Alberto Otero‐de‐la‐Roza

Research interests

Publications

• Origin of Nanoscale Friction Contrast between Supported Graphene, MoS 2 , and a Graphene/MoS 2 Heterostructure

  Nano Letters · 2019 · 10.1021/acs.nanolett.9b02035

• Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality

  ACS Nano · 2017 · https://doi.org/10.1021/acsnano.7b03540

• Advanced capabilities for materials modelling with Quantum ESPRESSO

  TUScholarShare (Temple University) · 2017

• Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error

  Journal of Chemical Theory and Computation · 2014 · 10.1021/ct500899h

• Critic2: A program for real-space analysis of quantum chemical interactions in solids

  Computer Physics Communications · 2013 · https://doi.org/10.1016/j.cpc.2013.10.026

• Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

  The Journal of Chemical Physics · 2013 · https://doi.org/10.1063/1.4807330

• Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies

  Physical Chemistry Chemical Physics · 2013 · 10.1039/c3cp51559a

• Extreme density-driven delocalization error for a model solvated-electron system

  The Journal of Chemical Physics · 2013 · 10.1063/1.4829642

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

  The Journal of Chemical Physics · 2012 · https://doi.org/10.1063/1.4705760

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

  Physical Chemistry Chemical Physics · 2012 · https://doi.org/10.1039/c2cp41395g

• A benchmark for non-covalent interactions in solids

  The Journal of Chemical Physics · 2012 · https://doi.org/10.1063/1.4738961

• Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

  Computer Physics Communications · 2011 · https://doi.org/10.1016/j.cpc.2011.05.009

• Equations of state and thermodynamics of solids using empirical corrections in the quasiharmonic approximation

  Physical Review B · 2011 · 10.1103/physrevb.84.184103

• Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data

  Computer Physics Communications · 2011 · https://doi.org/10.1016/j.cpc.2011.04.016

• Critic: a new program for the topological analysis of solid-state electron densities

  Computer Physics Communications · 2008 · https://doi.org/10.1016/j.cpc.2008.07.018

Current projects

No projects listed.