tag:joss.theoj.org,2005:/papers/tagged/RamanJournal of Open Source Software2024-02-01T01:26:49ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/48992024-02-01T01:26:49Z2024-02-02T00:00:54ZTDEP: Temperature Dependent Effective Potentialsacceptedv1.02023-10-25 16:51:46 UTC942024-02-01 01:26:49 UTC920246150FlorianKnoopTheoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden0000-0002-7132-039XNinaShulumbaTheoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden0000-0002-2374-7487AloïsCastellanoNanomat group, QMAT center, CESAM research unit and European Theoretical Spectroscopy Facility, Université de Liège, allée du 6 août, 19, B-4000 Liège, Belgium0000-0002-8783-490XJ.P. AlvarinhasBatistaNanomat group, QMAT center, CESAM research unit and European Theoretical Spectroscopy Facility, Université de Liège, allée du 6 août, 19, B-4000 Liège, Belgium0000-0002-3314-249XRobertaFarrisCatalan Institute of Nanoscience and Nanotechnology - ICN2 (BIST and CSIC), Campus UAB, 08193 Bellaterra (Barcelona), Spain0000-0001-6710-0100MatthieuJ.VerstraeteNanomat group, QMAT center, CESAM research unit and European Theoretical Spectroscopy Facility, Université de Liège, allée du 6 août, 19, B-4000 Liège, Belgium, ITP, Physics Department, University of Utrecht, 3584 CC Utrecht, the Netherlands0000-0001-6921-5163MatthewHeineDepartment of Physics, Boston College, Chestnut Hill, MA 02467, USA0000-0002-4882-6712DavidBroidoDepartment of Physics, Boston College, Chestnut Hill, MA 02467, USA0000-0003-0182-4450DennisS.KimCollege of Letters and Science, Department of Chemistry and Biochemistry, University of California, Los Angeles (UCLA), California 90025, USA0000-0002-5707-2609JohanKlarbringTheoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden, Department of Materials, Imperial College London, South Kensington Campus, London SW7 2AZ, UK0000-0002-6223-5812IgorA.AbrikosovTheoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden0000-0001-7551-4717SergeiI.SimakTheoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden, Department of Physics and Astronomy, Uppsala University, SE-75120 Uppsala, Sweden0000-0002-1320-389XOlleHellmanWeizmann Institute of Science, Rehovot, Israel0000-0002-3453-297510.21105/joss.06150https://doi.org/10.5281/zenodo.10589895Fortran, C++https://joss.theoj.org/papers/10.21105/joss.06150.pdfPhysics, Phonons, Temperature, Anharmonicity, Thermal transport, Neutron spectroscopy, Raman spectroscopytag:joss.theoj.org,2005:Paper/11342019-09-04T00:18:25Z2021-02-15T11:31:53ZAutoGAMESS: A Python package for automation of GAMESS(US) Raman calculationsaccepted1.0.312019-07-27 02:09:50 UTC412019-09-04 00:18:25 UTC420191612BrianC.FerrariDepartment of Physics, University of Central Florida, 4111 Libra Drive, Orlando FL 328160000-0002-7416-862910.21105/joss.01612https://doi.org/10.5281/zenodo.3385236Pythonhttps://joss.theoj.org/papers/10.21105/joss.01612.pdfcomputational chemistry, automation, Raman, molecular propertiestag: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