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UV-Vis Spectra from ORCA
Published:
I’ve been using TD-DFT to simulate some UV-Vis spectra for a collaborator, and wanted to understand what ORCA’s orca_mapspc utility is actually doing. Here’s how to plot exactly the same spectrum as orca_mapspc.
Using Let’s Encrypt with Plotly/Dash (On NearlyFreeSpeech.net)
Published:
If you use NearlyFreeSpeech, Dash/Flask and want to enable HTTPS support, then this highly specific article is for you!
Obtaining pseudospin-1/2 g-values from crystal field wavefunctions
Published:
Pseudospin Hamiltonians and wavefunctions are often employed in the single-molecule-magnet and qubit literature as a means of describing a small subset of a much larger group of states. Here I’ll cover how you can obtain pseudospin 1/2 g-values which describe a set of crystal field states.
Plotting theoretical infrared spectra
Published:
I recently had to plot some theoretical infrared spectra using the output of a DFT optimisation and frequency calculation performed in Gaussian and didn’t want to have to plot everything in Gaussview. Here’s how to plot exactly the same spectrum as Gaussview, and hopefully a clear explanation of what Gaussian means by IR Intensities.
Setting up an X11 Server on WSL2
Published:
A set of instructions for setting up an X11 server for the Windows Subsystem for Linux (WSL2).
Lanthanide Ion 4f Electron Densities
Published:
If you want to plot or visualise 4f charge densities, then look no further.
portfolio
publications
Heteroleptic samarium(iii) halide complexes probed by fluorescence-detected L3-edge X-ray absorption spectroscopy Permalink
Published in Dalton Transactions, 2018
Recommended citation: C. A. P. Goodwin, B. L. L. Réant, J. G. C. Kragskow, I. M. DiMucci, K. M. Lancaster, D. P. Mills and S. Sproules, Dalt. Trans., 2018, 47, 10613–10625.
Structural Characterization of Lithium and Sodium Bulky Bis(silyl)amide Complexes Permalink
Published in Molecules, 2018
Recommended citation: H. M. Nicholas, C. A. P. Goodwin, J. G. C. Kragskow, S. J. Lockyer, D. P. Mills, Molecules, 2018, 23, 1138.
Heteroleptic Samarium(III) Chalcogenide Complexes: Opportunities for Giant Exchange Coupling in Bridging σ- and π-Radical Lanthanide Dichalcogenides Permalink
Published in Inorganic Chemistry, 2020
Recommended citation: C. A. P. Goodwin, B. L. L. Réant, G. F. Vettese, J. G. C. Kragskow, M. J. Giansiracusa, I. M. Dimucci, K. M. Lancaster, D. P. Mills, S. Sproules, Inorg. Chem., 2020, 59, 7571–7583.
Enhancing Magnetic Hysteresis in Single Molecule Magnets by Ligand Functionalization Permalink
Published in Chem, 2020
Recommended citation: K.-X. Yu, J. G. C. Kragskow, Y.-S. Ding, Y.-Q. Zhai, D. Reta, N. F. Chilton, Y.-Z. Zheng, Chem, 2020, 6, 1–17.
Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets Permalink
Published in Journal of the American Chemical Society, 2021
Recommended citation: D. Reta, J. G. C. Kragskow, N. F. Chilton, J. Am. Chem. Soc., 2021, 143, 5943–5950
Ultrahard magnetism from mixed-valence dilanthanide complexes with metal–metal bonding Permalink
Published in Science, 2022
Recommended citation: 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, Science, 2022, 375, 198-202
Analysis of vibronic coupling in a 4f molecular magnet with FIRMS Permalink
Published in Nature Communications, 2022
Recommended citation: J. G. C. Kragskow, J. Marbey, C. D. Buch, J. Nehrkorn, M. Ozerov, S. Piligkos, S. Hill and N. F. Chilton, Nat. Commun., 2022, 13, 825
A Trinuclear Gadolinium Cluster with a Three-Center One-Electron Bond and an S = 11 Ground State Permalink
Published in Journal of the American Chemical Society, 2023
Recommended citation: 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, J. Am. Chem. Soc., 2023, 145, 8996–9002.
Characterisation of magnetic relaxation on extremely long timescales Permalink
Published in Physical Chemistry Chemical Physics, 2023
Recommended citation: W J. A. Blackmore, G. K. Gransbury, P. Evans, J. G. C. Kragskow, D. P. Mills, N. F. Chilton, Phys. Chem. Chem. Phys., 2023, 25, 16735-16744
Spin-phonon coupling and magnetic relaxation in single molecule magnets, Permalink
Published in Chemical Society Reviews, 2023
Recommended citation: J. G. C. Kragskow, A. Mattioni, J. K. Staab, D. Reta, J. M. Skelton and N. F. Chilton, Chem. Soc. Rev., 2023, 52, 4567
Structural evolution of paramagnetic lanthanide compounds in solution compared to time- and ensemble-average structures Permalink
Published in Journal of the American Chemical Society, 2023
Recommended citation: B. Alnami, J. G. C. Kragskow, J. K. Staab, J. M. Skelton and N. F. Chilton, J. Am. Chem. Soc., 2023, 145 13632-13639
Accurate and Efficient Spin–Phonon Coupling and Spin Dynamics Calculations for Molecular Solids Permalink
Published in Journal of the American Chemical Society, 2023
Recommended citation: R. Nabi, J. K. Staab, A. Mattioni, J. G. C. Kragskow, D. Reta, J. M. Skelton and N. F. Chilton, J. Am. Chem. Soc., 2023, 145, 45, 24558–24567
AtomAccess: A predictive tool for molecular design and its application to the targeted synthesis of dysprosium single-molecule magnets Permalink
Published in Journal of the American Chemical Society, 2023
Recommended citation: G. K. Gransbury, S. C. Corner, J. G. C. Kragskow, P. Evans, H. Yeung, W. J. A. Blackmore, G. F. S. Whitehead, I. J. Vitorica-Yrezabal, Meagan S. Oakley, N. F. Chilton and D. P. Mills, J. Am. Chem. Soc., 2023, 145, 41, 22814–22825
talks
American Physical Society March Meeting 2022
Published:
I gave a talk about my work on simulating and understanding the magnetic field dependent infrared spectra of [Yb(trensal)], which had recently been published in Nature Communications.