María Pilar de Lara-Castells
Dr. María Pilar de Lara-Castells is a theoretical chemist and an expert in computational chemistry and spectroscopy, molecular physics, and materials science. After obtaining her doctorate at the Universidad Autónoma de Madrid, Spain, she carried out postdoctoral work atthe University of Bologna, Italy, and at the University of Florida, USA. Also, she held Invited Full Professor Fellowships at the University Paris-Est of Marne-la-Vallée in France. She currently holds a permanent researcher position at the Institute of Fundamental Physics of the Spanish National Research Council (CSIC), leading the AbinitSim Unit, having coordinated the FEDER co-funded national project entitled"Multiscale ab initio-assisted modelling of quantum fluids and molecular processes at the nanoscale" from December 2016 to June 2021, and being principal investigator of the project "COnfined molecular SYstems: The new generation of materials" (COSYES) from 1 September 2021 (to be developed till August 2025, GRANT NUMBER: PID2020-117605GB-I00).
Among Dr. de Lara-Castells' scientific achievements are:
(1) Pioneering first-principles studies of the interaction of molecular oxygen with titanium dioxide surfaces, including light-induced molecular photo-reactivity.
(2) The creation of a computational code (at Hartree-Fock level) to describe fermionic (3He) and bosonic (4He) atoms on an equal footing in small doped helium clusters, as well as its extension, in collaboration with Alexander O. Mitrushchenkov (Univ. Gustave Eiffel), to the "Full-Configuration-Interaction Nuclear Orbital Approach". Their application allowed to reveal novel fundamental knowledge on the phenomenon of molecular superfluidiy, including the key role of the nuclear spin statistics and the uncovering of persistent rotational superfluid flow. These efforts were re-conducted to a simultaneous treatment of electrons and nuclei and, more recently, to a nuclear spin and spatial symmetry-adapted method addressing quantum motion under carbon nanotube confinement.
(3) Having contributed to ab initio-based modelling in materials science, beyond density functional theory, including the development of innovative potential models describing intermolecular interactions as well as Hartree-Fock-based embedding cluster approaches.
(4) Having provided pioneering fundamental mechanistic understanding on the general helium droplet-mediated surface deposition (soft landing) of embedded species on surfaces.
(5) The prediction of the capability of subnanometer-sized coinage metal clusters to improve and extend towards the visible the optical response of semiconductor surfaces. The uncovering of a polarization phenomenon characterizing silver cluster-induced surface polarons. First principles explanations of the reasons why the smallest copper clusters are resistant to an irreversible oxidation.
From the very beginning of her career, Dr. de Lara-Castells has been a highly active networker and the architect of many international scientific collaborations with both theoretical and experimental groups. Thus, she played a very important role as working group leader inthe e-COST Action Molecules in Motion. Her quest for excellence in science has led to more than 95 publications in a number of frontier areas. At present, her major effort focuses on unraveling the properties of supported and unsupported clusters from first-principles through the creation of an European network of theoretical and experimental collaborators and a local research group named "AbinitSim Unit".
Among Dr. de Lara-Castells' scientific achievements are:
(1) Pioneering first-principles studies of the interaction of molecular oxygen with titanium dioxide surfaces, including light-induced molecular photo-reactivity.
(2) The creation of a computational code (at Hartree-Fock level) to describe fermionic (3He) and bosonic (4He) atoms on an equal footing in small doped helium clusters, as well as its extension, in collaboration with Alexander O. Mitrushchenkov (Univ. Gustave Eiffel), to the "Full-Configuration-Interaction Nuclear Orbital Approach". Their application allowed to reveal novel fundamental knowledge on the phenomenon of molecular superfluidiy, including the key role of the nuclear spin statistics and the uncovering of persistent rotational superfluid flow. These efforts were re-conducted to a simultaneous treatment of electrons and nuclei and, more recently, to a nuclear spin and spatial symmetry-adapted method addressing quantum motion under carbon nanotube confinement.
(3) Having contributed to ab initio-based modelling in materials science, beyond density functional theory, including the development of innovative potential models describing intermolecular interactions as well as Hartree-Fock-based embedding cluster approaches.
(4) Having provided pioneering fundamental mechanistic understanding on the general helium droplet-mediated surface deposition (soft landing) of embedded species on surfaces.
(5) The prediction of the capability of subnanometer-sized coinage metal clusters to improve and extend towards the visible the optical response of semiconductor surfaces. The uncovering of a polarization phenomenon characterizing silver cluster-induced surface polarons. First principles explanations of the reasons why the smallest copper clusters are resistant to an irreversible oxidation.
From the very beginning of her career, Dr. de Lara-Castells has been a highly active networker and the architect of many international scientific collaborations with both theoretical and experimental groups. Thus, she played a very important role as working group leader inthe e-COST Action Molecules in Motion. Her quest for excellence in science has led to more than 95 publications in a number of frontier areas. At present, her major effort focuses on unraveling the properties of supported and unsupported clusters from first-principles through the creation of an European network of theoretical and experimental collaborators and a local research group named "AbinitSim Unit".
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