María Pilar de Lara‐Castells

An inversion technique for the calculation of embedding potentials

Octavio Roncero, María Pilar de Lara‐Castells, Pablo Villarreal et al. · The Journal of Chemical Physics · 2008 · 103 citations · Full text

Natural Sciences, Chemistry, Physics +13

Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface

María Pilar de Lara‐Castells, Jeffrey L. Krause · Chemical Physics Letters · 2002 · 77 citations

Natural Sciences, Chemistry, Materials Science +16

Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr and HeBr2 van der Waals dimers

María Pilar de Lara‐Castells, Roman V. Krems, Alexei A. Buchachenko et al. · The Journal of Chemical Physics · 2001 · 63 citations · Full text

Natural Sciences, Chemistry, Physics +17

Exploring the Catalytic Properties of Unsupported and TiO₂-Supported Cu₅ Clusters: CO₂ Decomposition to CO and CO₂ Photoactivation

Patricia López‐Caballero, Andreas Hauser, María Pilar de Lara‐Castells · The Journal of Physical Chemistry C · 2019 · 58 citations · Full text

Natural Sciences, Chemistry, Materials Science +17

Adsorption of Noble-Gas Atoms on the TiO₂(110) Surface: An <i>Ab Initio</i>-Assisted Study with van der Waals-Corrected DFT

Ali Abbaspour Tamijani, A. Salam, María Pilar de Lara‐Castells · The Journal of Physical Chemistry C · 2016 · 54 citations

Natural Sciences, Chemistry, Materials Science +17