María Pilar De Lara-Castells


Action Chair

Categories: Action Contacts, Leadership, WG1, WG2, WG3, WG4, WG5

María Pilar de Lara-Castells is Senior Researcher at the Institute of Fundamental Physics of the Spanish National Research Council (IFF-CSIC), being Head of the CSIC Group ABINITFOT “Ab initio simulations of confined molecular systems and photodissociation dynamics” (, and leading the Multiscale Ab-initio Modelling Unit ( She obtained her doctorate at the Universidad Autónoma de Madrid, Spain. Her PhD Thesis was entitled “Electronic Structure and Nuclear Dynamics of Molecular Systems” and it covered a number of areas: from reduced density matrices-based methodologies development for electronic structure, through quantummechanical studies of energy transfer processes with interest in the physics of the upper-atmosphere, to the nuclear dynamics (e.g., scattering and fragmentation processes) and electronic structure of weakly interacting systems by applying both state-ofthe-art ab initio methods and DFT-based approaches. Next, she carried out postdoctoral work at the University of Bologna, Italy, and at the University of Florida, USA. She also held Invited Professor fellowships at the University Paris-Est in France. She was coordinator of the National (co-funded FEDER) project NANOABINIT (Multiscale ab initio-assisted modelling of quantum fluids and molecular processes at the nanoscale), Grant. No. MAT2016- 75354-P. She has supervised PhD students and co-authored about 100 peer-reviewed publications in a number of frontier areas ( As reflected in the authorships of her publications, she has been a highly active networker and the architect of numerous scientific collaborations with both theoretical and experimental groups. She was Management Committee Member of the COST Action CM1002 “Convergent Distributed Environment for Computational Spectroscopy” (CODECS) and one Working Group Leader of the COST Action CM1405 “Molecules in Motion” (MOLIM). During the last few years, the focus of de Lara-Castells’ research has been on a first-principles multi-scale approach to molecular systems under confinement, going from the lowtemperature physics of quantum clusters in carbon nanotubes, through (quantum and molecular dynamics) simulations of helium droplet-mediated synthesis and surface deposition processes of, e.g., metal nanoparticles, to the stability, optical properties, and(photo-)reactivity of surface-supported subnanometric metal clusters interacting with the environment. At present, María Pilar de Lara-Castells is Chair of the COST Action CA21101 “Confined Molecular Systems: From a New Generation of Materials to the Stars” (COSY) as well as Principal Investigator of the National Project COSYES, Grant. No. PID2020-117605GB-I00 and a Project within the Marie Skłodowska–Curie Actions Doctoral Network (MSCA DN) PHYMOL: Physics, Accuracy and Machine Learning: Towards the next generation of Molecular Potentials (

Three Selected Publications:

  1. María Pilar de Lara-Castells and Jeffrey L. Krause. “Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface”. Chemical Physics Letters, 354, 2002,483–490.
  2. María Pilar de Lara-Castells and Alexander O. Mitrushchenkov. “From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a Carbon Nanotube of 1 nm Diameter”. Journal of Physical Review Letters, 11, 2020, 5081–5086. https://doi.org10.1021/acs.jpclett.0c01432.
  3. María Pilar de Lara-Castells. “First-principles modelling of the new generation of subnanometric metal clusters: Recent case studies”. Journal of Colloid and Interface Science, 612, 2022, 737–759. Feature article.
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