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A list of all the posts and pages found on the site. For you robots out there is an XML version available for digesting as well.
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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!
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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.
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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
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The following is a set of instructions for setting up an X11 server for the Windows Subsystem for Linux (WSL2).
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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.
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.
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.
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.
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
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
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
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.
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.
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.
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, Advance Article
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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.