Physics, Accuracy and Machine Learning: Towards the next-generation of Molecular Potentials

Project Information

PHYMOL

Grant agreement ID: 101073474

DOI

10.3030/101073474

EC signature date 15 July 2022

Start date 1 February 2023

End date 31 January 2027

Funded under

• Marie Skłodowska-Curie Actions (MSCA)

Total cost

No data

EU contribution

€ 2 526 076,80

Coordinated by

UNIWERSYTET MIKOLAJA KOPERNIKA
Poland

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Websites, patent fillings, videos etc. (1)

Project Website

Documents, reports (3)

Year 1 Scientific Report WP1

First research report detailing research done in year 1 and plans for the next year.

Year 1 Scientific Report WP2

Report on research done in year 1

Year 1 Scientific Report WP3

First scientific report for research done in year 1

Other (1)

Hiring Administrator

Ensure that PHYMOL has an administrator hired.

Publications

Peer reviewed articles (10)

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

Author(s): David Buceta, Shahana Huseyinova, Miguel Cuerva, Héctor Lozano, Lisandro J. Giovanetti, José M. Ramallo‐López, Patricia López‐Caballero, Alexandre Zanchet, Alexander O. Mitrushchenkov, Andreas W. Hauser, Giampaolo Barone, Cristián Huck‐Iriart, Carlos Escudero, Juan Carlos Hernández‐Garrido, José Juan Calvino, Miguel López‐Haro, María Pilar de Lara‐Castells, Félix G. Requejo, M. Arturo López‐Quintela
Published in: Chemistry – A European Journal, Issue 29, 2023, ISSN 0947-6539
Publisher: Wiley
DOI: 10.1002/chem.202301517

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

Author(s): María Pilar de Lara‐Castells
Published in: Small Structures, Issue 5, 2024, ISSN 2688-4062
Publisher: Wiley
DOI: 10.1002/sstr.202400147

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

Author(s): Jaime Garrido-Aldea, María Pilar de Lara-Castells
Published in: Physical Chemistry Chemical Physics, Issue 24, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/D2CP02169B

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

Author(s): María Pilar de Lara-Castells, Cristina Puzzarini, Vlasta Bonačić-Koutecký, M. Arturo López-Quintela, Stefan Vajda
Published in: Physical Chemistry Chemical Physics, Issue 25, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/D3CP90063K

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

Author(s): Katarzyna M. Krupka, María Pilar de Lara-Castells
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/d4cp03271c

Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: <i>ab initio</i> evidences in (Cu₅–Cu₅)_<i>n</i> (<i>n</i> &lt; 3) cases

Author(s): Berta Fernández, María Pilar de Lara-Castells
Published in: Physical Chemistry Chemical Physics, Issue 24, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/D2CP03537E

High‐level <i>ab initio</i> evidence of bipyramidal Cu₅ clusters as fluxional Jahn‐Teller molecules

Author(s): Alexander O. Mitrushchenkov, María Pilar de Lara‐Castells
Published in: ChemPhysChem, Issue 24, 2023, ISSN 1439-4235
Publisher: Wiley
DOI: 10.1002/cphc.202300317

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

Author(s): Lenard L. Carroll, Lyudmila V. Moskaleva, María Pilar de Lara-Castells
Published in: Physical Chemistry Chemical Physics, Issue 25, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/d2cp05843j

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

Author(s): Berta Fernández, Martí Pi, María Pilar de Lara-Castells
Published in: Physical Chemistry Chemical Physics, Issue 25, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/d3cp01303k

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

Author(s): Katarzyna M. Krupka, Agnieszka Krzemińska, María Pilar de Lara-Castells
Published in: RSC Advances, Issue 14, 2024, ISSN 2046-2069
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/d4ra05401f

Other (5)

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

Author(s): Alexander O. Mitrushchenkov, María Pilar de Lara‐Castells
Published in: ChemPhysChem, Issue 24, 2023, ISSN 1439-4235
Publisher: Wiley
DOI: 10.1002/cphc.202300638

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

Author(s): María Pilar de Lara‐Castells
Published in: Small Structures, Issue 5, 2024, ISSN 2688-4062
Publisher: Wiley
DOI: 10.1002/sstr.202470048

Inside front cover

Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, ISSN 1463-9076
Publisher: Royal Society of Chemistry (RSC)
DOI: 10.1039/D4CP90200A

Cover Feature: Stability and Reversible Oxidation of Sub‐Nanometric Cu₅ Metal Clusters: Integrated Experimental Study and Theoretical Modeling (Chem. Eur. J. 49/2023)

Author(s): David Buceta, Shahana Huseyinova, Miguel Cuerva, Héctor Lozano, Lisandro J. Giovanetti, José M. Ramallo‐López, Patricia López‐Caballero, Alexandre Zanchet, Alexander O. Mitrushchenkov, Andreas W. Hauser, Giampaolo Barone, Cristián Huck‐Iriart, Carlos Escudero, Juan Carlos Hernández‐Garrido, José Juan Calvino, Miguel López‐Haro, María Pilar de Lara‐Castells, Félix G. Requejo, M. Arturo López‐Quintela
Published in: Chemistry – A European Journal, Issue 29, 2023, ISSN 0947-6539
Publisher: Wiley
DOI: 10.1002/chem.202302209

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

Author(s): Alexander O. Mitrushchenkov, María Pilar de Lara‐Castells
Published in: ChemPhysChem, Issue 24, 2023, ISSN 1439-4235
Publisher: Wiley
DOI: 10.1002/cphc.202300637