tag:joss.theoj.org,2005:/papers/by/Benjamin%20MorganJournal of Open Source Software2024-02-19T16:19:20ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/47052024-02-19T16:19:20Z2024-02-20T13:50:07Zkinisi: Bayesian analysis of mass transport from molecular dynamics simulationsaccepted0.7.02023-08-16 15:02:57 UTC942024-02-19 16:19:20 UTC920245984AndrewR.McCluskeyCentre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, United Kingdom, European Spallation Source ERIC, Ole Maaløes vej 3, 2200 København N, Denmark0000-0003-3381-5911AlexanderG.SquiresSchool of Chemistry, University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, OX11 0RA, United Kingdom0000-0001-6967-3690JoshDunnCentre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, United Kingdom0000-0003-2659-0806SamuelW.ColesDepartment of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, OX11 0RA, United Kingdom0000-0001-9722-5676BenjaminJ.MorganDepartment of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, OX11 0RA, United Kingdom0000-0002-3056-823310.21105/joss.05984https://doi.org/10.5281/zenodo.10651128Pythonhttps://joss.theoj.org/papers/10.21105/joss.05984.pdfmolecular dynamics, diffusion, covariance matrix, Bayesian regressiontag:joss.theoj.org,2005:Paper/39982023-02-03T08:56:29Z2023-02-04T00:00:40Zpy-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculationsaccepted0.3.12022-11-10 17:16:22 UTC822023-02-03 08:56:29 UTC820234962AlexanderG.SquiresDepartment of Chemistry, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0001-6967-3690DavidO.ScanlonDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0001-9174-8601BenjaminJ.MorganDepartment of Chemistry, University of Bath, Bath, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0002-3056-823310.21105/joss.04962https://doi.org/10.5281/zenodo.7567782Pythonhttps://joss.theoj.org/papers/10.21105/joss.04962.pdfmaterials modelling, materials physics, materials chemistry, thermodynamicstag:joss.theoj.org,2005:Paper/8392019-06-24T17:12:51Z2021-02-15T11:32:35Zcrystal-torture: A crystal tortuosity moduleacceptedv1.0.32019-01-29 11:07:51 UTC382019-06-24 17:12:51 UTC420191306ConnO'RourkeDepartment of Chemistry, University of Bath, Bath, BA2 7AX, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, United Kingdom0000-0002-0703-8234BenjaminJ.MorganDepartment of Chemistry, University of Bath, Bath, BA2 7AX, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, United Kingdom0000-0002-3056-823310.21105/joss.01306https://doi.org/10.5281/zenodo.3254426Python, Fortran, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.01306.pdfOpenMP, chemistry, diffusion, tortuositytag:joss.theoj.org,2005:Paper/8072019-03-20T13:19:19Z2021-02-15T11:32:40Zpyscses: a PYthon Space-Charge Site-Explicit Solveracceptedv 0.9.3.22019-01-10 13:21:24 UTC352019-03-20 13:19:19 UTC420191209GeorginaL.WellockDepartment of Chemistry, University of Bath, Claverton Down, UK, BA2 7AY0000-0002-1068-5889BenjaminJ.MorganDepartment of Chemistry, University of Bath, Claverton Down, UK, BA2 7AY, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, UK0000-0002-3056-823310.21105/joss.01209https://doi.org/10.5281/zenodo.2599955Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.01209.pdfpoisson-boltzmann, space-charge, solid electrolytestag:joss.theoj.org,2005:Paper/2412017-08-18T00:00:00Z2021-02-15T11:34:00Zbsym: A basic symmetry moduleacceptedv1.0.b12017-07-22 22:24:30 UTC162017-08-18 00:00:00 UTC22017370BenjaminJ.MorganDepartment of Chemistry, University of Bath, Bath, BA2 7AY, United Kingdom.0000-0002-3056-823310.21105/joss.00370https://doi.org/10.5281/zenodo.845328Pythonhttps://joss.theoj.org/papers/10.21105/joss.00370.pdfsymmetry, configurations, disordertag:joss.theoj.org,2005:Paper/1882017-05-26T00:00:00Z2021-02-15T11:34:09Zlattice_mc: A Python Lattice-Gas Monte Carlo Moduleaccepted1.0.02017-04-14 20:47:46 UTC132017-05-26 00:00:00 UTC22017247BenjaminJ.MorganDepartment of Chemistry, University of Bath, Bath, BA2 7AY, United Kingdom.0000-0002-3056-823310.21105/joss.00247https://doi.org/10.5281/zenodo.582402Pythonhttps://joss.theoj.org/papers/10.21105/joss.00247.pdflattice-gas, monte-carlo, correlation-factors