Maria Pilar de Lara-Castells


    María Pilar de Lara-Castells, Ph.D.

     Permanent Researcher (Leader of the AbinitSim Unit and the AbinitFot Group)



     Consejo Superior de Investigaciones Científicas (C.S.I.C.)   

     Instituto de Física Fundamental (IFF-CSIC)

     Departamento de Procesos Atómicos, Moleculares y en Superficies (PAMS)

     Serrano 123, E-28006, Madrid (Spain)

     Phone: +34 915616800 (941026)




Brief Bio-Sketch

María Pilar de Lara-Castells, Ph.D., was born in Spain and obtained a B.Sc. degree in Sciences (Quantum Chemistry) from the Universidad Autónoma de Madrid (UAM, Spain). Through a Fellowship for undergraduate students, her scientific training started at the Institute of Fundamental Physics and the Institute of Material Science at CSIC (Spanish National Research Council). She was awarded a predoctoral Fellowship from the Spanish Government, which she took with Carmela Valdemoro and Pablo Villarreal at the Institute of Fundamental Physics (CSIC). During this period, the focus of her research was two-fold. One project was developed within the framework of reduced density matrices-based methodologies for electronic structure [2,10-11,14]. A second project involved the theoretical study of the nuclear dynamics (e.g., scattering and fragmentation processes) [1,5,7,8,12] and electronic structure of weakly interacting systems by using both state-of-the-art ab initio methods [6,9] and DFT-based approaches [3,4]. During this predoctoral period, she frequently visited the University “La Sapienza” in Rome, where she collaborated with Prof. Franco Gianturco's group. She received her Ph.D. Degree (Chemistry) the 19th of February of 1998 at the UAM with the maximum score, the Thesis entitled Electronic Structure and Nuclear Dynamics of Molecular Systems. 

In 1998 she started her postdoctoral research at the University of Bologna in Italy and the University Paris-Est Marne-la-Vallée in France, advised by Paolo Palmieri and Pavel Rosmus, respectively. Her research was financed by the European "Theonet I" Network Program for young researchers. Her work at these institutions concerned, primarily, improved configuration interaction (CI) methods and their application to studies of pre-dissociation through electronic spin-orbit and Coriolis couplings [18], selective vibrational population transfer [17], and molecular spectroscopy [15]. From September 1999 through September 2001, she was awarded a Postdoctoral Fellowship, which she took up with Jeffrey L. Krause at the Quantum Theory Project at the University of Florida (USA).  At this time, she envisaged her own project to study, from first-principles, the interaction of molecular oxygen with titanium dioxide surfaces, including photo-induced processes [19,21,22,27].

In January 2002, she returned to Spain through a Postdoctoral Fellowship from the Madrid Government. Besides continuing her project on molecular photo-desorption at a fundamental level, she worked on the electronic structure [20,14] and spectroscopy [16,23] of weakly bound complexes [30,31,33]. In June 2003, she was awarded a Ramón y Cajal (tenure-track like) position, which she took up at the Institute of Fundamental Physics at CSIC. From January 2002 up to June 2006, she co-supervised graduate D. López- Durán's Ph. D. thesis entitled A quantum-mechanical study of small helium clusters with diatomic molecules, which was approved at the Universidad Complutense de Madrid with the maximum score. At this time, she started to develop quantum-chemistry-like methods (e.g., Hartree-Fock [29]) to be further applied to the spectroscopy of doped helium clusters [25,26,35,39]. A second project was focused on quantum-mechanical studies of energy transfer processes with interest in the physics of the upper-atmosphere [32,37].

In November 2006, she was awarded a permanent researcher position. At the end of 2007, her work attracted independent researcher funding from the Madrid Government and the CSIC, under the program “Creation and Consolidation of New Research Lines and Teams at the CSIC in Madrid” (Ref. CCG08-CSIC/ESP-3680).  From December 2007 up to December 2012, she supervised graduate student N. Aguirre's Ph.D. thesis entitled Helium clusters: Spectroscopy and their interaction with the TiO2(110) surface, which was approved at the Universidad Autónoma de Madrid with the maximum score. She held  Invited Professor Fellowships at the University Paris-Est of Marne-la-Vallée in France (2011 and 2014). From January 2009 up to December 2010, she acted as the Spanish coordinator of a CSIC-COLCIENCIAS project with the Universidad Nacional de Colombia. From November 2010 up to November 2014, she was Management Committe member of the COST Action CM1002 “COnvergent Distributed Environment for Computational Spectroscopy” (CoDECS), serving also as a panel member of the Short-Term Missions.

María Pilar de Lara-Castells has acted as reviewer for numerous international journals such as the Journal of Chemical Physics, Physical Chemistry Chemical Physics, ACS Nano, Chemistry of Materials, and Journal of Colloid and Interface Science, to name just a few. She has chaired a number of international Conferences: (1) "Molecular Photoreactivity on Metal-Oxide Surfaces from First-principles: Photocatalysis and Photovoltaics" (FPMPMO-2009); (2) the CoDECS 2013 meeting; (3) the HeSSSMe 2014 meeting. She has also been co-organizer of the first edition of the "International Meeting on Atomic and Molecular Physics" (IMAMPC) celebrated at Madrid, co-chair of the first MOLIM WG3 2016 meeting celebrated at Bratislava, and co-organizer of the first MOLIM Workshop on Intermolecular Interactions celebrated at Santiago de Compostela. She has been scientific committee member of serveral conferences such as the IMAMPC-2012 Conference at Pisa and the general meetings of the COST Action CM1405 "Molecules in Motion"She is a member of the advisory committee of the conference series "Quantum Fluid Clusters" as well.

From December 2016 to June 2021, María Pilar de Lara-Castells was Principal Investigator of the National I+D Project from the Ministerio de Economia, Industria y Competitividad (Grant No. MAT2016-75354-P) entitled: MULTI-SCALE AB-INITIO-ASSISTED MODELLING OF QUANTUM FLUIDS AND MOLECULAR PROCESSES AT THE NANOSCALE. From 2016 to 2019, she was Management Committe member of the COST Action CM1405 "Molecules in Motion", leading the Working Group 3 focused on "Algorithms Development and High Performance Computing".

At present, María Pilar de Lara-Castells  has co-authored about 100 peer-reviewed articles and delivered very numerous international conferences. From September 2021, she is Principal Investigator of the National Project "Confined Molecular Systems: the New Generation of Materials", which will be runned till August 2025. From 2008, she is leading the AbinitFot CSIC group and the AbinitSim Unit.

de Lara-Castells' research interests cover many frontier areas. She is passioned about ab-initio methods for intermolecular interactions, molecular motion in quantum fluid clusters, quantum confinement in carbon nanostructures such as nanotubes, photo-induced processes and photo-chemistry on semiconductor surfaces, helium droplet-mediated synthesis and surface deposition of metal clusters down to the subanometer scale, the dynamical simulation of collisional processes with relevance in atmospheric physics, methodological developments beyond the Born-Oppenheimer approach, and systems of biological relevance interacting with solid surfaces. Her current main focus is on the first-principles modelling of confined molecular systems, in collaboration with experimental groups, with an emphasis on subnanometric metal clusters and their integration into colloidal materials interacting with the environment to further boost their performance in applications. Her most recent investigation was recently reviewed as a Feature Article in the Journal of Colloid and Interface Science.  Recently, she appeared in the new list of ranking influScience. From 27 September 2022, she is the Action Chair of the COST Action CA21101 "COSY".


Real Sociedad Española de Física (GEFAM group)

American Chemical Society (ACS)

An almost complete list of publications can be found at:

Publications (

A selection of publication till 2017 is:

1. M. P. de Lara-Castells*, A. W. Hauser*, A. O. Mitrushchenkov, R. Fernández-Perea, "Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing. Physical Chemistry Chemical Physics (2017).

2. M. P. de Lara-Castells*, A. W. Hauser*, A. O. Mitrushchenkov, "Ab Initio Confirmation of a Harpoon-Type Electron Transfer in a Helium Droplet". Journal of Physical Chemistry Letters 8 (2017) 4284. DOI: 10.1021/acs.jpclett.7b01910

3. M. P. de Lara-Castells*, A. O. Mitrushchenkov, and H. Stoll, "Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene". The Journal of Chemical Physics 143 (2015) 102804. Special Topic: Advanced Electronic Structure Methods for Solids and Surfaces.  DOI:

4. M. P. de Lara-Castells*, N. F. Aguirre, H. Stoll, A. O. Mitrushchenkov, D. Mateo, and M. Pi, "Unraveling the 4He-droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@He300/TiO2(110)". The Journal of Chemical Physics (Communication) 142 (2015) 131101. DOI:

5. M. P. de Lara-Castells*, H. Stoll, B. Civalleri, M. Causà, E. Voloshina, and A. O. Mitrushchenkov, "A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene". The Journal of Chemical Physics (Communication) 141 (2014) 151102. DOI:

6. N. F. Aguirre, P. Vilarreal, G. Delgado-Barrio, A. O. Mitrushchenkov, and M. P. de Lara-Castells*. "Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem". Physical Chemistry Chemical Physics 15 (2013) 10126-10140. DOI:

7. N. F. Aguirre, P. Villarreal, G. Delgado-Barrio, E. Posada, A. Reyes, M. Biczysko, A. O. Mitrushchenkov, and M. P. de Lara-Castells*. "Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems". The Journal of Chemical Physics 138 (2013) 184113 (1-14). DOI:

8. N. F. Aguirre, D. Mateo, A. O. Mitrushchenkov, M. Pi, and M. P. de Lara-Castells*. "Helium mediated deposition: Modeling the TiO2(110)-(1x1) interaction potential and application to the collision of a helium droplet from density functional calculations. The Journal of Chemical Physics 136 (2012) 124703 (1-14).  DOI: Virtual Journal of Nanoscale Science and Technology 25 num. 15 (2012).

9. M. P. de Lara-Castells* and A. O. Mitrushchenkov. "Collective Bosonic Excitations in Doped para-H2 Clusters through the Full-Configuration-Interaction Nuclear Orbital approach". Journal of Physical Chemistry Letters 2 (2011) 2145-2151.  DOI:

10. M. P. de Lara-Castells* and A. O. Mitrushchenkov*. "A Finite Cluster approach to an extended transition metal oxide: a wave-function-based study". Journal of Physical Chemistry C 115 (2011) 17540-17557. DOI:

11. M. P. de Lara-Castells*, A. O. Mitrushchenkov, G. Delgado-Barrio, and P. Villarreal. "An optimized Full-Configuration-interaction nuclear orbital approach to a "hard-core" interaction problem: Application to (He3)N-Cl2(B) clusters (N < 5)". The Journal of Chemical Physics 131 (2009) 194101. DOI:

12. M. P. de Lara-Castells*, Marta I. Hernández, G. Delgado-Barrio, P. Villarreal, and M. López-Puertas. "Vibrational quenching of CO2(010) by collisions with O(3P) at thermal energies: A quantum-mechanical study. The Journal of Chemical Physics 124 (2006) 164302 (1-10). DOI:

13. M. P. de Lara-Castells*, D. López-Durán, G. Delgado-Barrio, P. Villarreal, C. Di Paola, F. A. Gianturco, and J. Jellinek.  "Energies and density distributions of (4He)N clusters doped with Br2: a Hartree-like approach". Physical Review A 71 (2005) 033203 (1-10). DOI:

14. M. P. de Lara-Castells* and Jeffrey L. Krause. "Theoretical study of the UV-induced desorption of molecular oxygen from the reduced TiO2(110) surface". The Journal of Chemical Physics 118 (2003) 5098-5105. DOI:

15. M. P. de Lara-Castells* and Jeffrey L. Krause. "A periodic Hartree-Fock study of the adsorption of molecular oxygen on the TiO2 (110) surface". The Journal of Chemical Physics 115 (2001) 4798-4810. DOI: