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Peer-reviewedLicence not statedThe Journal of Chemical Physics

The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

  • Qiming Sun1
  • Matthew R. Hermes2
  • Xiaojie Wu3
  • Huanchen Zhai4,5
  • Xing Zhang4,6
  • Abdelrahman M. Ahmed7
  • Juan J. Aucar8
  • Oliver J. Backhouse9
  • Samragni Banerjee7
  • Peng Bao10
  • Nikolay A. Bogdanov11
  • Kyle Bystrom5
88 more authors
  • Frédéric Chapoton12
  • Ning-Yuan Chen13
  • Ivan Yu. Chernyshov14
  • Helen Clifford2
  • Sander J. Cohen‐Janes15
  • Zhi‐Hao Cui16
  • Yann Damour4,6
  • Nike Dattani17
  • Linus Bjarne Dittmer18
  • Sebastian Ehlert19
  • Janus Juul Eriksen20
  • Francesco A. Evangelista21
  • Simon Ewing22
  • Ardavan Farahvash16
  • Kevin Focke23
  • Yang Gao24
  • Kevin E. Gasperich25
  • Nathan Gillispie26
  • Jonas Greiner20
  • Matthew R. Hennefarth2
  • Jan Hermann19
  • Christopher Hillenbrand15
  • Joonatan Huhtasalo27
  • Basil Ibrahim9
  • Bhavnesh Jangid2
  • Alireza Nejati Javaremi28
  • Andrew J. Jenkins29
  • Yu Jin5
  • Daniel S. King30
  • Derk P. Kooi19
  • Jo S. Kurian4,6
  • Henrik R. Larsson31
  • Bryan T. G. Lau16
  • Seunghoon Lee32
  • Susi Lehtola27
  • Chenghan Li4,6
  • Hao Li33
  • Jiachen Li15
  • Rui Li4,6
  • Shuhang Li21
  • Лыхин Александр Олегович34
  • Ankit Mahajan16
  • Nastasia Mauger35
  • Pablo del Mazo‐Sevillano36
  • Jonathan E. Moussa37
  • Kousuke Nakano38
  • Verena A. Neufeld4
  • Linqing Peng4

60 listed; 100 in total.

38 affiliations
  1. 1Quantum Engine LLC 1 , Lacey, Washington 98516,
  2. 2Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago 2 , Chicago, Illinois 60637,
  3. 3Independent Researcher 3 , Santa Clara, California 95051,
  4. 4Division of Chemistry and Chemical Engineering, California Institute of Technology 5 , Pasadena, California 91125,
  5. 5Initiative for Computational Catalysis, Flatiron Institute 4 , New York, New York 10010,
  6. 6Marcus Center for Theoretical Chemistry, California Institute of Technology 6 , Pasadena, California 91125,
  7. 7Department of Chemistry and Biochemistry, The Ohio State University 7 , Columbus, Ohio 43210,
  8. 8Department of Physics, National University of Northeast Argentina 8 , Corrientes W3404AAS,
  9. 9Department of Physics, King’s College London 9 , London WC2R 2LS,
  10. 10Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun 10 , Beijing 100190,
  11. 11Max Planck Institute for Solid State Research 11 , Heisenbergstraße 1, 70569 Stuttgart,
  12. 12CNRS, Institut de Recherche Mathématique Avancée, Université de Strasbourg 12 , F-67084 Strasbourg Cedex,
  13. 13College of Chemistry, Nankai University 13 , Tianjin 300071,
  14. 14Advanced Engineering School, ITMO University 14 , St. Petersburg 191002,
  15. 15Department of Chemistry, Yale University 15 , New Haven, Connecticut 06520,
  16. 16Department of Chemistry, Columbia University 16 , New York, New York 10027,
  17. 17HPQC Labs 17 , Waterloo, Ontario N2T 2K9,
  18. 18Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University 18 , Im Neuenheimer Feld 205, 69120 Heidelberg,
  19. 19Microsoft Research AI for Science 19 , 10178 Berlin,
  20. 20DTU Chemistry, Technical University of Denmark 20 , Kemitorvet Bldg. 206, Kgs. Lyngby 2800,
  21. 21Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University 21 , Atlanta, Georgia 30322,
  22. 22Department of Chemistry, University of Chicago 22 , Chicago, Illinois 60637,
  23. 23Institute of Physical and Theoretical Chemistry, Technische Universität Braunschweig 23 , Braunschweig 38106,
  24. 24Division of Engineering and Applied Science, California Institute of Technology 24 , Pasadena, California 91125,
  25. 25Qubit Pharmaceuticals, Advanced Research Team 25 , 75014 Paris,
  26. 26Department of Chemistry, University of Memphis 26 , Memphis, Tennessee 38152,
  27. 27Department of Chemistry, University of Helsinki 27 , Helsinki FIN-00014,
  28. 28Coalescence Labs Ltd. 28 , Swindon SN25 1WJ,
  29. 29Department of Chemistry, University of Washington 29 , Seattle, Washington 98195,
  30. 30Bakar Institute of Digital Materials for the Planet, University of California 30 , Berkeley, California 94720,
  31. 31Department of Chemistry and Biochemistry, University of California 31 , Merced, California 95343,
  32. 32Department of Chemistry, Seoul National University 32 , Seoul 08826,
  33. 33College of Chemistry and Molecular Engineering, Peking University 33 , Beijing 100871,
  34. 34Department of Chemistry, Research Computing Center, University of Chicago 34 , Chicago, Illinois 60637,
  35. 35Department of Chemistry, University of Pittsburgh 35 , Pittsburgh, Pennsylvania 15218,
  36. 36Department of Physical Chemistry, University of Salamanca 36 , Salamanca 37008,
  37. 37Molecular Sciences Software Institute, Virginia Tech 37 , Blacksburg, Virginia 24060,
  38. 38Center for Basic Research on Materials (CBRM), National Institute for Materials Science (NIMS) 38 , 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047,
Open at sourcePDFDOICite

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Cite

BibTeXRIS
BibTeX
@article{sun2026python,
  title = {{The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project}},
  author = {Qiming Sun and Matthew R. Hermes and Xiaojie Wu and Huanchen Zhai and Xing Zhang and Abdelrahman M. Ahmed and Juan J. Aucar and Oliver J. Backhouse and Samragni Banerjee and Peng Bao and Nikolay A. Bogdanov and Kyle Bystrom and Frédéric Chapoton and Ning-Yuan Chen and Ivan Yu. Chernyshov and Helen Clifford and Sander J. Cohen‐Janes and Zhi‐Hao Cui and Yann Damour and Nike Dattani and Linus Bjarne Dittmer and Sebastian Ehlert and Janus Juul Eriksen and Francesco A. Evangelista and Simon Ewing and Ardavan Farahvash and Kevin Focke and Yang Gao and Kevin E. Gasperich and Nathan Gillispie and Jonas Greiner and Matthew R. Hennefarth and Jan Hermann and Christopher Hillenbrand and Joonatan Huhtasalo and Basil Ibrahim and Bhavnesh Jangid and Alireza Nejati Javaremi and Andrew J. Jenkins and Yu Jin and Daniel S. King and Derk P. Kooi and Jo S. Kurian and Henrik R. Larsson and Bryan T. G. Lau and Seunghoon Lee and Susi Lehtola and Chenghan Li and Hao Li and Jiachen Li and Rui Li and Shuhang Li and Лыхин Александр Олегович and Ankit Mahajan and Nastasia Mauger and Pablo del Mazo‐Sevillano and Jonathan E. Moussa and Kousuke Nakano and Verena A. Neufeld and Linqing Peng},
  journal = {The Journal of Chemical Physics},
  year = {2026},
  month = sep,
  doi = {10.1063/5.0337441},
  url = {http://arxiv.org/abs/2603.14155},
}
RIS
TY  - JOUR
TI  - The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project
AU  - Qiming Sun
AU  - Matthew R. Hermes
AU  - Xiaojie Wu
AU  - Huanchen Zhai
AU  - Xing Zhang
AU  - Abdelrahman M. Ahmed
AU  - Juan J. Aucar
AU  - Oliver J. Backhouse
AU  - Samragni Banerjee
AU  - Peng Bao
AU  - Nikolay A. Bogdanov
AU  - Kyle Bystrom
AU  - Frédéric Chapoton
AU  - Ning-Yuan Chen
AU  - Ivan Yu. Chernyshov
AU  - Helen Clifford
AU  - Sander J. Cohen‐Janes
AU  - Zhi‐Hao Cui
AU  - Yann Damour
AU  - Nike Dattani
AU  - Linus Bjarne Dittmer
AU  - Sebastian Ehlert
AU  - Janus Juul Eriksen
AU  - Francesco A. Evangelista
AU  - Simon Ewing
AU  - Ardavan Farahvash
AU  - Kevin Focke
AU  - Yang Gao
AU  - Kevin E. Gasperich
AU  - Nathan Gillispie
AU  - Jonas Greiner
AU  - Matthew R. Hennefarth
AU  - Jan Hermann
AU  - Christopher Hillenbrand
AU  - Joonatan Huhtasalo
AU  - Basil Ibrahim
AU  - Bhavnesh Jangid
AU  - Alireza Nejati Javaremi
AU  - Andrew J. Jenkins
AU  - Yu Jin
AU  - Daniel S. King
AU  - Derk P. Kooi
AU  - Jo S. Kurian
AU  - Henrik R. Larsson
AU  - Bryan T. G. Lau
AU  - Seunghoon Lee
AU  - Susi Lehtola
AU  - Chenghan Li
AU  - Hao Li
AU  - Jiachen Li
AU  - Rui Li
AU  - Shuhang Li
AU  - Лыхин Александр Олегович
AU  - Ankit Mahajan
AU  - Nastasia Mauger
AU  - Pablo del Mazo‐Sevillano
AU  - Jonathan E. Moussa
AU  - Kousuke Nakano
AU  - Verena A. Neufeld
AU  - Linqing Peng
PY  - 2026
DA  - 2026/09/10
JO  - The Journal of Chemical Physics
DO  - 10.1063/5.0337441
UR  - http://arxiv.org/abs/2603.14155
SN  - 0021-9606
SN  - 1089-7690
SN  - 1520-9032
ER  -