QTCMAT
QUÍMICA TEÓRICA Y COMPUTACIONAL DE MATERIALES
Publicaciones (60) Publicaciones en las que ha participado algún/a investigador/a
2024
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Bridging the gap between high-level quantum chemical methods and deep learning models
Machine Learning: Science and Technology, Vol. 5, Núm. 1
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High-pressure properties of thallium orthovanadate from density-functional theory calculations
Journal of Alloys and Compounds, Vol. 978
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Metastability and polymorphism in dihydroxybenzenes - implications for thermal energy storage
Energy Advances, Vol. 3, Núm. 2, pp. 413-418
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Polymorphism and Phase Stability of Hydrated Magnesium Carbonate Nesquehonite MgCO3·3H2O: Negative Axial Compressibility and Thermal Expansion in a Cementitious Material
Crystal Growth and Design, Vol. 24, Núm. 3, pp. 1159-1169
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The curious case of proton migration under pressure in the malonic acid and 4,40-bipyridine cocrystal
IUCrJ, Vol. 11, Núm. Pt 2, pp. 168-181
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Tuning the electronic properties of asymmetric YZrCOF MXene for water splitting applications: an ab initio study
Dalton Transactions, Vol. 53, Núm. 9, pp. 4266-4277
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Videos tutoriales: una herramienta para el aprendizaje autónomo en laboratorios de química e ingeniería química
Nuevos ecosistemas de aprendizaje: Innovaciones y experiencias educativas (Octaedro), pp. 81-95
2023
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Accurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data
Journal of Physical Chemistry A, Vol. 127, Núm. 38, pp. 8015-8024
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Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT
CrystEngComm, Vol. 25, Núm. 6, pp. 953-960
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Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy
Dalton Transactions, Vol. 52, Núm. 34, pp. 11965-11980
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High-Pressure Experimental and DFT Structural Studies of Aurichalcite Mineral
Minerals, Vol. 13, Núm. 5
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High-pressure structural phase transition on Bi14MoO24
Journal of Physics and Chemistry of Solids, Vol. 182
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Phase stability of stress-sensitive Ag2CO3 silver carbonate at high pressures and temperatures
Solid State Sciences, Vol. 135
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Preference for a pressure-induced 3D structure after 1T-HfSe2
Materials Today Physics, Vol. 36
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Structural Behavior of Minrecordite Carbonate Mineral upon Compression: Effect of Mg → Zn Chemical Substitution in Dolomite-Type Compounds
ACS Omega, Vol. 8, Núm. 11, pp. 10403-10410
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The structures of inorganic crystals: A rational explanation from the chemical pressure approach and the anions in metallic matrices model
Comprehensive Inorganic Chemistry III, Third Edition (Elsevier), pp. 238-261
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Two-dimensional transition metal dichalcogenides beyond MoS2 for the catalytic reduction of nitroarenes: MoSe2 exhibits enhanced performance
Applied Catalysis B: Environmental, Vol. 339
2022
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A Chemical-Pressure-Induced Phase Transition Controlled by Lone Electron Pair Activity
Journal of Physical Chemistry Letters, Vol. 13, Núm. 42, pp. 9883-9888
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A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism
Journal of Chemical Physics, Vol. 156, Núm. 11
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A mechanism for aragonite to post-aragonite transition in MCO3 (M = Ca, Sr and Ba) carbonates: evidence of a hidden metastable polymorph
Physical Chemistry Chemical Physics, Vol. 24, Núm. 47, pp. 29205-29213