ALBERTO
OTERO DE LA ROZA
Profesor Titular de Universidad
Publications (129) ALBERTO OTERO DE LA ROZA publications
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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Dense Hydrated Magnesium Carbonate MgCO3·3H2O Phases
Inorganic Chemistry, Vol. 63, Núm. 34, pp. 15762-15771
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Electron-deficient multicenter bonding in pnictogens and chalcogens: mechanism of formation
Journal of Materials Chemistry C, Vol. 12, Núm. 28, pp. 10447-10474
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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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Powder-diffraction-based structural comparison for crystal structure prediction without prior indexing
Journal of Applied Crystallography, Vol. 57, pp. 1401-1414
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Structural stability and adsorption behaviour of CO2-loaded pure silica CHA and ITW zeolites upon compression
Microporous and Mesoporous Materials, Vol. 380
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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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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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
2022
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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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BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials
Journal of Chemical Theory and Computation, Vol. 18, Núm. 1, pp. 151-166
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Correction: BH9, a new comprehensive benchmark data set for barrier heights and reaction energies: Assessment of density functional approximations and basis set incompleteness potentials (Journal of Chemical Theory and Computation (2022) 18:1 (151-166) DOI: 10.1021/acs.jctc.1c00694)
Journal of Chemical Theory and Computation
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Development and assessment of an improved powder-diffraction-based method for molecular crystal structure similarity
CrystEngComm, Vol. 24, Núm. 47, pp. 8326-8338
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Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree-Fock Methods Corrected with Atom-Centered Potentials
Journal of Chemical Theory and Computation, Vol. 18, Núm. 4, pp. 2208-2232
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Finding critical points and reconstruction of electron densities on grids
Journal of Chemical Physics, Vol. 156, Núm. 22
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Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction
Journal of Chemical Information and Modeling, Vol. 62, Núm. 17, pp. 4107-4121