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List of works by Alberto Otero-de-la-Roza

A benchmark for non-covalent interactions in solids ⬇️

scientific article published on August 7, 2012

Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries

scientific article published on 01 August 2020

Asymptotic Pairwise Dispersion Corrections Can Describe Layered Materials Accurately

scientific article published on 09 March 2020

Atom-Centered Potentials with Dispersion-Corrected Minimal Basis Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems.

scientific article published on 20 December 2017

Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction

scientific article published on 08 March 2018

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”

scientific article published on 13 May 2022

Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals

scientific article published on 16 August 2019

PEPCONF, a diverse data set of peptide conformational energies

scientific article published on 22 January 2019

Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions

scientific article published in August 2018

Revealing non-covalent interactions in solids: NCI plots revisited ⬇️

scientific article published on July 31, 2012

Topological Partition of the Elastic Constants of Crystals ⬇️

scientific article published on September 27, 2011

Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory.

scientific article published on 21 June 2017

Van der Waals interactions in solids using the exchange-hole dipole moment model ⬇️

scientific article published on May 7, 2012

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