| An inversion technique for the calculation of embedding potentials O Roncero, MP de Lara-Castells, P Villarreal, F Flores, J Ortega, ... The Journal of chemical physics 129 (18), 2008 | 108 | 2008 |
| Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface MP de Lara-Castells, JL Krause Chemical physics letters 354 (5-6), 483-490, 2002 | 92 | 2002 |
| Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr and HeBr2 van der Waals dimers MP de Lara-Castells, RV Krems, AA Buchachenko, G Delgado-Barrio, ... The Journal of Chemical Physics 115, 10438, 2001 | 87 | 2001 |
| Theoretical study of the UV-induced desorption of molecular oxygen from the reduced (110) surface MP de Lara-Castells, JL Krause The Journal of chemical physics 118 (11), 5098-5105, 2003 | 72 | 2003 |
| Role of Boson-Fermion Statistics on the Raman Spectra of Br2(X) in Helium Clusters JJ D. López-Durán, M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal ... Physical Review Letters 93, 053401, 2004 | 67 | 2004 |
| Adsorption of Noble-Gas Atoms on the TiO2(110) Surface: An Ab Initio-Assisted Study with van der Waals-Corrected DFT AA Tamijani, A Salam, MP de Lara-Castells The Journal of Physical Chemistry C 120 (32), 18126-18139, 2016 | 63 | 2016 |
| Periodic Hartree–Fock study of the adsorption of molecular oxygen on a reduced (110) surface MP de Lara-Castells, JL Krause The Journal of Chemical Physics 115 (10), 4798-4810, 2001 | 61 | 2001 |
| Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite … MP de Lara-Castells, M Bartolomei, AO Mitrushchenkov, H Stoll The Journal of Chemical Physics 143 (19), 2015 | 55 | 2015 |
| Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface MP de Lara-Castells, H Stoll, AO Mitrushchenkov The Journal of Physical Chemistry A 118 (33), 6367-6384, 2014 | 53 | 2014 |
| Energies and density distributions of clusters doped with : A Hartree-like approach MP de Lara-Castells, D López-Durán, G Delgado-Barrio, P Villarreal, ... Physical Review A 71 (3), 033203, 2005 | 51 | 2005 |
| The first order contracted density equations C Valdemoro, MP de Lara-Castells, E Pérez-Romero, LM Tel Advances in Quantum Chemistry 31, 37-52, 1998 | 50 | 1998 |
| Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene MP de Lara-Castells, AO Mitrushchenkov, H Stoll The Journal of Chemical Physics 143 (10), 2015 | 47 | 2015 |
| Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation P Lopez-Caballero, AW Hauser, M Pilar de Lara-Castells The Journal of Physical Chemistry C 123 (37), 23064-23074, 2019 | 45 | 2019 |
| Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@ 4He300/TiO2 (110) MP de Lara-Castells, NF Aguirre, H Stoll, AO Mitrushchenkov, D Mateo, ... The Journal of Chemical Physics 142 (13), 2015 | 45 | 2015 |
| Polar di-halogen molecules solvated in bosonic helium clusters: The paradigm of ICl(X) MP de Lara-Castells, R Prosmiti, Delgado-Barrio, D Lopez-Duran, ... Physical Review A 74, 053201, 2006 | 43 | 2006 |
| Increasing the optical response of TiO 2 and extending it into the visible region through surface activation with highly stable Cu 5 clusters MP de Lara-Castells, AW Hauser, JM Ramallo-López, D Buceta, ... Journal of materials chemistry A 7 (13), 7489-7500, 2019 | 41 | 2019 |
| Quantum nuclear motion of helium and molecular nitrogen clusters in carbon nanotubes AW Hauser, AO Mitrushchenkov, MP de Lara-Castells The Journal of Physical Chemistry C 121 (7), 3807-3821, 2017 | 41 | 2017 |
| Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on … MP de Lara-Castells, H Stoll, B Civalleri, M Causà, E Voloshina, ... The Journal of Chemical Physics 141 (15), 2014 | 41 | 2014 |
| Helium mediated deposition: Modeling the He− TiO2 (110)-(1× 1) interaction potential and application to the collision of a helium droplet from density functional calculations NF Aguirre, D Mateo, AO Mitrushchenkov, M Pi, MP de Lara-Castells The Journal of Chemical Physics 136 (12), 2012 | 41 | 2012 |
| Ab initio design of light absorption through silver atomic cluster decoration of TiO 2 MP de Lara-Castells, C Cabrillo, DA Micha, AO Mitrushchenkov, ... Physical Chemistry Chemical Physics 20 (28), 19110-19119, 2018 | 40 | 2018 |
Franco A. GianturcoProfessor of Physics, Innsbruck UniversityVerified email at uibk.ac.at
