Repositorio Institucional de la Universidad de Oviedo

Now showing items 1-20 of 71

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

Weatherby, J. A.; Rumson, A. F.; Price, A. J. A.; Otero de la Roza, Alberto; Johnson, E. R. (2022)
Ab-initio study of the structural, linear and nonlinear optical properties of CdAl2Se4 defect-chalcopyrite

Ouahrani, Tarik; Reshak, Ali Hussain; Khenata, Rabah; Amrani, Bouhalouane; Mebrouki, Mouhamed; Otero de la Roza, Alberto; Luaña Cabal, Víctor (2010)
Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT

Price, A. J. A.; Mayo, R. A.; Otero de la Roza, Alberto; Johnson, E. R. (2023)
Accurate potential energy surfaces using atom-centered potentials and minimal high-level data

Ashani, M. N.; Huang, Q.; Flowers, A. M.; Brown, A.; Aerts, A.; Otero de la Roza, Alberto; DiLabio, G. A. (2023)
Analysis of Density-Functional Errors for Noncovalent Interactions between Charged Molecules

Otero de la Roza, Alberto; Johnson, E. R. (2020)
Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries

Otero de la Roza, Alberto; Johnson, Erin R. (2020)
Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately

Otero de la Roza, Alberto; Leblanc, L. M.; Johnson, E. R. (2020)
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems

Kumar Prasad, Viki; Otero de la Roza, Alberto; DiLabio, Gino A. (2018)
BH9, a new comprehensive benchmark data set for barrier heights and reaction energies: assessment of density functional approximations and basis set incompleteness potentials

Prasad, Viki Kumar; Pei, Zhipeng; Edelmann, Simon; Otero de la Roza, Alberto; DiLabio, Gino A. (2022)
Bonding and binding in solids. Computational developments and applications

Otero de la Roza, Alberto (Universidad de Oviedo, 2011)
Bridging the gap between high-level quantum chemical methods and deep learning models

Prasad, V. K.; Otero de la Roza, Alberto; DiLabio, G. A. (2024)
BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds

Prasad, V. K.; Khalilian, M. H.; Otero de la Roza, Alberto; DiLabio, G. A. (2021)
Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction

LeBlanc, Luc M.; Otero de la Roza, Alberto; Johnson, Erin R. (2018)
Compressibility and phase stability of iron-rich ankerite

Chuliá Jordán, R.; Santamaría Pérez, D.; Ruiz Fuertes, J.; Otero de la Roza, Alberto; Popescu, C. (2021)
A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule

Rice, Beth; LeBlanc, Luc M; Otero de la Roza, Alberto (2018)
Controlling the off-center positions of anions through thermodynamics and kinetics in flexible perovskite-like materials

Lobato Fernández, Álvaro; Recio-Poo, M.; Otero de la Roza, Alberto; Salvado Sánchez, Miguel Ángel; Recio Muñiz, José Manuel (2021)
Critic2: A program for real-space analysis of quantum chemical interactions in solids

Otero de la Roza, Alberto; Johnson, E. R.; Luaña Cabal, Víctor (2014)
Critic: a new program for the topological analysis of solid-state electron densities

Otero de la Roza, Alberto; Álvarez Blanco, Miguel; Martín Pendás, Ángel; Luaña Cabal, Víctor (2009)
Crystal structure of BaCa(CO3)2 alstonite carbonate and its phase stability upon compression

Chuliá Jordán, R.; Santamaría Pérez, D.; Ruiz Fuertes, J.; Otero de la Roza, Alberto; Popescu, C. (2021)
Development and assessment of an improved powder-diffraction-based method for molecular crystal structure similarity

Mayo, R. A.; Otero de la Roza, Alberto; Johnson, E. R. (2022)