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

Informazioni relative al progetto

PHYMOL

ID dell’accordo di sovvenzione: 101073474

DOI

10.3030/101073474

Data della firma CE 15 Luglio 2022

Data di avvio 1 Febbraio 2023

Data di completamento 31 Gennaio 2027

Finanziato da

• Marie Skłodowska-Curie Actions (MSCA)

Costo totale

Nessun dato

Contributo UE

€ 2 526 076,80

Coordinato da

UNIWERSYTET MIKOLAJA KOPERNIKA
Poland

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Risultati finali

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.

Pubblicazioni

Peer reviewed articles (10)

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

Autori: 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
Pubblicato in: Chemistry – A European Journal, Numero 29, 2023, ISSN 0947-6539
Editore: Wiley
DOI: 10.1002/chem.202301517

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

Autori: María Pilar de Lara‐Castells
Pubblicato in: Small Structures, Numero 5, 2024, ISSN 2688-4062
Editore: Wiley
DOI: 10.1002/sstr.202400147

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

Autori: Jaime Garrido-Aldea, María Pilar de Lara-Castells
Pubblicato in: Physical Chemistry Chemical Physics, Numero 24, 2024, ISSN 1463-9076
Editore: Royal Society of Chemistry (RSC)
DOI: 10.1039/D2CP02169B

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

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

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

Autori: Katarzyna M. Krupka, María Pilar de Lara-Castells
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, ISSN 1463-9076
Editore: 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

Autori: Berta Fernández, María Pilar de Lara-Castells
Pubblicato in: Physical Chemistry Chemical Physics, Numero 24, 2024, ISSN 1463-9076
Editore: 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

Autori: Alexander O. Mitrushchenkov, María Pilar de Lara‐Castells
Pubblicato in: ChemPhysChem, Numero 24, 2023, ISSN 1439-4235
Editore: Wiley
DOI: 10.1002/cphc.202300317

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

Autori: Lenard L. Carroll, Lyudmila V. Moskaleva, María Pilar de Lara-Castells
Pubblicato in: Physical Chemistry Chemical Physics, Numero 25, 2024, ISSN 1463-9076
Editore: Royal Society of Chemistry (RSC)
DOI: 10.1039/d2cp05843j

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

Autori: Berta Fernández, Martí Pi, María Pilar de Lara-Castells
Pubblicato in: Physical Chemistry Chemical Physics, Numero 25, 2024, ISSN 1463-9076
Editore: 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

Autori: Katarzyna M. Krupka, Agnieszka Krzemińska, María Pilar de Lara-Castells
Pubblicato in: RSC Advances, Numero 14, 2024, ISSN 2046-2069
Editore: 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)

Autori: Alexander O. Mitrushchenkov, María Pilar de Lara‐Castells
Pubblicato in: ChemPhysChem, Numero 24, 2023, ISSN 1439-4235
Editore: Wiley
DOI: 10.1002/cphc.202300638

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

Autori: María Pilar de Lara‐Castells
Pubblicato in: Small Structures, Numero 5, 2024, ISSN 2688-4062
Editore: Wiley
DOI: 10.1002/sstr.202470048

Inside front cover

Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, ISSN 1463-9076
Editore: 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)

Autori: 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
Pubblicato in: Chemistry – A European Journal, Numero 29, 2023, ISSN 0947-6539
Editore: Wiley
DOI: 10.1002/chem.202302209

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

Autori: Alexander O. Mitrushchenkov, María Pilar de Lara‐Castells
Pubblicato in: ChemPhysChem, Numero 24, 2023, ISSN 1439-4235
Editore: Wiley
DOI: 10.1002/cphc.202300637