María Pilar de Lara-Castells

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Tenured Researcher (Group Leader), Professor of Theoretical Chemistry

Consejo Superior de Investigaciones Cientificas

Spain

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About

María Pilar de Lara-Castells is a Tenured Researcher and Professor of Theoretical Chemistry at the Consejo Superior de Investigaciones Cientificas, Spain. Her research focuses on the functionalization of zeolite-encapsulated metal clusters, particularly in understanding their molecular-level behavior through advanced computational methods. Recent publications highlight her work on subnanometric metal clusters and their interactions, contributing significantly to the field of theoretical chemistry.

Recent Grants

Grant: Close

CONFINED MOLECULAR SYSTEMS (COSYES)

Open Date: 2021-09-01

Close Date: 2025-08-01

Grant: Close

MODELIZACIONES AB-INITIO MULTI-ESCALA: FLUIDOS CUANTICOS Y PROCESOS MOLECULARES A LA NANOESCALA

Open Date: 2016-12-01

Close Date: 2020-12-01

Grant: Close

Estudio mecano-cuántico de la fotoquímica y control de moléculas en superficies de óxidos metálicos y de metales

Open Date: 2007-08-01

Close Date: 2008-12-01

Grant: Close

Simulación de la fotorreactividad molecular en superficies de semiconductores

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Close Date:

Articles (19)

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2022

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2022

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2022

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2021

Collaborators (6)

Agnieszka Krzemińska

Assistant Professor

Lodz University of Technology

POLAND

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M. Arturo López-Quintela

Profesor Dr.

Universidade de Santiago de Compostela

SPAIN

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Cristina Puzzarini

Professore Ordinario

University of Bologna

ITALY

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Andreas Hauser

Associate Professor

Graz University of Technology

AUSTRIA

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Vlasta Bonačić-Koutecký

CROATIA

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Berta Fernández

Professor

Universidade de Santiago de Compostela

SPAIN

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María Pilar de Lara-Castells

Research Interests

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About

Recent Grants

Articles (19)

Functionalization of zeolite-encapsulated Cu5 clusters as visible-light photoactive sub-nanomaterials

A practical post-Hartree-Fock approach describing open-shell metal cluster-support interactions. Application to Cu3 adsorption on benzene/coronene

An Ab Initio Journey toward the Molecular‐Level Understanding and Predictability of Subnanometric Metal Clusters

An Ab Initio Journey toward the Molecular-Level Understanding and Predictability of Subnanometric Metal Clusters

An Ab Initio Journey toward the Molecular‐Level Understanding and Predictability of Subnanometric Metal Clusters

Support effects on conical intersections of Jahn–Teller fluxional metal clusters on the sub-nanoscale

Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale

Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species

Stability and Reversible Oxidation of Sub‐Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling**

High‐level Ab Initio Evidence of Bipyramidal Cu5 Clusters as Fluxional Jahn‐Teller Molecules

Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamics

Front Cover: High‐level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn‐Teller molecules (ChemPhysChem 19/2023)

Cover Profile: High‐level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn‐Teller molecules

High-level ab initio evidence of bipyramidal Cu<sub>5</sub> clusters as fluxional Jahn-Teller molecules

Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: ab initio evidences in (Cu5–Cu5)n (n < 3) cases

First-principles modelling of the new generation of subnanometric metal clusters: recent case studies

First-principles modelling of the new generation of subnanometric metal clusters: Recent case studies

Aggregation and support effects in the oxidation of fluxional atomic metal clusters. The paradigmatic Cu5 case

Mini Review: Quantum Confinement of Atomic and Molecular Clusters in Carbon Nanotubes

Collaborators (6)

Agnieszka Krzemińska

M. Arturo López-Quintela

Cristina Puzzarini

Andreas Hauser

Vlasta Bonačić-Koutecký

Berta Fernández

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