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Using Let’s Encrypt with Plotly/Dash (On NearlyFreeSpeech.net)
Published:
I use NearlyFreeSpeech to host my Dash/Flask app Waveplot and it works quite well. Part of running a website is caring about users and their data, so its best to always use https so that data is encrypyted when sent between the server and the user. Not everyone does this however, and turning on the chrome warning for non https sites is quite alarming!
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. This is particularly useful for a few reasons, but before delving deeper let’s set out some useful starting points.
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:
The following is a set of instructions for setting up an X11 server for the Windows Subsystem for Linux (WSL2).
Lanthanide Ion 4f Electron Densities
Published:
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
Impact of Finite Phonon Lifetimes on the Spin Dynamics of Single-Molecule Magnets Permalink
Published in ChemRxiv, 2023
Recommended citation: R. Nabi, J. Staab, J. G. C. Kragskow, D. Reta, J. Skelton and N. F. Chilton, ChemRxiv, 2023. This content is a preprint and has not been peer-reviewed.
AtomAccess: A predictive tool for molecular design and its application to the targeted synthesis of dysprosium single-molecule magnets Permalink
Published in ChemRxiv, 2023
Recommended citation: G. Gransbury, S. Corner, J. Kragskow, P. Evans, H. Yeung, W. Blackmore, G. Whitehead, I. Vitorica-Yrezabal, N. Chilton and D. Mills, ChemRxiv, 2023. This content is a preprint and has not been peer-reviewed.
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, accepted.
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
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.