tag:joss.theoj.org,2005:/papers/tagged/chemistryJournal of Open Source Software2024-03-25T16:51:46ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/49282024-03-25T16:51:46Z2024-03-26T00:00:57ZpyEQL: A Python interface for water chemistryacceptedv0.9.22023-11-08 14:00:04 UTC952024-03-25 16:51:46 UTC920246295RyanKingsburyDepartment of Civil and Environmental Engineering and the Andlinger Center for Energy and the Environment, Princeton University, USA0000-0002-7168-396710.21105/joss.06295https://doi.org/10.5281/zenodo.8332915Pythonhttps://joss.theoj.org/papers/10.21105/joss.06295.pdfenvironmental engineering, water treatment, desalination, geochemistry, electrolytes, electrochemistrytag:joss.theoj.org,2005:Paper/48332024-02-16T17:47:05Z2024-02-19T16:37:19Zhplc-py: A Python Utility For Rapid Quantification of Complex Chemical Chromatogramsacceptedv0.2.22023-10-05 04:28:27 UTC942024-02-16 17:47:05 UTC920246270GriffinChureDepartment of Biology, Stanford University, CA, United States of America, For correspondence, contact griffinchure@gmail.com0000-0002-2216-2057JonasCremerDepartment of Biology, Stanford University, CA, United States of America0000-0003-2328-515210.21105/joss.06270https://doi.org/10.5281/zenodo.10642439Pythonhttps://joss.theoj.org/papers/10.21105/joss.06270.pdfAnalytical Chemistry, Quantitative Methods, HPLC, Chromatographytag:joss.theoj.org,2005:Paper/44572023-11-21T16:27:28Z2023-11-22T08:46:01ZQMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systemsacceptedv0.3.02023-04-28 08:45:41 UTC912023-11-21 16:27:28 UTC820235472NicolasRenaudNetherlands eScience Center, Science Park 402, 1098 XH Amsterdam, The Netherlands0000-0001-9589-269410.21105/joss.05472https://doi.org/10.5281/zenodo.10122190Pythonhttps://joss.theoj.org/papers/10.21105/joss.05472.pdfDeep Learning, Quantum Chemistry, Monte Carlo, Molecular Systemstag:joss.theoj.org,2005:Paper/43862023-08-10T20:44:28Z2023-08-14T09:04:08ZGMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systemsacceptedv1.0.02023-04-04 20:31:28 UTC882023-08-10 20:44:28 UTC820235476XiangyunLeiToyota Research Institute, Los Altos, CA, United States of America0000-0002-2333-9205JosephMontoyaToyota Research Institute, Los Altos, CA, United States of America0000-0001-5760-286010.21105/joss.05476https://doi.org/10.5281/zenodo.8170029Python, C++, Chttps://joss.theoj.org/papers/10.21105/joss.05476.pdfParallelization, Machine Learning, Chemistry, Molecular Dynamicstag:joss.theoj.org,2005:Paper/32712023-04-22T07:17:47Z2023-04-26T19:28:11ZHylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Pythonacceptedv1.0.32022-01-07 23:14:41 UTC842023-04-22 07:17:47 UTC820234149MortenLedumDepartment of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, PO Box 1033 Blindern, 0315 Oslo, Norway0000-0003-4244-4876ManuelCarrerDepartment of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, PO Box 1033 Blindern, 0315 Oslo, Norway0000-0002-8777-4310SamiranSenDepartment of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, PO Box 1033 Blindern, 0315 Oslo, Norway0000-0002-1922-7796XinmengLiDepartment of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, PO Box 1033 Blindern, 0315 Oslo, Norway0000-0002-6863-6078MicheleCascellaDepartment of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, PO Box 1033 Blindern, 0315 Oslo, Norway0000-0003-2266-5399SigbjørnLølandBoreDepartment of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States of America0000-0002-8620-488510.21105/joss.04149https://doi.org/10.5281/zenodo.7839898Python, Fortranhttps://joss.theoj.org/papers/10.21105/joss.04149.pdfchemistry, physics, molecular dynamics, coarse-grained, hybrid particle-fieldtag:joss.theoj.org,2005:Paper/42062023-04-17T08:01:50Z2023-04-18T00:02:31ZSolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulationsacceptedv0.2.02023-02-14 19:07:27 UTC842023-04-17 08:01:50 UTC820235183OrionArcherCohenMaterials Science Division, Lawrence Berkeley National Laboratory, United States of America0000-0003-3940-2456HugoMacdermott-OpeskinAustralian National University, Australia0000-0002-7393-7457LaurenLeeMaterials Science Division, Lawrence Berkeley National Laboratory, United States of AmericaTingzhengHouInstitute of Materials Research, Shenzhen International Graduate School, Tsinghua University, China0000-0002-7163-2561KaraD.FongMaterials Science Division, Lawrence Berkeley National Laboratory, United States of America0000-0002-0711-097XRyanKingsburyEnergy Storage & Distributed Resources Division, Lawrence Berkeley National Laboratory, United States of America0000-0002-7168-3967JingyangWangMaterials Science Division, Lawrence Berkeley National Laboratory, United States of America0000-0003-3307-5132KristinA.PerssonDepartment of Materials Science, University of California, United States of America, Molecular Foundry, Lawrence Berkeley National Laboratory, United States of America0000-0003-2495-550910.21105/joss.05183https://doi.org/10.5281/zenodo.7806199Pythonhttps://joss.theoj.org/papers/10.21105/joss.05183.pdfpython, chemistry, electrolytes, molecular dynamics, solvation structuretag: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/38012022-12-15T15:15:03Z2022-12-16T00:00:59ZQuantNBody: a Python package for quantum chemistry and physics to build and manipulate many-body operators and wave functions.acceptedv 1.0.02022-08-05 22:18:57 UTC802022-12-15 15:15:03 UTC720224759SaadYalouzLaboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France0000-0002-8818-3379MartinRafaelGullinLaboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, FranceSajanthanSekaranLaboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France10.21105/joss.04759https://doi.org/10.5281/zenodo.7440993Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.04759.pdfquantum physics and chemistry, quantum many-body systems, exact diagonalizationtag:joss.theoj.org,2005:Paper/36242022-09-12T14:09:01Z2022-09-22T15:20:57ZpyCADMium: Chemical Atoms in Diatomic Molecules. A prolate spheroidal Python module for embedding calculationsacceptedv0.92022-05-24 15:50:40 UTC772022-09-12 14:09:01 UTC720224459VictorH.ChávezDepartment of Chemistry, Purdue University, West Lafayette, Indiana, USA0000-0003-3765-2961JonathanNafzigerGridspace, Los Angeles, California, USAAdamWassermanDepartment of Chemistry, Purdue University, West Lafayette, Indiana, USA, Department of Physics and Astronomy, Purdue University, West Lafayette, Indiana, USA0000-0002-8037-445310.21105/joss.04459https://doi.org/10.5281/zenodo.7039713Pythonhttps://joss.theoj.org/papers/10.21105/joss.04459.pdfpartition density functional theory, computational chemistry, density functional theory, embedding methodstag:joss.theoj.org,2005:Paper/33952022-07-25T14:29:52Z2022-07-26T00:01:11ZRIAssigner: A package for gas chromatographic retention index calculationacceptedv0.3.22022-02-24 08:46:27 UTC752022-07-25 14:29:52 UTC720224337HelgeHechtRECETOX, Faculty of Science, Masaryk University, Kotlářská 2, Brno, Czech Republic0000-0001-6744-996XMaksymSkorykRECETOX, Faculty of Science, Masaryk University, Kotlářská 2, Brno, Czech Republic, Institute of Computer Science, Masaryk University, Brno, Czech Republic0000-0003-2056-8018MartinČechRECETOX, Faculty of Science, Masaryk University, Kotlářská 2, Brno, Czech Republic0000-0002-9318-1781ElliottJamesPriceRECETOX, Faculty of Science, Masaryk University, Kotlářská 2, Brno, Czech Republic0000-0001-5691-700010.21105/joss.04337https://doi.org/10.5281/zenodo.6884922Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.04337.pdfgas chromatography, retention index, analytical chemistry