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G. Li Manni et al., The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry, J. Chem. Theor. Comput., 2023, accepted
K. R. McClain, H. Kwon, K. Chakarawet, R. Nabi, J. G. C. Kragskow, N. F. Chilton, R. D. Britt, J. R. Long and B. G. Harvey, A Trinuclear Gadolinium Cluster with a Three-Center One-Electron Bond and an S = 11 Ground State, J. Am. Chem. Soc., 2023, doi:10.1021/jacs.3c00182
P. Zhang, R. Nabi, J. K. Staab, N. F. Chilton and S. Demir, Taming Super-Reduced Bi23− Radicals with Rare Earth Cations, J. Am. Chem. Soc., 2023, doi: 10.1021/jacs.3c01058
M. J. Giansiracusa, M. Vonci, Y. L. Whyatt, C. Williams, K. Mason, D. Parker, E. J. L. McInnes and N. F. Chilton, Determination of molecular hydration in solution via changes in magnetic anisotropy, Chem. Commun., 2023, 59, 4531.
T. Han, Y.-S. Ding, M. J. Giansiracusa, N. F. Chilton, R. E. P. Winpenny and Y.-Z. Zheng, Determinative Effect of Axial Linearity on Single-Molecule Magnet Performance in Dinuclear Dysprosium Complexes, Chem. Eur. J., doi:10.1002/chem.202300256
W. J. A. Blackmore, A. Mattioni, S. C. Corner, P. Evans, G. K. Gransbury, D. P. Mills and N. F. Chilton, Measurement of the Quantum Tunnelling Gap in a Dysprosocenium Single-Molecule Magnet, J. Phys. Chem. Lett., 2023, 14, 2193.
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, Influence of pressure on the structure, phonon spectrum and magnetic properties of a dysprosocenium Single Molecule Magnet, Chem. Commun., 2023, 59, 2656.
A. Vincent, Y. L. Whyatt, N. F. Chilton and J. R. Long, Strong Axiality in a Dysprosium(III) Bis(borolide) Complex Leads to Magnetic Blocking at 65 K, J. Am. Chem. Soc., 2023, 145, 1572.
G. K. Gransbury, B. L. L. Réant, A. J. Wooles, J. Emerson-King, N. F. Chilton, S. T. Liddle and D. P. Mills, Electronic Structure Comparisons of Isostructural Early d- and f-Block Metal(III) Bis(cyclopentadienyl) Silanide Complexes, Chem. Sci., 2023, 14, 621.
J. K. Staab and N. F. Chilton, An analytic linear vibronic coupling method for first-principles spin-dynamics calculations in single-molecule magnets, J. Chem. Theor. Comput., 2022, 11, 6588.
M. Godsall and N. F. Chilton, Investigation of the Electronic Structure and Optical Spectra of Uranium-(IV), -(V) and -(VI) Complexes Using Multi-configurational Methods, J. Phys. Chem. A, 2022, 36, 6059.
L. Birnoschi and N. F. Chilton, HYPERION: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling, J. Chem. Theor. Comput., 2022, 18, 4719.
N. F. Chilton, Molecular Magnetism, Annu. Rev. Mater. Res., 2022, 52, 79.
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, Exchange-induced spin polarization in a single magnetic molecule junction, Nature Commun., 2022, 4506.
J. G. C. Kragskow, J. Marbey, C. D. Buch, J. Nehrkorn, M. Ozerov, S. Piligkos, S. Hill and N. F. Chilton, Analysis of vibronic coupling in a 4f molecular magnet with FIRMS, Nature Commun., 2022, 13, 825.
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, Ultrahard magnetism from mixed-valence dilanthanide complexes with metal–metal bonding, Science, 2022, 375, 198.
Y.-S. Ding, W. J. A. Blackmore, Y.-Q. Zhai, M. J. Giansiracusa, D. Reta, I. Vitorica-Yrezabal, R. E. P. Winpenny, N. F. Chilton and Y.-Z. Zheng, Studies of the Temperature-Dependence of the Structure and Magnetism of a Hexagonal Bipyramidal Dysprosium(III) Single-Molecule Magnet, Inorg. Chem., 2022, 61, 227.
P. Zhang, F. Benner, N. F. Chilton and S. Demir, Organometallic Lanthanide Bismuth Cluster Single-Molecule Magnets, Chem, 2022, 8, 717.
A. J. Walisinghe and N. F. Chilton, 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, Dalton Trans., 2021, 50, 14130.
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, Single Isomer Heterometallic {CrIII6MII2} Rings Templated by Tetramethylammonium, Inorg. Chem., 2021, 60, 15675.
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, A Cost-Effective Semi Ab-initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets, J. Phys. Chem. Lett., 2021, 12, 8826.
K. Kumar, O. Stefanczyk, N. F. Chilton, K. Nakabayashi, K. Imoto, R. E. P. Winpenny and S.-I. Ohkoshi, Magnetic Properties and Second Harmonic Generation of Noncentrosymmetric Cyanido-Bridged Ln(III)–W(V) Assemblies, Inorg. Chem., 2021, 60, 12009.
D. Reta, J. G. C. Kragskow and N. F. Chilton, Ab initio prediction of high-temperature magnetic relaxation rates in single-molecule magnets, J. Am. Chem. Soc., 2021, 143, 5943.
J. A. Seed, L. Birnoschi, E. Lu, F. Tuna, A. J. Wooles, N. F. Chilton and S. T. Liddle, Anomalous Magnetism of Uranium(IV)-Oxo and -Imido Complexes Reveals Unusual Doubly-Degenerate Electronic Ground States, Chem, 2021, 7, 1666.
L. R. Thomas-Hargreaves, M. J. Giansiracusa, M. Gregson, E. Zanda, F. O’Donnell, A. J. Wooles, N. F. Chilton and S. T. Liddle, Correlating Axial and Equatorial Ligand Field Effects to the Single-Molecule Magnet Performances of a Family of Dysprosium Bis-Methanediide Complexes, Chem. Sci., 2021, 12, 3911.
H. M. O’Connor, S. Sanz, A. J. Scott, M. B. Pitak, W. T. Klooster, S. J. Coles, N. F. Chilton, E. J. L. McInnes, P. J. Lusby, H. Weihe, S. Piligkos and E. K. Brechin, [CrIII8NiII6]n+ Heterometallic Coordination Cubes, Molecules, 2021, 26, 757.
A. J. McMillan, M. Sienkowska, P. Di Lorenzo, G. K. Gransbury, N. F. Chilton, M. Salamone, A. Ruffoni, M. Bietti and D. Leonori, Practical and Selective sp3 C–H Bond Chlorination via Aminium Radicals, Angew. Chem. Int. Ed., 2021, 60, 7132.
C. A. P. Goodwin, M. J. Giansiracusa, S. M. Greer, H. M. Nicholas, P. Evans, M. Vonci, S. Hill, N. F. Chilton and D. P. Mills, Isolation and electronic structures of derivatized manganocene, ferrocene and cobaltocene anions, Nature Chem., 2021, 13, 243
L. R. Thomas-Hargreaves, D. Hunger, M. Kern, A. J. Wooles, J. van Slageren, N. F. Chilton and S. T. Liddle, Insights into D4h@Metal-Symmetry Single-Molecule Magnetism: The Case of a Dysprosium-bis(Boryloxide) Complex, Chem. Commun., 2021, 57, 733.
J. Wang, Q.-W. Li, S.-G. Wu, Y.-C. Chen, R,-C, Wan, G.-Z. Huang, Y. Liu, J.-L. Liu, D. Reta, M. J. Giansiracusa, Z.-X. Wang, N. F. Chilton and M.-L. Tong, Opening magnetic hysteresis by axial ferromagnetic coupling: from mono-decker to double-decker metallacrown, Angew. Chem. Int. Ed., 2021, 60, 5299.
D. Reta and N. F. Chilton, Extraction of "hidden" relaxation times from AC susceptibility data, Chem. Sq., 2020, 4, 3.
M. J. Giansiracusa, S. Al-Badran, A. K. Kostopolous, G. F. S. Whitehead, E. J. L. McInnes, D. Collison, R. E. P. Winpenny and N. F. Chilton, Magnetic Exchange Interactions in Symmetric Lanthanide Dimetallics, Inorg. Chem. Front., 2020, 7, 3909.
G. Lu, Y. Liu, W. Deng, G.-Z. Huang, Y.-C. Chen, J.-L. Liu, Z.-P. Ni, M. J. Giansiracusa, N. F. Chilton and M.-L. Tong, A Perfect Triangular Dysprosium Single-Molecule Magnet with Virtually Antiparallel Ising-like Anisotropy, Inorg. Chem. Front., 2020, 7, 2941.
D. Parker, E. A. Suturina, I. Kuprov and N. F. Chilton, How the Ligand Field in Lanthanide Coordination Complexes Determines Magnetic Susceptibility Anisotropy, Paramagnetic NMR Shift and Relaxation Behaviour, Acc. Chem. Res., 2020, 53, 1520.
K.-X. Yu, J. G. C. Kragskow, Y.-S. Ding, Y.-Q. Zhai, D. Reta, N. F. Chilton and Y.-Z. Zheng, Enhancing magnetic hysteresis in single-molecule magnets by ligand functionalisation, Chem, 2020, 6, 1777.
P. Evans, D. Reta, C. A. P. Goodwin, F. Ortu, N. F. Chilton and D. P. Mills, A Double-Dysprosocenium Single-Molecule Magnet Bound Together with Neutral Ligands, Chem. Commun., 2020, 56, 5677.
V. S. Parmar, F. Ortu, X. Ma, N. F. Chilton, R. Clérac, D. P. Mills and R. E. P. Winpenny, Probing relaxation dynamics in five‐coordinate dysprosium single‐molecule magnets, Chem. Eur. J., 2020, 36, 7774.
A. Chiesa, F. Cugini, R. Hussain, E. Macaluso, G. Allodi, E. Garlatti, M. Giansiracusa, C. A. P. Goodwin, F. Ortu, D. Reta, J. M. Skelton, T. Guidi, P. Santini, M. Solzi, R. De Renzi, D. P. Mills, N. F. Chilton and S. Carretta, Understanding magnetic relaxation in high blocking-temperature single-ion magnets, Phys. Rev. B, 2020, 101, 174402.
T. Han, M. J. Giansiracusa, Z.-H. Li, Y.-Song Ding, N. F. Chilton, R. E. P. Winpenny and Y.-Z. Zheng, Exchange-Biasing in a Dinuclear Dysprosium(III) Single-Molecule Magnet with a Large Energy Barrier for Magnetization Reversal, Chem. Eur. J., 2020, 26, 6773.
Y.-S. Ding, T. Han, Y.-Q. Zhai, D. Reta, N. F. Chilton, R. E. P. Winpenny and Y.-Z. Zheng, A Study of Magnetic Relaxation in Dysprosium(III) Single-Molecule Magnets, Chem. Eur. J., 2020, 26, 5893.
P. Evans, D. Reta, G. F. S. Whitehead, N. F. Chilton and D. P. Mills, A Bis-Monophospholyl Dysprosium Cation Showing Magnetic Hysteresis at 48 Kelvin, J. Am. Chem. Soc., 2019, 141, 19935.
D. Reta and N. F. Chilton, Uncertainty Estimates for Magnetic Relaxation Times and Magnetic Relaxation Parameters, Phys. Chem. Chem. Phys., 2019, 21, 23567.
H. M. Nicholas, M. Vonci, C. A. P. Goodwin, S. Wei Loo, S. R. Murphy, D. Cassim, R. E. P. Winpenny, E. J. L. McInnes, N. F. Chilton and D. P. Mills, Electronic Structures of Bent Lanthanide(III) Complexes with Two N-Donor Ligands, Chem. Sci., 2019, 10, 10493.
A. M. Ariciu, D. H. Woen, D. N. Huh, L. Nodaraki, A. Kostopoulos, C. A. P. Goodwin, N. F. Chilton, E. J. L. McInnes, R. E. P. Winpenny, W. J. Evans and F. Tuna, Engineering electronic structure to prolong relaxation times in molecular qubits by minimising orbital angular momentum, Nature Commun., 2019, 10, 3330.
M. J. Giansiracusa, S. Al-Badran, A. K. Kostopoulos, G. F. S. Whitehead, D. Collison, F. Tuna, R. E. P. Winpenny and N. F. Chilton, A Large Barrier Single-Molecule Magnet Without Magnetic Memory, Dalton Trans., 2019, 48, 10795.
T. Han, Y.-S. Ding, Z.-H. Li, K.-X. Yu, Y.-Q. Zhai, N. F. Chilton and Y.-Z. Zheng, Dichlorido-bridged dinuclear Dy(III) single-molecule magnet with an effective energy barrier larger than 600 K, Chem. Commun., 2019, 55, 7930.
A. C. Harnden, E. A. Suturina, A. S. Batsanov, M. A. Fox, K. Mason, M. Vonci, E. J. L. McInnes, N. F. Chilton and D. Parker, Unravelling the Complexities of Pseudocontact Shift Analysis in Lanthanide Coordination Complexes of Differing Symmetry, Angew. Chem. Int. Ed., 2019, 58, 10290.
E. A. Suturina, K. Mason, M. Botta, F. Carniato, I. Kuprov, N. F. Chilton, E. J. L. McInnes, M. Vonci and D. Parker, Periodic trends and hidden dynamics of magnetic properties in three series of triazacyclononane lanthanide complexes, Dalton Trans., 2019, 48, 8400.
F. Ortu, D. Reta, Y.-S. Ding, C. A. P. Goodwin, M. P. Gregson, E. J. L. McInnes, R. E. P. Winpenny, Y.-Z. Zheng, S. T. Liddle, D. P. Mills and N. F. Chilton, Studies of Hysteresis and Quantum Tunnelling of the Magnetisation in Dysprosium(III) Single Molecule Magnets, Dalton Trans., 2019, 48, 8541.
M. J. Giansiracusa, A. K. Kostopoulos, D. Collison, R. E. P. Winpenny and N. F. Chilton, Correlating Blocking Temperatures with Relaxation Mechanisms in Single-Molecule Magnets, Chem. Commun., 2019, 55, 7025.
J. Liu, D. Reta, J. Cleghorn, Y. X. Yeoh, F. Ortu, C. A. P. Goodwin, N. F. Chilton and D. P. Mills, Light Lanthanide Metallocenium Cations Exhibiting Weak Equatorial Anion Interactions, Chem. Eur. J., 2019, 25, 7749.
M. Vonci, K. Mason, E. R. Neil, D. S. Yufit, E. J. L. McInnes, D. Parker and N. F. Chilton, Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting, Inorg. Chem., 2019, 58, 5733.
J. Wang, Z.-Y. Ruan, Q.-W. Li, Y.-C. Chen, G.-Z. Huang, J.-L. Liu, D. Reta, N. F. Chilton, Z.-X. Wang and M.-L. Tong, Slow magnetic relaxation in a {EuCu5} metallacrown, Dalton Trans., 2019, 48, 1686.