Alberto Otero-de-la-Roza

11PUBLICATIONS
9CO-AUTHORS
Computational chemistryCrystallographyTheoretical quantum chemistryCondensed matter modelling and density functional theoryStatistical mechanics in chemistry
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Publications (11)

|Aug 18, 2022
Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction.

Emilian Tuca, Gino DiLabio, Alberto Otero-de-la-Roza

|May 13, 2022
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".

Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann

|Dec 13, 2021
Crystal Structure of BaCa(CO3)2 Alstonite Carbonate and Its Phase Stability upon Compression.

Raquel Chuliá-Jordán, David Santamaria-Perez, Javier Ruiz-Fuertes

|May 30, 2020
Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems.

A Otero-de-la-Roza, Gino A DiLabio

|Mar 03, 2020
Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately.

A Otero-de-la-Roza, Luc M LeBlanc, Erin R Johnson

|Aug 02, 2019
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals.

A Otero-de-la-Roza, Luc M LeBlanc, Erin R Johnson

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Frequent Collaborators

6 joint publications

Gino DiLabio

4 joint publications

Erin R Johnson

3 joint publications

Luc M LeBlanc

3 joint publications

Viki Kumar Prasad