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Computational Chemistry, Molecular magnetism, Electronic structure, Single Molecule Magnets, Organic radicals
Spain

Biography

Physical chemist experienced in the theoretical, computational and spectroscopic aspects of molecular magnetism.

Currently I am an Ikerbasque Research Associate Professor at the University of Basque country & DIPC, working on strategies to introduce and control magnetic properties in organic molecules.

Activities

Employment (4)

University of the Basque Country: Donostia, Gipuzkoa, ES

2024-06-01 to present | Ikerbasque Research Associate (Faculty of Chemistry)
Employment
Source: Self-asserted source
Reta, D.

University of the Basque Country: Donostia, Gipuzkoa, ES

2021-11-01 to 2024-06-01 | Ikerbasque Research Fellow (Faculty of Chemistry)
Employment
Source: Self-asserted source
Reta, D.

Universitat de Barcelona: Barcelona, Catalunya, ES

2021-04-01 to 2021-10-31 | Beatriu de Pinos Fellow (Department of Inorganic and Organic Chemistry)
Employment
Source: Self-asserted source
Reta, D.

University of Manchester: Manchester, Manchester, GB

2016-03-11 to 2021-04-19 | Research Associate (Department of Chemistry)
Employment
Source: Self-asserted source
Reta, D.

Education and qualifications (3)

Universitat de Barcelona: Barcelona, Catalunya, ES

2012-09-01 to 2016-01-22 | PhD in Theoretical and Computational Chemistry (Physical Chemistry)
Education
Source: Self-asserted source
Reta, D.

Universitat de Barcelona Facultad de Física: Barcelona, Catalunya, ES

2011-09 to 2012-07 | Master/Nanoscience and Nanotechnology
Education
Source: Self-asserted source
Reta, D.

Universidad de Navarra Facultad de Ciencias: Pamplona, Navarra, ES

2007-09 to 2011-07 | Chemistry
Education
Source: Self-asserted source
Reta, D.

Professional activities (2)

Real Sociedad Española de Química: Madrid, ES

2023 to present
Membership
Source: Self-asserted source
Reta, D.

Royal Society of Chemistry: London, London, GB

2018 to 2022 | MRSC
Membership
Source: Self-asserted source
Reta, D.

Funding (7)

RadicalProtON

2024-01 to 2029-01 | Grant
European Commission (Brussels, BE)
GRANT_NUMBER: 101116089
Source: Self-asserted source
Reta, D.

A Coordination Chemistry Approach for Quantum Computers

2023-07 to 2027-07 | Grant
IKUR Quantum Technologies (Bilbao, ES)
Source: Self-asserted source
Reta, D.

Kimika Teorikoa: Conceptos y Simulaciones en (Foto)Quimica, (Bio)Polimeros y Materiales Avanzados

2022-06 to 2025-06 | Grant
Basque Government (Vitoria-Gasteiz, ES)
GRANT_NUMBER:

IT1584-22

Source: Self-asserted source
Reta, D.

Radically Organic: rethinking molecular magnetism

2021-11 to 2026-10 | Contract
Ikerbasque, Basque Foundation for Science (Donostia, Gipuzkoa, ES)
Source: Self-asserted source
Reta, D.

REALIZATION OF LIGHT-TRIGGERED SPIN-BASED MOLECULAR QUANTUM GATES

2021-04 to 2024-04 | Grant
Generalitat de Catalunya (Barcelona, Catalunya, ES)
GRANT_NUMBER:

2019 BP 00015

Source: Self-asserted source
Reta, D.

Designing Highly Axial Lanthanide Single Molecule Magnets

2016-07 to 2019-11 | Grant
Engineering and Physical Sciences Research Council (Manchester, GB)
GRANT_NUMBER: EP/P002560/1
Source: Self-asserted source
Reta, D.

Theoretical and computational investigation of molecular magnets and extended systems as candidates of exotic nanomaterials with useful properties

2012-09 to 2016-01 | Grant
Ministerio de Economía y Competitividad (Barcelona, ES)
GRANT_NUMBER:

PRI-PIBIN-2011-1028

Source: Self-asserted source
Reta, D.

Works (50)

Modulated spin dynamics of [Co2] coordination helicates via differential strand composition

Dalton Transactions
2024 | Journal article
Contributors: Leoní A. Barrios; Nuria Capó; Hanae Boulehjour; Daniel Reta; Inés Tejedor; Olivier Roubeau; Guillem Aromí
Source: check_circle
Crossref

Promoting exchange coupling in (CpiPr5)2Gd2X3 complexes

Chemical Communications
2024 | Journal article
Contributors: Grégoire David; Boris Le Guennic; Daniel Reta
Source: check_circle
Crossref

Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes

2024-12-13 | Preprint
Contributors: Matthew Stevens; Yu Liu; Rebecca Hawker; Luis Lezama; Daniel Reta; Fabrizio Ortu
Source: check_circle
Crossref

Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets

Nature Communications
2024-01-12 | Journal article
Contributors: Andrea Mattioni; Jakob K. Staab; William J. A. Blackmore; Daniel Reta; Jake Iles-Smith; Ahsan Nazir; Nicholas F. Chilton
Source: check_circle
Crossref

Spin–phonon coupling and magnetic relaxation in single-molecule magnets

Chemical Society Reviews
2023 | Journal article
Contributors: Jon G. C. Kragskow; Andrea Mattioni; Jakob K. Staab; Daniel Reta; Jonathan M. Skelton; Nicholas F. Chilton
Source: check_circle
Crossref

Closely Related Organometallic Er(III) Single-Molecule Magnets with Sizably Different Relaxation Times of Quantum Tunneling of Magnetization

Crystal Growth & Design
2023-01-04 | Journal article
Part of ISSN: 1528-7483
Part of ISSN: 1528-7505
Contributors: Tianjiao Xue; You-Song Ding; Daniel Reta; Qi-Wei Chen; Xiaofei Zhu; zhiping Zheng
Source: Self-asserted source
Reta, D.

Slow magnetic relaxation in Fe(<scp>ii</scp>) <i>m</i>-terphenyl complexes

Dalton Transactions
2022 | Journal article | Author
Part of ISSN: 1477-9226
Part of ISSN: 1477-9234
Contributors: Andrew Valentine; Ana M. Geer; Toby J. Blundell; Will Tovey; Matthew Cliffe; E. Stephen Davies; Stephen P. Argent; William Lewis; Jonathan McMaster; Laurence Taylor et al.
Source: Self-asserted source
Reta, D.

Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates

Chemical Science
2022 | Journal article
Contributors: Diamantoula Maniaki; Diego Garay-Ruiz; Leoní A. Barrios; Daniel O. T. A. Martins; David Aguilà; Floriana Tuna; Daniel Reta; Olivier Roubeau; Carles Bo; Guillem Aromí
Source: check_circle
Crossref

Ultrahard magnetism from mixed-valence dilanthanide complexes with metal-metal bonding

Science
2022-01-14 | Journal article
Contributors: Colin A. Gould; K. Randall McClain; Daniel Reta; Jon G. C. Kragskow; David A. Marchiori; Ella Lachman; Eun-Sang Choi; James G. Analytis; R. David Britt; Nicholas F. Chilton et al.
Source: check_circle
Crossref

Studies of the Temperature Dependence of the Structure and Magnetism of a Hexagonal-Bipyramidal Dysprosium(III) Single-Molecule Magnet

Inorganic Chemistry
2022-01-10 | Journal article
Contributors: You-Song Ding; William J. A. Blackmore; Yuan-Qi Zhai; Marcus J. Giansiracusa; Daniel Reta; Inigo Vitorica-Yrezabal; Richard E. P. Winpenny; Nicholas F. Chilton; Yan-Zhen Zheng
Source: check_circle
Crossref

Eight coordinated mononuclear dysprosium complexes of heptadentate aminophenol ligands: the influence of the phenol substituents and the ancillary donors on the magnetic relaxation

Dalton Transactions
2021 | Journal article
Part of ISSN: 1477-9226
Part of ISSN: 1477-9234
Source: Self-asserted source
Reta, D.
grade
Preferred source (of 2)‎

A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets

The Journal of Physical Chemistry Letters
2021-09-16 | Journal article
Contributors: Elena Garlatti; Alessandro Chiesa; Pietro Bonfà; Emilio Macaluso; Ifeanyi J. Onuorah; Vijay S. Parmar; You-Song Ding; Yan-Zhen Zheng; Marcus J. Giansiracusa; Daniel Reta et al.
Source: check_circle
Crossref

Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets

Journal of the American Chemical Society
2021-04-21 | Journal article
Contributors: Daniel Reta; Jon G. C. Kragskow; Nicholas F. Chilton
Source: check_circle
Crossref

A double-dysprosocenium single-molecule magnet bound together with neutral ligands

Chemical Communications
2020 | Journal article
Contributors: Peter Evans; Daniel Reta; Conrad A. P. Goodwin; Fabrizio Ortu; Nicholas F. Chilton; David P. Mills
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Opening magnetic hysteresis by axial ferromagnetic coupling: from mono‐decker to double‐decker metallacrown

Angewandte Chemie International Edition
2020-11-20 | Journal article
Part of ISSN: 1433-7851
Part of ISSN: 1521-3773
Source: Self-asserted source
Reta, D.

Extraction of “hidden” relaxation times from AC susceptibility data

Chemistry Squared
2020-09-30 | Journal article
Contributors: Nicholas F. Chilton; Daniel Reta
Source: check_circle
Crossref

Strangely attractive: Collaboration and feedback in the field of molecular magnetism

International Journal of Quantum Chemistry
2020-07-15 | Journal article
Contributors: Conrad A. P. Goodwin; Fabrizio Ortu; Daniel Reta
Source: check_circle
Crossref

Enhancing Magnetic Hysteresis in Single-Molecule Magnets by Ligand Functionalization

Chem
2020-05 | Journal article
Part of ISSN: 2451-9294
Source: Self-asserted source
Reta, D.

Understanding magnetic relaxation in single-ion magnets with high blocking temperature

Physical Review B
2020-05-04 | Journal article
Part of ISSN: 2469-9950
Part of ISSN: 2469-9969
Source: Self-asserted source
Reta, D.

A Study of Magnetic Relaxation in Dysprosium(III) Single‐Molecule Magnets

Chemistry – A European Journal
2020-02-19 | Journal article
Part of ISSN: 0947-6539
Part of ISSN: 1521-3765
Source: Self-asserted source
Reta, D.

Reversible uptake of sulfur-containing gases by single crystals of a Cr8 metallacrown

Dalton Transactions
2019 | Journal article
Contributors: Iñigo J. Vitórica-Yrezábal; Daniel Florin Sava; Daniel Reta; Grigore A. Timco; Richard E. P. Winpenny
Source: check_circle
Crossref

Slow magnetic relaxation in a {EuCu5} metallacrown

Dalton Transactions
2019 | Journal article
Contributors: Jin Wang; Ze-Yu Ruan; Quan-Wen Li; Yan-Cong Chen; Guo-Zhang Huang; Jun-Liang Liu; Daniel Reta; Nicholas F. Chilton; Zhen-Xing Wang; Ming-Liang Tong
Source: check_circle
Crossref

Studies of hysteresis and quantum tunnelling of the magnetisation in dysprosium(iii) single molecule magnets

Dalton Transactions
2019 | Journal article
Contributors: Fabrizio Ortu; Daniel Reta; You-Song Ding; Conrad A. P. Goodwin; Matthew P. Gregson; Eric J. L. McInnes; Richard E. P. Winpenny; Yan-Zhen Zheng; Stephen T. Liddle; David P. Mills et al.
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Uncertainty estimates for magnetic relaxation times and magnetic relaxation parameters

Physical Chemistry Chemical Physics
2019 | Journal article
Contributors: Daniel Reta; Nicholas F. Chilton
Source: check_circle
Crossref

Bis-Monophospholyl Dysprosium Cation Showing Magnetic Hysteresis at 48 K

Journal of the American Chemical Society
2019-12-18 | Journal article
Contributors: Peter Evans; Daniel Reta; George F.S. Whitehead; Nicholas F. Chilton; David P. Mills
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Biradical Formation by Deprotonation in Thiazole-Derivatives: The Hidden Nature of Dasatinib

2019-11-06 | Other
Contributors: Carlos Heras; Daniel Reta; Rosendo Valero; Guillermo Albareda; Nicholas Chilton; Alistair Fielding; Iberio de P. R Moreira; Josep Maria Bofill; Francisco Lopez Calahorra
Source: check_circle
Crossref

Light Lanthanide Metallocenium Cations Exhibiting Weak Equatorial Anion Interactions

Chemistry – A European Journal
2019-06-07 | Journal article
Contributors: Jingjing Liu; Daniel Reta; Jake A. Cleghorn; Yu Xuan Yeoh; Fabrizio Ortu; Conrad A. P. Goodwin; Nicholas F. Chilton; David P. Mills
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Terbocenium: completing a heavy lanthanide metallocenium cation family with an alternative anion abstraction strategy

Chemical Communications
2018 | Journal article
Contributors: Conrad A. P. Goodwin; Daniel Reta; Fabrizio Ortu; Jingjing Liu; Nicholas F. Chilton; David P. Mills
Source: check_circle
Crossref

Field- and temperature-dependent quantum tunnelling of the magnetisation in a large barrier single-molecule magnet

Nature Communications
2018-08-07 | Journal article
Part of ISSN: 2041-1723
Contributors: You-Song Ding; Ke-Xin Yu; Daniel Reta; Fabrizio Ortu; Richard E. P. Winpenny; Yan-Zhen Zheng; Nicholas F. Chilton
Source: Self-asserted source
Reta, D. via Crossref Metadata Search

Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes

The Journal of Physical Chemistry A
2018-04-05 | Journal article
Contributors: Ramon Costa; Daniel Reta; Ibério de P. R. Moreira; Francesc Illas
Source: check_circle
Crossref

Calix[n]arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects

Physical Chemistry Chemical Physics
2017 | Journal article
WOSUID:

WOS:000410585900074

Contributors: Reta, Daniel; Moreira, Iberio de P. R.; Illas, Francesc
Source: Self-asserted source
Reta, D. via ResearcherID

Design of multi-functional 2D open-shell organic networks with mechanically controllable properties

Chemical Science
2017 | Journal article
WOSUID:

WOS:000395428300020

Contributors: Alcon, Isaac; Reta, Daniel; Moreira, Iberio de P. R.; Bromley, Stefan T.
Source: Self-asserted source
Reta, D. via ResearcherID

Molecular magnetic hysteresis at 60 kelvin in dysprosocenium

Nature
2017 | Journal article
WOSUID:

WOS:000408279000035

Contributors: Oodwin, Conrad A. P. G.; Ortu, Fabrizio; Reta, Daniel; Chilton, Nicholas F.; Mills, David P.
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Redox-Induced Gating of the Exchange Interactions in a Single Organic Diradical.

ACS nano
2017 | Journal article
WOSUID:

MEDLINE:28494146

Contributors: Gaudenzi, Rocco; de Bruijckere, Joeri; Reta, Daniel; Moreira, Iberio de P R; Rovira, Concepcio; Veciana, Jaume; van der Zant, Herre S J; Burzuri, Enrique
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Synthesis and Electronic Structures of Heavy Lanthanide Metallocenium Cations

Journal of the American Chemical Society
2017-12-27 | Journal article
Contributors: Conrad A. P. Goodwin; Daniel Reta; Fabrizio Ortu; Nicholas F. Chilton; David P. Mills
Source: check_circle
Crossref

The performance of density functional theory for the description of ground and excited state properties of inorganic and organometallic uranium compounds

Journal of Organometallic Chemistry
2017-09 | Journal article
Contributors: Daniel Reta; Fabrizio Ortu; Simon Randall; David P. Mills; Nicholas F. Chilton; Richard E.P. Winpenny; Louise Natrajan; Bryan Edwards; Nikolas Kaltsoyannis
Source: Self-asserted source
Reta, D. via Crossref Metadata Search

Exchange Coupling Inversion in a High-Spin Organic Triradical Molecule.

Nano letters
2016 | Journal article
WOSUID:

MEDLINE:26862681

Contributors: Gaudenzi, R; Burzuri, E; Reta, D; Moreira, I de P R; Bromley, S T; Rovira, C; Veciana, J; van der Zant, H S J
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Helical Folding-Induced Stabilization of Ferromagnetic Polyradicals Based on Triarylmethyl Radical Derivatives

Journal of the American Chemical Society
2016 | Journal article
WOSUID:

WOS:000375244700022

Contributors: Reta Maneru, Daniel; Moreira, Iberio de P. R.; Illas, Francesc
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches.

Journal of chemical theory and computation
2016 | Journal article
WOSUID:

MEDLINE:27231983

Contributors: Reta, Daniel; Moreira, Iberio de P R; Illas, Francesc
Source: Self-asserted source
Reta, D. via ResearcherID

Discovery of the K-4 Structure Formed by a Triangular pi Radical Anion

Journal of the American Chemical Society
2015 | Journal article
WOSUID:

WOS:000357062000018

Contributors: Mizuno, Asato; Shuku, Yoshiaki; Suizu, Rie; Matsushita, Michio M.; Tsuchiizu, Masahisa; Reta Maneru, Daniel; Illas, Francesc; Robert, Vincent; Awaga, Kunio
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Handling Magnetic Coupling in Trinuclear Cu(II) Complexes

Journal of Chemical Theory and Computation
2015 | Journal article
WOSUID:

WOS:000359500000014

Contributors: Reta Maneru, Daniel; Costa, Ramon; Guix Marquez, Meritxell; Moreira, Iberio de P. R.; Illas, Francesc
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Spin Adapted versus Broken Symmetry Approaches in the Description of Magnetic Coupling in Heterodinuclear Complexes

Journal of Chemical Theory and Computation
2015 | Journal article
WOSUID:

WOS:000350918300018

Contributors: Costa, Ramon; Valero, Rosendo; Reta Maneru, Daniel; Moreira, Iberio de P. R.; Illas, Francesc
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Triplet-singlet gap in structurally flexible organic diradicals

Theoretical Chemistry Accounts
2015 | Journal article
WOSUID:

WOS:000352089700002

Contributors: Reta Maneru, Daniel; Moreira, Iberio de P. R.; Illas, Francesc
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Characterization of a Robust Co-II Fluorescent Complex Deposited Intact On HOPG

Chemistry-a European Journal
2014 | Journal article
WOSUID:

WOS:000340469800035

Contributors: Jose Heras-Ojea, Maria; Reta Maneru, Daniel; Rosado, Lidia; Zuazo, Juan Rubio; Castro, German R.; Tewary, Subrata; Rajaraman, Gopalan; Aromi, Guillem; Jimenez, Erika; Sanudo, E. Carolina
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Identifying atomic sites in N-doped pristine and defective graphene from ab initio core level binding energies

Carbon
2014 | Journal article
WOSUID:

WOS:000337985300019

Contributors: Pueyo Bellafont, Noelia; Reta Maneru, Daniel; Illas, Francesc
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Nanoparticles of Ni(II) and Co(II) metallo-organic molecular materials

Journal of Nanoparticle Research
2014 | Journal article
EID:

2-s2.0-84890832562

Contributors: Heras Ojea, M.J.; Pons Balagué, A.; Reta Mañeru, D.; Carolina Sañudo, E.
Source: Self-asserted source
Reta, D. via Scopus - Elsevier

The Triplet-Singlet Gap in the m-Xylylene Radical: A Not So Simple One

Journal of Chemical Theory and Computation
2014 | Journal article
WOSUID:

WOS:000330142400032

Contributors: Maneru, Daniel Reta; Pal, Arun K.; Moreira, Iberio de P. R.; Datta, Sambhu N.; Illas, Francesc
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals

Theoretical Chemistry Accounts
2014 | Journal article
WOSUID:

WOS:000332739200001

Contributors: Pal, Arun K.; Reta Maneru, Daniel; Latif, Iqbal A.; Moreira, Iberio de P. R.; Illas, Francesc; Datta, Sambhu N.
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Microwave assisted synthesis in coordination chemistry

Polyhedron
2013 | Journal article
WOSUID:

WOS:000318747100096

Contributors: Pons-Balague, Alba; Heras Ojea, Maria Jose; Ledezma-Gairaud, Marisol; Reta Maneru, Daniel; Teat, Simon J.; Sanchez Costa, Jose; Aromi, Guillem; Carolina Sanudo, E.
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

New nanostructured materials: Nanostructuration of a fluorescent magnet based on acridine yellow

Polyhedron
2013 | Journal article
WOSUID:

WOS:000327685100021

Contributors: Reta Maneru, Daniel; Heras Ojea, Maria Jose; Rosado, Lidia; Aromi, Guillem; Zuazo, Juan; Castro, German; Carolina Sanudo, E.
Source: Self-asserted source
Reta, D. via ResearcherID
grade
Preferred source (of 2)‎

Peer review (4 reviews for 2 publications/grants)

Review activity for Inorganic chemistry. (2)
Review activity for Nature communications (2)