tag:joss.theoj.org,2005:/papers/by/David%20ScanlonJournal of Open Source Software2024-01-15T13:46:58ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/47492024-01-15T13:46:58Z2024-01-19T07:49:00Zeasyunfold: A Python package for unfolding electronic band structuresacceptedv0.3.02023-09-12 14:37:55 UTC932024-01-15 13:46:58 UTC920245974BonanZhuDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0001-5601-6130SeánR.KavanaghDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, Department of Materials, Imperial College London, London, United Kingdom0000-0003-4577-9647DavidScanlonDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom, School of Chemistry, University of Birmingham, Birmingham, United Kingdom0000-0001-9174-860110.21105/joss.05974https://doi.org/10.5281/zenodo.10510884Pythonhttps://joss.theoj.org/papers/10.21105/joss.05974.pdfmaterials science, first-principles, density functional theorytag: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/38272022-12-01T10:12:36Z2022-12-02T00:01:03ZShakeNBreak: Navigating the defect configurational landscapeacceptedv1.0.02022-08-22 16:04:43 UTC802022-12-01 10:12:36 UTC720224817IreaMosquera-LoisThomas Young Centre and Department of Chemistry, University College London, United Kingdom0000-0001-7651-0814SeánR.KavanaghThomas Young Centre and Department of Chemistry, University College London, United Kingdom, Thomas Young Centre and Department of Materials, Imperial College London, United Kingdom0000-0003-4577-9647AronWalshThomas Young Centre and Department of Materials, Imperial College London, United Kingdom0000-0001-5460-7033DavidO.ScanlonThomas Young Centre and Department of Chemistry, University College London, United Kingdom0000-0001-9174-860110.21105/joss.04817https://doi.org/10.5281/zenodo.7377173Python, Roffhttps://joss.theoj.org/papers/10.21105/joss.04817.pdfpoint defects, structure searching, symmetry breaking, distortions, semiconductors, ab initiotag:joss.theoj.org,2005:Paper/25282021-05-20T17:42:38Z2021-05-21T00:00:33ZSurfaxe: Systematic surface calculationsacceptedv1.12021-03-19 17:39:43 UTC612021-05-20 17:42:38 UTC620213171KatarinaBrlecDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom0000-0003-1485-1888DanielW.DaviesDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom0000-0003-4094-5992DavidO.ScanlonDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom, Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK0000-0001-9174-860110.21105/joss.03171https://doi.org/10.5281/zenodo.4776449Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.03171.pdfmaterials design, high-throughput screening, surfacestag:joss.theoj.org,2005:Paper/4652018-08-07T06:39:43Z2021-02-15T11:33:28Zsumo: Command-line tools for plotting and analysis of periodic *ab initio* calculationsacceptedv1.0.42018-04-17 10:29:14 UTC282018-08-07 06:39:43 UTC32018717AlexM.GanoseDept of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK, Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK0000-0002-4486-3321AdamJ.JacksonDept of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK0000-0001-5272-6530DavidO.ScanlonDept of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK, Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK0000-0001-9174-860110.21105/joss.00717https://doi.org/10.5281/zenodo.1338124Pythonhttps://joss.theoj.org/papers/10.21105/joss.00717.pdfplotting, ab initio, density of states, band structure, optical absorption, effective mass, phonons, vasptag:joss.theoj.org,2005:Paper/4742018-06-15T12:49:55Z2021-02-15T11:33:26ZGalore: Broadening and weighting for simulation of photoelectron spectroscopyaccepted0.5.02018-04-23 10:33:16 UTC262018-06-15 12:49:55 UTC32018773AdamJ.JacksonDept of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK0000-0001-5272-6530AlexM.GanoseDept of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK, Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK0000-0002-4486-3321AnnaRegoutzDept of Materials, Imperial College London, London SW7 2AZ, UK0000-0002-3747-3763RussellG.EgdellDept of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QR, UKDavidO.ScanlonDept of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK, Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK0000-0001-9174-860110.21105/joss.00773https://doi.org/10.5281/zenodo.1240359Python, Roffhttps://joss.theoj.org/papers/10.21105/joss.00773.pdfab initio, density of states, density-functional theory, DFT, photoemission, raman spectroscopy, ir spectroscopy, chemistry, physics