Publicaciones (125) Publicaciones de ALBERTO OTERO DE LA ROZA

2024

  1. Bridging the gap between high-level quantum chemical methods and deep learning models

    Machine Learning: Science and Technology, Vol. 5, Núm. 1

  2. Metastability and polymorphism in dihydroxybenzenes - implications for thermal energy storage

    Energy Advances, Vol. 3, Núm. 2, pp. 413-418

  3. 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

2023

  1. 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

  2. Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT

    CrystEngComm, Vol. 25, Núm. 6, pp. 953-960

  3. High-Pressure Experimental and DFT Structural Studies of Aurichalcite Mineral

    Minerals, Vol. 13, Núm. 5

  4. High-pressure structural phase transition on Bi14MoO24

    Journal of Physics and Chemistry of Solids, Vol. 182

  5. Phase stability of stress-sensitive Ag2CO3 silver carbonate at high pressures and temperatures

    Solid State Sciences, Vol. 135

  6. 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

  1. A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism

    Journal of Chemical Physics, Vol. 156, Núm. 11

  2. 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

  3. 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

  4. Development and assessment of an improved powder-diffraction-based method for molecular crystal structure similarity

    CrystEngComm, Vol. 24, Núm. 47, pp. 8326-8338

  5. 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

  6. Finding critical points and reconstruction of electron densities on grids

    Journal of Chemical Physics, Vol. 156, Núm. 22

  7. 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

  8. Phase stability and dense polymorph of the BaCa(CO3)2 barytocalcite carbonate

    Scientific Reports, Vol. 12, Núm. 1

  9. Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials

    Journal of Chemical Theory and Computation

  10. XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy

    Chemical Science, Vol. 14, Núm. 5, pp. 1252-1262

2021

  1. BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds

    Scientific Data