieberle-Hütter, F. Libisch, A. B. Muñoz-García, M. Pavone, M. C. Toroker. Challenges of modeling nanostructured materials for photocatalytic water splitting. Chem. Soc. Rev. 2022, 51, 3794-3818 (Link) OPEN ACCESS

(70) M. Keyhanian, D. Farmanzahed, Ángel Morales-García*, F. Illas. Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts. J. Mater. Chem. A 2022, 10, 8846-8855 (Link) 

(69) C. Ougherb, T. Ouahrani, M. Badawi, Ángel Morales-García*. Effect of the sulfur termination on the properties of Hf2CO2 MXene. Phys. Chem. Chem. Phys. 2022, 24, 7243-7252 (Link) 2022 PCCP HOT ARTICLES 

(68) L. Karaouzène, T. Ouahrani, Ángel Morales-García, D. Errandonea. Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4 at ambient conditions. Dalton Trans. 2022, 51, 3642-3651 (Link)

2021

(67) V. Diez-Cabanes, Ángel Morales-García*, F. Illas, M. Pastore. Tuning the Interfacial Energetics in WO3/WO3 and WO3/TiO2 Heterojunctions by Nanostructure Morphological Engineering. J. Phys. Chem. Lett. 2021, 12, 11528-11533 (Link)

(66) Anabel Jurado, Ángel Morales-García*, F. Viñes, F. Illas. Identifying the Atomic Layer Stacking of Mo2C MXene by Probe Molecule Adsorption. J. Phys. Chem. C 2021, 125, 26808-26813 (Link) OPEN ACCESS

(65) A. Bouheddadj, T. Ouahrani, W. G. Kanhounnon, B. M. Reda, S. Bedrane, M. Badawi, Ángel Morales-García*. Low-Dimensional HfS2 as SO2 Adsorbent and Gas Sensor: Effect of Water and Sulfur Vacancies. Phys. Chem. Chem. Phys. 2021, 23, 23655-23666 (Link) 2021 PCCP HOT ARTICLES

(64) M. López, Ángel Morales-García, F. Viñes, F. Illas. Thermodynamics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogenation Reactions. ACS Catal. 2021, 11, 12850-12857 (Link) OPEN ACCESS 

(63) V. Diez-Cabanes, Ángel Morales-García*, F. Illas, M. Pastore. Understanding the Structural and electronic Properties of Photoactove Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches. J. Chem. Theory Comput. 2021, 17, 3462-3470 (Link) 

(62) Ángel Morales-García, F. Viñes, J. R. B. Gomes, F. Illas. Concepts, Models, and Methods in Computational Heterogeneous Catalysis Illustrated Through CO2 Conversion. WIREs Comput. Mol. Sci. 2021, 11, e1530 (Link)

(61) Anabel Jurado, K. Ibarra, Ángel Morales-García*, F. Viñes, F. Illas. Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure Effects. ChemPhysChem 2021, 22, 2456-2463 (Link) OPEN ACCESS

(60) R. Morales-Salvador, J. D. Gouveia, Ángel Morales-García, F. Viñes, J. R. B. Gomes, F. Illas. Carbon Capture and Usage by MXenes. ACS Catal. 2021, 11, 11248-11255 (Link) OPEN ACCESS 

(59) L. Mino, Ángel Morales-García*, S. T. Bromley, F. Illas. Understanding the Nature and Location of Hydroxyl Groups on hydrated Titania Nanoparticles. Nanoscale 2021, 13, 6577-6585 (Link)   

(58) Néstor García Romeral, M. Keyhanian, Ángel Morales-García, F. Illas. Relating X-Ray Photoelectron Spectroscopy Data to Chemical Bonding in MXenes. Nanoscale Adv. 2021, 3,  2793-2801 (Link) OPEN ACCESS

(57) A. Andrada-Chacón, Ángel Morales-García, M. Salvadó, P. Pertierra, R. Franco, G. Garbarino, M. Taravillo, J. A. Barreda-Argüeso, J. González, V. G. Baonza, J. M. Recio, J. Sánchez-Benítez. Pressure-Driven Metallization in Hafnium Diselenide. Inorg. Chem. 2021, 60, 1746-1754 (Link)

(56) Daniel Dolz, Ángel Morales-García, F. Viñes, F. Illas. Exfoliation energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity. Nanomaterials 2021, 11, 127 (Link) OPEN ACCESS 

(55) R. Costa, Ángel Morales-García, M. Figueras, F. Illas. Assigning XPS Features in B, N-Doped Graphene: Input From Ab Initio Quantum Chemical Calculations. Phys. Chem. Chem. Phys. 2021, 23, 1558-1665 (Link) 

(54) H. Oschinski, Ángel Morales-García*, F. Illas. 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. J. Phys. Chem. C 2021, 125, 2477-2484 (Link) OPEN ACCESS 

(53) Zhengwen Cao,  Yun Xu, Pengbo Lyu, Michael Dierks, Ángel Morales‐García, Wolfgang Schrader,  Petr Nachtigall and Ferdi Schüth.Flexibilization of Biorefineries: Tuning Lignin Hydrogenation by Hydrogen Partial Pressure. ChemSusChem 2021, 14, 373-378 (Link) OPEN ACCESS

2020

(52) Ángel Morales-García, Federico Calle Vallejo and Francesc Illas. MXenes: New Horizons in Catalysis. ACS Catal. 2020, 10, 13487–13503 (Link)

(51) Marc Figueras, Anabel Jurado, Ángel Morales-García, Francesc Viñes and Francesc Illas. Bulk (in)stability as a possible source of surface reconstruction. Phys. Chem. Chem. Phys. 2020, 22, 19249-19253 (Link)

(50) Ángel Morales-García* and Francesc Illas. Comprehensive analysis of the influence of dispersion on group-14 rutile-type solids. Phys. Rev. Materials 2020, 4, 073601 (Link)

(49) Ángel Morales-García, S. Rhatigan, M. Nolan, F. Illas. On the Use of DFT+U to Describe the Electronic Structure of TiO2 Nanoparticles. (TiO2)35 as a Case Study. J. Chem. Phys. 2020, 152, 244107 (Link)

(48) Ángel Morales-García*, R. Valero, F. Illas. Morphology of TiO2 Nanoparticles as Figerprint for the Transient Absorption Spectra: Implications for Photocatalysis. J. Phys. Chem. C 2020, 124, 11819-11824 (Link)

(47) J. D. Gouveia, Ángel Morales-García, F. Viñes, J. R. B. Gomes, F. Illas. Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes. ACS Catal. 2020,  10, 5049.5056 (Link)

(46) R. Chulea-Jordan, D. Santamaría-Pérez, A. L. J. Pereira, B. García-Domene, R. Vilaplana, J. A. Sans, D. Martínez-García, Ángel Morales-García, C. popescu, C. Muehle, M. Jansen, F. J. Manjón. Structural and Vibrational Behavior of Cubic Cu1.80(3)Se Cuprous Selenide, Berzelianite, Under Compression. J. Alloys Compd. 2020, 830,  154646 (Link)

(45) R. Valero, Ángel Morales-García, F. Illas. Investigating the Character of Excited States in TiO2 Nanoparticles from Topological Descriptors: Implications for Photocatalysis. Phys. Chem. Chem. Phys. 2020, 22, 3017-3029 (Link)

(44) J. D. Gouveia, Ángel Morales-García, F. Viñes, F. Illas, J. R. B. Gomes. MXenes as Promising Catalysts for Water Dissociation. Appl. Catal. B Environ. 2020, 260, 118191 (Link) 

2019

(43) Ángel Morales-García*, M. Mayans, F. Viñes, F. Illas. Thickness Biased Capture of CO2 on Carbide MXenes. Phys. Chem. Chem. Phys. 2019, 21, 23136-23142 (Link)

(42) Ángel Morales-García*, R. Valero, F. Illas. Electronic Properties of Realistic Anatase TiO2 Nanoparticles from G0W0 Calculations on a Gaussina and Plane Waves Based Scheme. J. Chem. Theory Comput. 2019, 15, 5024-5030 (Link)

(41) A. Macià, Ángel Morales-García, F. Illas, S. T. Bromley. Efficient Preparation of TiO2 Nanoparticle Models Using Interatomic Potentials. J. Chem. Phys. 2019, 150, 214305 (Link) 

(40) Ángel Morales-García, A. Macià, F. Illas, S. T. Bromley. Understanding the Interplay between Size, Morphology and Energy Gap in Photoactive TiO2 Nanoparticles. Nanoscale 2019, 11, 9032-9041 (Link) EDITOR´S CHOICE

2018

(39) R. Morales-Salvador, Ángel Morales-García, F. Viñes, F. Illas. Correction: Two-Dimensional Nitrides as Highly Efficient Potential Candidates for CO2 Capture and Activation. Phys. Chem. Chem. Phys. 2018, 20, 24490-24493 (Link)

(38) R. Valero, Ángel Morales-García, F. Illas. Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis. J. Chem. Theory Comput. 2018, 14, 4391-4404 (Link)

(37) Ángel Morales-García*, R. Valero, F. Illas. Reliable and Computationally Affordable Prediction of the Energy Gap of (TiO2)n (10<=n<=563) Nanoparticles from Density Functional Theory. Phys. Chem. Chem. Phys. 2018, 20, 18907-18911 (Link) 2018 PCCP HOT ARTICLES 

(36) R. Morales-Salvador, Ángel Morales-García, F. Viñes, F. Illas. Two-Dimensional Nitrides as Highly Efficient Potential Candidates for CO2 Capture and Activation. Phys. Chem. Chem. Phys. 2018, 20, 17117-17124 (Link)

(35) S. Balaroucci, T. Ouahrani, N. Benabdallah, Ángel Morales-García, R. Franco. Quantum-Mechanical Simulations of Pressure Effects on MgIn2S4 Polymorphs. Phase Trans. 2018, 91, 759-771 (Link) 

(34) R. Mahiaoui, T. Ouahrani, A. Chikhaoui, Ángel Morales-García, A. H. Reshak.  Electronic, Binding, Linear, and Nonlinear Optical Properties of Na2MG2Q6(M=Cd, Zn, Hg; Q=S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 Two Metal-Mixed Chalcogenide Compounds: Insights from an Ab Initio Study. J. Phys. Chem. Solids 2018, 119, 220-227 (Link)   

(33) Ángel Morales-García, O. Lamiel-García, R. Valero, F. Illas. Properties of Single Oxygen Vacancies on a Realistic (TiO2)84 Nanoparticles: A Challenge for Density Functional. J. Phys. Chem. C 2018, 122, 2413-2421 (Link)

(32) S. Belarouci, T. Ouahrani, N. Benabdallah, Ángel Morales-García, I. Besabas. Two-Dimensional Silicon Carbide Structure Under Uniaxial Strains, Electronic and Bonding Analysis. Comput. Mater. Sci. 2018, 151, 288-295 (Link)

(31) Ángel Morales-García, A. Fernández-Fernández, F. Viñes, F. Illas. CO2 Abatement by Two-Dimensional MXene Carbides. J. Mater. Chem. A 2018, 6, 2281-3385 (Link)

(30) M. Mazur, Á. Arévalo-López, P. S. Wheatley, G. Bignami, S. E. Ashbrook, Ángel Morales-García, P. Nachtigall, P. Attfield, J. Cejka, R. P. Morris. Pressure-Induced Chemistry for the 2D to 3D Transformation of Zeolites. J. Mater. Chem. A 2018, 6, 5255-5259 (Link)    

2017

(29) Ángel Morales-García, R. Valero, F. Illas. An Empirical, Yet Practical Way to Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations. J. Phys. Chem. C 2017, 121, 18862-18866 (Link)

(28) Ángel Morales-García*, J. He, P. Lyu, P. Nachtigall. Exploring the Stability and Reactivity of Ni2P and Mo2C Catalysts Using Ab Initio Atomistic Thermodynamics and Conceptual DFT approaches. Biomass Conv. Bioref. 2017, 7, 377-383 (Link)

(27) Ángel Morales-García, R. Valero, F. Illas. Performance of the G0W0 Method in Predicting the Electronic Gap of TiO2 Nanoparticles. J. Chem. Theory Comput. 2017, 13, 3746-3753 (Link)

(26) Ángel Morales-García*, J. He, A. L. Soares, H. A. Duarte. Surface and Morphologies of Covellite (CuS) Nanoparticles by Means of Ab Initio Atomistic Thermodynamics. CrystEngComm. 2017, 19, 3078-3084 (Link)

(25) Ángel Morales-García*, E. del Corro, M. Kalbac, O. Frank. Tuning the Electronic Properties of Monolayer and Bilayer Transition Metal Dichalcogenide Compounds under Direct Out-of-Plane Compression. Phys. Chem. Chem. Phys. 2017, 19, 13333-13340 (Link) 

(24) J. Engelhardt, P. Lyu, P. Nachtigall, F. Schüth, Ángel Morales-García*. The Influence of Water in the Performance of Molybdenum Carbide Catalysts in HDO Reactions- A Combined Theoretical and Experimental Study. ChemCatChem 2017, 9, 1985-1991 (Link)

(23) E. del Corro, M. Peña-Álvarez, K. Sato, Ángel Morales-García, M. Bousa, M. Mracko, R. Kolman, B. Pacakova, L. Kavan, M. Kalbac, O. Frank. Fine Tuning the Optical Transition Energy of Twisted Bilayer Graphene via Interlayer Distance Modulation. Phys. Rev. B 2017, 95, 085138 (Link) 

(22) A. L. Soares, E. C. Dos Santos, Ángel Morales-García, T. Heine, H. A. De Abreu, H. A. Duarte. Two-Dimensional Crystal CuS-Electronic and Structural Properties. 2D Mater. 2017, 4, 015041 (Link)

2016

(21) A. L. Soares, E. C. Dos Santos, Ángel Morales-García, H. A. De Abreu, H. A. Duarte. The Stability and Structural, Electronic and Topological Properties of Covellite (001) Surfaces. ChemistrySelect 2016, 1, 2730-2741 (Link)

(20) J. He, Ángel Morales-García, O. Bludsky, P. Nachtigall. The Surface Stability and Equilibrium Crystal Morphology of Ni2P Nanoparticles and Nanowires from Ab Initio Atomistic Thermodynamics Approach. ChemEngComm 2016, 18, 3808-3818 (Link) 

(19) Ángel Morales-García*, M. Rubes, P. Nachtigall. The Interaction of Pd clusters with the Bulk and Layered Two-Dimensional Silicalite-1 Supports. Catal. Today 2016, 277, 108-117 (Link)

(18) H. Z. Guedda, T. Ouahrani, Ángel Morales-García, R. Franco, M. A. Salvadó, P. Pertierra, J. M. Recio. Computer Simulations in 3C-SiC under Hydrostatic and Non-Hydrostatic Stresses. Phys. Chem. Chem. Phys. 2016, 18, 8132-8139 (Link)

(17) J. He, P. Lyu, L. Sun, Ángel Morales-García, P. Nachtigall. Two-Dimensional Janus MXenes: High-Temperature Spin-Polarized Semiconductor with Zero Magnetization. J. Mater. Chem. C 2016, 4, 6500-6509 (Link) 2016 HOT PAPERS COLLECTION

2015

(16) M. Marqués, Ángel Morales-García, J. M. Menéndez, V. G. Baonza, J. M. Recio. A Novel Crystalline SiCO Compound. Phys. Chem. Chem. Phys. 2015, 17, 25055-25060 (Link) 

(15) E. del Corro, Ángel Morales-García, M. Peña-Álvarez, L. Kavan, M. Kalbac, O. Frank. Experimental and Theoretical Comparative Study of Monolayer and Bulk MoS2 Under Compression. 7th International Conference of Nanomaterials. 2015, 45-50

(14) E. del Corro, M. Peña-Álvarez, Ángel Morales-García, M. Bousa, J. Rahova, L. Kavan, M. Kalbac, O. Frank. Strain Engineering of the Electronic Structure of 2D Materials. 7th International Conference of Nanomaterials. 2015, 19-24

(13) M. Peña-Álvarez, E. del Corro, Ángel Morales-García, L. Kavan, M. Kalbac, O. Frank. Single Layer Molybdenum Disulfide under Direct Out-of-Plane Compression: Low-Stress Band-Gap Engineering. Nano Lett. 2015, 15, 3139-3146 (Link)

(12) Ángel Morales-García, M. Elena Arroyo-de Dompablo, A. G. Rousse, P. Senguttuvan, J.-M. Tarascin and M. R. Palacín. Combining Experiments and Computations to Understand the Intercalation Potential and Redox Mechanism for A2Ti3O7 (A=Li, Na). Mater. Res. Soc. Symp. Proc. 2015, 1740 (Link)

(11) Ángel Morales-García, E. del Corro. Revealing the Local Properties of beta-HP4N7, A Promising Candidate for High Pressure Synthesis of New Materials. Mater. Res. Express 2015, 2, 045904 (Link)

(10) J. Nava-Avendaño, Ángel Morales-García, A. Ponrouch, G. Rousse, C. Frontera, P. Senguttuvan, J.-M. Tarascon, M. E. Arroyo-de Dompablo and M. R. Palacín. Taking Steps Forward in Understanding the Electrochemical Behavior of Na2Ti3O7. J. Mater. Chem. A 2015, 3, 22280-22286 (Link)

(9) O. Mebkhout, T. Ouhrani, Ángel Morales-García, B. Lasri, J. Pilmé and A. H. Reshak. From Micro-to Macroscopic: Understanding Oprical Properties in Zinc-Blend-Derived Materials Cu2ZnYX4 (X=S, Se, Te, Y=Si, Ge, Sn) by Means of the Quantum Chemical Topology Analysis. J. Alloy. Compd. 2015, 653, 140-147 (Link)

2014

(8) Ángel Morales-García*, M. Marqués, J. M. Menéndez, R. Franco, V. G. Baonza and J. M. Recio. A Local Topological View of Pressure-Induced Polymorphs in SiO2. Theor. Chem. Acc. 2014, 133:1578 (Link)

(7) B. García-Domène, J. A. Sans, O. Gomis, F. J. Manjón, H. M. Ortiz, D. Errandonea, D. Santamaría-Pérez, D. Martínez-García, R. Vilaplana, A. L. J. Pereira, Ángel Morales-García, P. Rodríguez-Hernández, A. Muñoz, C. Popescu and A. Segura. Pbca-Type In2O3: The High-Pressure Post-Corundum Phase at Room Temperature. J. Phys. Chem. C 2014, 118, 20545-20552 (Link)

(6) J. Sánchez-Benítez, P. Kayser, Ángel Morales-García, M. J. Martínez-Lope, F. J. Mompeán, J. Xu, Z. Jin and J. A. Alonso. Preparation, crystal structure, and magnetotransport properties of the new CdCu3Mn4O12 perovskite: a comparison with denisty functional theory calculations. J. Phys. Chem. C 2014, 118, 9652-9658 (Link) 

(5) Ángel Morales-García, A. L. Soares Jr., E. C. Dos Santos, H. A. de Abreu and H. A. Duarte. First-principles calculations and electron denisty topological analysis of Covellite (CuS). J. Phys. Chem. A 2014, 118, 5823-5831 (Link) OPEN ACCESS

2013

(4) M. A. Salvadó, P. Pertierra, Ángel Morales-García, J. M. Menéndez and J. M. Recio. Understanding chemical changes across the alpha-cristobalite to stishovite transition path in silica. J. Phys. Chem. C 2013, 117, 8950-8958 (Link)

(3) Ángel Morales-García*, M. Marqués, J. M. Menéndez, D. Santamaría-Pérez, V. G. Baonza and J. M. Recio. First-principles study of structure and stability in Si-C-O-based materials. Theor. Chem. Acc. 2013, 132, 1308 (Link)

(2) D. Santamaría-Pérez, Ángel Morales-García, D. Martínez-García, B. García-Domene, C. Mühle and M. Jansen. Structural phase transitions on AgCuS Stronmeyerite mineral under compresssion. Inorg. Chem. 2013, 52, 355-361 (Link)

2011

(1) M. E. Arroyo-de Dompablo, Ángel Morales-García and Mercedes Taravillo. DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2. J. Chem. Phys. 2011, 135, 054503 (Link)

My PhD Thesis (2014)

Title: Quantum Chemistry of polymorphs induced by pressure in binary and ternary silicon and carbon oxides

Description: The goal of my Thesis was to study structural and bonding characteristics of potential SiCO candidates relevant to crystal chemistry and mineralogy. The main problem concerns finding the most stable crystal structure at given pressure, temperature, and composition coordinates. The success of this endeavor would open new ways also for understanding the behavior of materials subjected at extreme conditions, particularly those found in deep planetary interiors.

Supervisor and Place: Prof. Dr. Valentín Garcia Baonza (UCM), Prof. Dr. José Manuel Recio Muñíz (UNIOVI), Dra. Miriam Marqués Arias (University of Edimburgh)

Read: https://eprints.ucm.es/id/eprint/27791/