Alberto Otero-de-la-Roza (A Otero-de-la-Roza)

Publication Activity (10 Years)

Years Active: 2017-2022
Publications (10 Years): 11

Top Topics

Density Functional Theory

Perovskite Solar Cells

Crystal Structure

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

ACS earth & space chemistry

Scientific data

This page only lists publications with an associated author ORCID identifier.

Publications

Emilian Tuca, Gino A DiLabio, Alberto Otero-de-la-Roza
Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction. Journal of chemical information and modeling 62 (17) (2022)
Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino A DiLabio
Correction to "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 18 (6) (2022)
Raquel Chulia-Jordan, David Santamaría-Pérez, Javier Ruiz-Fuertes, Alberto Otero-de-la-Roza, Catalin Popescu
Crystal Structure of BaCa(CO 3 ) 2 Alstonite Carbonate and Its Phase Stability upon Compression. ACS earth & space chemistry 5 (5) (2021)
Alberto Otero-de-la-Roza, Luc M LeBlanc, Erin R Johnson
Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately. The journal of physical chemistry letters 11 (6) (2020)
Alberto Otero-de-la-Roza, Gino A DiLabio
Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems. Journal of chemical theory and computation 16 (7) (2020)
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
PEPCONF, a diverse data set of peptide conformational energies. Scientific data 6 (2019)
Alberto Otero-de-la-Roza, Luc M LeBlanc, Erin R Johnson
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals. Journal of chemical theory and computation 15 (9) (2019)
Luc M LeBlanc, Alberto Otero-de-la-Roza, Erin R Johnson
Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction. Journal of chemical theory and computation 14 (4) (2018)
Alberto Otero-de-la-Roza, Angel Martin Pendás, Erin R Johnson
Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions. Journal of chemical theory and computation 14 (9) (2018)
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems. Journal of chemical theory and computation 14 (2) (2018)
Alberto Otero-de-la-Roza, Gino A DiLabio
Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory. Journal of chemical theory and computation 13 (8) (2017)