Chemical Control of Vibronic Coupling for Magnetic Materials

Project Information

ContraVib

Grant agreement ID: 851504

DOI

10.3030/851504

Project closed

EC signature date 6 September 2019

Start date 1 February 2020

End date 31 July 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 945 994,00

EU contribution

€ 1 945 994,00

Coordinated by

THE UNIVERSITY OF MANCHESTER
United Kingdom

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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

Open Research Data Pilot (1)

Data Management Plan

Research data online.

Publications

Peer reviewed articles (43)

Influence of pressure on the structure, phonon spectrum and magnetic properties of a dysprosocenium Single Molecule Magnet

Author(s): V. S. Parmar, A. M. Thiel, R. Nabi, G. K. Gransbury, M. S. Norre, P. Evans, S. C. Corner, J. M. Skelton, N. F. Chilton, D. P. Mills and J. Overgaard
Published in: Chemical Communications, 2023, ISSN 1364-548X
Publisher: RSC
DOI: 10.1039/d2cc06722f

Structural Evolution of Paramagnetic Lanthanide Compounds in Solution Compared to Time- and Ensemble-Average Structures

Author(s): Barak Alnami, Jon G. C. Kragskow, Jakob K. Staab, Jonathan M. Skelton, Nicholas F. Chilton
Published in: Journal of the American Chemical Society, Issue 145, 2023, Page(s) 13632-13639, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c01342

Isolation of a Bent Dysprosium Bis(amide) Single-Molecule Magnet

Author(s): Jack Emerson-King, Gemma K. Gransbury, George F. S. Whitehead, Iñigo J. Vitorica-Yrezabal, Mathieu Rouzières, Rodolphe Clérac, Nicholas F. Chilton, David P. Mills
Published in: Journal of the American Chemical Society, Issue 146, 2024, Page(s) 3331-3342, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c12427

Insights into D 4h @metal-symmetry single-molecule magnetism: the case of a dysprosium-bis(boryloxide) complex

Author(s): Lewis R. Thomas-Hargreaves, David Hunger, Michal Kern, Ashley J. Wooles, Joris van Slageren, Nicholas F. Chilton, Stephen T. Liddle
Published in: Chemical Communications, Issue 57/6, 2021, Page(s) 733-736, ISSN 1359-7345
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cc07446b

Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets

Author(s): Jakob Staab, Nicholas Chilton
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 2969-2970, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c00239

Halobenzene Adducts of a Dysprosocenium Single-Molecule Magnet

Author(s): Sophie C. Corner, Gemma K. Gransbury, Iñigo J. Vitorica-Yrezabal, George F. S. Whitehead, Nicholas F. Chilton, David P. Mills
Published in: Inorganic Chemistry, Issue 63, 2024, Page(s) 9552-9561, ISSN 0020-1669
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.3c04105

Accurate and Efficient Spin–Phonon Coupling and Spin Dynamics Calculations for Molecular Solids

Author(s): Rizwan Nabi, Jakob K. Staab, Andrea Mattioni, Jon G. C. Kragskow, Daniel Reta, Jonathan M. Skelton, Nicholas F. Chilton
Published in: Journal of the American Chemical Society, 2023, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c06015

Exchange-induced spin polarization in a single magnetic molecule junction

Author(s): T. Pei, J. O. Thomas, S. Sopp, M.-Y. Tsang, N. Dotti, J. Baugh, N. F. Chilton, S. Cardona-Serra, A. Gaita-Ariño, H. L. Anderson and L. Bogani
Published in: Nature Communication, 2022, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-022-31909-w

Assessment of minimal active space CASSCF-SO methods for calculation of atomic Slater-Condon and spin-orbit coupling parameters in d- and f-block ions.

Author(s): Alvin J Walisinghe; Nicholas F. Chilton
Published in: Dalton Transaction, 2021, ISSN 1477-9234
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1dt02346b

Single Isomer Heterometallic {CrIII6MII2} Rings Templated by Tetramethylammonium

Author(s): R. T. R. Alotaibi, E. Little, J. M. Fowler, A. Brookfield, R. W. Adams, A. Achari, G. A. Timco, G. F. S. Whitehead, N. F. Chilton, R. R. Nair, D. Collison and R. E. P. Winpenny
Published in: Inorganic Chemistry, 2021, ISSN 0020-1669
Publisher: American Chemical Society

Isolation and electronic structures of derivatized manganocene, ferrocene and cobaltocene anions

Author(s): Conrad A. P. Goodwin, Marcus J. Giansiracusa, Samuel M. Greer, Hannah M. Nicholas, Peter Evans, Michele Vonci, Stephen Hill, Nicholas F. Chilton, David P. Mills
Published in: Nature Chemistry, Issue 13/3, 2021, Page(s) 243-248, ISSN 1755-4330
Publisher: Nature Publishing Group
DOI: 10.1038/s41557-020-00595-w

Metal–carbon bonding in early lanthanide substituted cyclopentadienyl complexes probed by pulsed EPR spectroscopy

Author(s): Lydia E. Nodaraki, Jingjing Liu, Ana-Maria Ariciu, Fabrizio Ortu, Meagan S. Oakley, Letitia Birnoschi, Gemma K. Gransbury, Philip J. Cobb, Jack Emerson-King, Nicholas F. Chilton, David P. Mills, Eric J. L. McInnes, Floriana Tuna
Published in: Chemical Science, Issue 15, 2024, Page(s) 3003-3010, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3sc06175b

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

Author(s): Andrea Mattioni, Jakob K. Staab, William J. A. Blackmore, Daniel Reta, Jake Iles-Smith, Ahsan Nazir, Nicholas F. Chilton
Published in: Nature Communications, Issue 15, 2024, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-023-44486-3

Magnetic exchange interactions in symmetric lanthanide dimetallics

Author(s): Marcus J. Giansiracusa, Susan Al-Badran, Andreas K. Kostopoulos, George F. S. Whitehead, Eric J. L. McInnes, David Collison, Richard E. P. Winpenny, Nicholas F. Chilton
Published in: Inorganic Chemistry Frontiers, Issue 7/20, 2020, Page(s) 3909-3918, ISSN 2052-1553
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0qi00854k

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

Author(s): Daniel Reta, Jon G. C. Kragskow, Nicholas F. Chilton
Published in: Journal of the American Chemical Society, Issue 143/15, 2021, Page(s) 5943-5950, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.1c01410

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

Author(s): 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
Published in: Inorganic Chemistry, Issue 4, 2022, ISSN 1520-510X
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.1c02779

Enhancing Magnetic Hysteresis in Single-Molecule Magnets by Ligand Functionalization

Author(s): Ke-Xin Yu, Jon G.C. Kragskow, You-Song Ding, Yuan-Qi Zhai, Daniel Reta, Nicholas F. Chilton, Yan-Zhen Zheng
Published in: Chem, Issue 6/7, 2020, Page(s) 1777-1793, ISSN 2451-9294
Publisher: Cell Press
DOI: 10.1016/j.chempr.2020.04.024

Intramolecular bridging strategies to suppress two-phonon Raman spin relaxation in dysprosocenium single-molecule magnets

Author(s): Jakob K. Staab, Md. Kholilur Rahman, Nicholas F. Chilton
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 17539-17548, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4cp01716a

Extraction of “hidden” relaxation times from AC susceptibility data

Author(s): Nicholas F. Chilton, Daniel Reta
Published in: Chemistry Squared, Issue 4, 2020, Page(s) 3, ISSN 2604-0794
Publisher: Science Squared
DOI: 10.28954/2020.csq.09.001

Taming Super-Reduced Bi₂^3–Radicals with Rare Earth Cations

Author(s): Peng Zhang, Rizwan Nabi, Jakob K. Staab, Nicholas F. Chilton, Selvan Demir
Published in: Journal of the American Chemical Society, Issue 145, 2023, Page(s) 9152-9163, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c01058

Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets

Author(s): Jakob K. Staab; Nicholas F. Chilton
Published in: Crossref, Issue 1, 2022, ISSN 1549-9626
Publisher: ACS
DOI: 10.1021/acs.jctc.2c00611

Determination of molecular hydration in solution <i>via</i> changes in magnetic anisotropy

Author(s): Marcus J. Giansiracusa, Michele Vonci, Yasmin L. Whyatt, Carys Williams, Kevin Mason, David Parker, Eric J. L. McInnes, Nicholas F. Chilton
Published in: Chemical Communications, Issue 59, 2024, Page(s) 4531-4534, ISSN 1359-7345
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3cc00601h

Measurement of the Quantum Tunnelling Gap in a Dysprosocenium Single-Molecule Magnet

Author(s): W. J. A. Blackmore, A. Mattioni, S. C. Corner, P. Evans, G. K. Gransbury, D. P. Mills and N. F. Chilton
Published in: J. Phys. Chem. Lett., 2023, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.3c00034

AtomAccess: A Predictive Tool for Molecular Design and Its Application to the Targeted Synthesis of Dysprosium Single-Molecule Magnets

Author(s): Gemma K. Gransbury, Sophie C. Corner, Jon G. C. Kragskow, Peter Evans, Hing Man Yeung, William J. A. Blackmore, George F. S. Whitehead, Iñigo J. Vitorica-Yrezabal, Meagan S. Oakley, Nicholas F. Chilton, David P. Mills
Published in: Journal of the American Chemical Society, Issue 145, 2023, Page(s) 22814-22825, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c08841

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

Author(s): E. Garlatti, A. Chiesa, P. Bonfà, E. Macaluso, I. Onuorah, V. Parmar, Y.-S. Ding, Y.-Z. Zheng, M. Giansiracusa, D. Reta, E. Pavarini, T. Guidi, D. P. Mills, N. F. Chilton, R. E. P. Winpenny, P. Santini and S. Carretta
Published in: Journal of Physical Chemistry Letters, 2021, ISSN 1948-7185
Publisher: American Chemical Society

Magnetic Properties and Second Harmonic Generation of Noncentrosymmetric Cyanido-Bridged Ln(III)–W(V) Assemblies

Author(s): Kunal Kumar, Olaf Stefanczyk, Nicholas F. Chilton, Koji Nakabayashi, Kenta Imoto, Richard E. P. Winpenny, Shin-ichi Ohkoshi
Published in: Inorganic Chemistry, Issue 60/16, 2021, Page(s) 12009-12019, ISSN 0020-1669
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.1c01113

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

Author(s): Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 6933-6991, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00182

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

Author(s): C. A. Gould, K. R. McClain, D. Reta, J. G. C. Kragskow, D. A. Marchiori, E. Lachman, E.-S. Choi, J. G. Analytis, R. D. Britt, N. F. Chilton, B. G. Harvey and J. R. Long
Published in: Science, 2022, ISSN 1095-9203
Publisher: American Association for the Advancement of Science
DOI: 10.1126/science.abl5470

Molecular Magnetism

Author(s): N. F. Chilton
Published in: Annual Reviews in Materials Research, 2022, ISSN 1545-4118
Publisher: Annual Reviews
DOI: 10.1146/annurev-matsci-081420-042553

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

Author(s): Jon G. C. Kragskow, Andrea Mattioni, Jakob K. Staab, Daniel Reta, Jonathan M. Skelton, Nicholas F. Chilton
Published in: Chemical Society Reviews, Issue 52, 2024, Page(s) 4567-4585, ISSN 0306-0012
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2cs00705c

Analysis of vibronic coupling in a 4f molecular magnet with FIRMS

Author(s): J. G. C. Kragskow, J. Marbey, C. D. Buch, J. Nehrkorn, M. Ozerov, S. Piligkos, S. Hill and N. F. Chilton
Published in: Nature Communications, 2022, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-022-28352-2

A perfect triangular dysprosium single-molecule magnet with virtually antiparallel Ising-like anisotropy

Author(s): Guang Lu, Yang Liu, Wei Deng, Guo-Zhang Huang, Yan-Cong Chen, Jun-Liang Liu, Zhao-Ping Ni, Marcus Giansiracusa, Nicholas F. Chilton, Ming-Liang Tong
Published in: Inorganic Chemistry Frontiers, Issue 7/16, 2020, Page(s) 2941-2948, ISSN 2052-1553
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0qi00655f

Correlating axial and equatorial ligand field effects to the single-molecule magnet performances of a family of dysprosium bis-methanediide complexes

Author(s): Lewis R. Thomas-Hargreaves, Marcus J. Giansiracusa, Matthew Gregson, Emanuele Zanda, Felix O'Donnell, Ashley J. Wooles, Nicholas F. Chilton, Stephen T. Liddle
Published in: Chemical Science, Issue 12/11, 2021, Page(s) 3911-3920, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sc00238d

Electronic structure comparisons of isostructural early d- and f-block metal(<scp>iii</scp>) bis(cyclopentadienyl) silanide complexes

Author(s): Gemma K. Gransbury; Benjamin L. L. Réant; Ashley J. Wooles; Jack Emerson-King; Nicholas F. Chilton; Stephen T. Liddle; David P. Mills
Published in: Chemical Science, Issue 2, 2023, ISSN 2041-6539
Publisher: RSC
DOI: 10.1039/d2sc04526e

Coercive Fields Exceeding 30 T in the Mixed-Valence Single-Molecule Magnet (Cp^iPr5)₂Ho₂I₃

Author(s): Hyunchul Kwon, K. Randall McClain, Jon G. C. Kragskow, Jakob K. Staab, Mykhaylo Ozerov, Katie R. Meihaus, Benjamin G. Harvey, Eun Sang Choi, Nicholas F. Chilton, Jeffrey R. Long
Published in: Journal of the American Chemical Society, Issue 146, 2024, Page(s) 18714-18721, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.4c06250

Strong Axiality in a Dysprosium(III) Bis(borolide) Complex Leads to Magnetic Blocking at 65 K

Author(s): A. Vincent, Y. L. Whyatt, N. F. Chilton and J. R. Long
Published in: J Am Chem Soc, 2023, ISSN 1520-5126
Publisher: ACS
DOI: 10.1021/jacs.2c08568

Characterisation of magnetic relaxation on extremely long timescales

Author(s): William J. A. Blackmore, Gemma K. Gransbury, Peter Evans, Jon G. C. Kragskow, David P. Mills, Nicholas F. Chilton
Published in: Physical Chemistry Chemical Physics, Issue 25, 2024, Page(s) 16735-16744, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3cp01278f

Ligand Effects on the Spin Relaxation Dynamics and Coherent Manipulation of Organometallic La(II) Potential Qu<i>d</i>its

Author(s): Lydia E. Nodaraki, Ana-Maria Ariciu, Daniel N. Huh, Jingjing Liu, Daniel O. T. A. Martins, Fabrizio Ortu, Richard E. P. Winpenny, Nicholas F. Chilton, Eric J. L. McInnes, David P. Mills, William J. Evans, Floriana Tuna
Published in: Journal of the American Chemical Society, Issue 146, 2024, Page(s) 15000-15009, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c12827

Synthesis and Magnetic Properties of Bis-Halobenzene Decamethyldysprosocenium Cations

Author(s): Sophie C. Corner, Gemma K. Gransbury, Iñigo J. Vitorica-Yrezabal, George F. S. Whitehead, Nicholas F. Chilton, David P. Mills
Published in: Inorganic Chemistry, Issue 63, 2024, Page(s) 9562-9571, ISSN 0020-1669
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.3c04106

A Trinuclear Gadolinium Cluster with a Three-Center One-Electron Bond and an <i>S</i> = 11 Ground State

Author(s): K. Randall McClain, Hyunchul Kwon, Khetpakorn Chakarawet, Rizwan Nabi, Jon G. C. Kragskow, Nicholas F. Chilton, R. David Britt, Jeffrey R. Long, Benjamin G. Harvey
Published in: Journal of the American Chemical Society, Issue 145, 2023, Page(s) 8996-9002, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c00182

Thermally Stable Terbium(II) and Dysprosium(II) Bis-amidinate Complexes

Author(s): Peng-Bo Jin, Qian-Cheng Luo, Gemma K. Gransbury, Iñigo J. Vitorica-Yrezabal, Tomáš Hajdu, Ilya Strashnov, Eric J. L. McInnes, Richard E. P. Winpenny, Nicholas F. Chilton, David P. Mills, Yan-Zhen Zheng
Published in: Journal of the American Chemical Society, Issue 145, 2023, Page(s) 27993-28009, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c07978

Opening Magnetic Hysteresis by Axial Ferromagnetic Coupling: From Mono‐Decker to Double‐Decker Metallacrown

Author(s): Jin Wang, Quan‐Wen Li, Si‐Guo Wu, Yan‐Cong Chen, Rui‐Chen Wan, Guo‐Zhang Huang, Yang Liu, Jun‐Liang Liu, Daniel Reta, Marcus J. Giansiracusa, Zhen‐Xing Wang, Nicholas F. Chilton, Ming‐Liang Tong
Published in: Angewandte Chemie International Edition, Issue 60/10, 2021, Page(s) 5299-5306, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202014993

Anomalous magnetism of uranium(IV)-oxo and -imido complexes reveals unusual doubly degenerate electronic ground states

Author(s): John A. Seed, Letitia Birnoschi, Erli Lu, Floriana Tuna, Ashley J. Wooles, Nicholas F. Chilton, Stephen T. Liddle
Published in: Chem, Issue 7/6, 2021, Page(s) 1666-1680, ISSN 2451-9294
Publisher: Cell Press
DOI: 10.1016/j.chempr.2021.05.001

Book chapters (1)

Single Molecule Magnets

Author(s): Giansiracusa, M., Gransbury, G., Chilton, N. & Mills, D
Published in: Encyclopedia of Inorganic and Bioinorganic Chemistry, 2021, ISBN 9781119951438
Publisher: John Wiley & Sons Ltd