'We were here before the Web and hype…': a brief history of and tribute to the Computational Chemistry List

Autor: Frédéric Wieber, Alejandro Pisanty, Alexandre Hocquet

Publikováno v: Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-3 (2018)

Abstract The Computational Chemistry List is a mailing list, portal, and community which brings together people interested in computational chemistry, mostly practitioners. It was formed in 1991 and continues to exist as a vibrant discussion space, h

Externí odkaz: https://doaj.org/article/ba0436deec8b4d8aa125815d02ce4b92

Epistemic issues in computational reproducibility: software as the elephant in the room

Autor: Frédéric Wieber, Alexandre Hocquet

Publikováno v: European Journal for Philosophy of Science
European Journal for Philosophy of Science, Springer, 2021, 11 (2), ⟨10.1007/s13194-021-00362-9⟩

Computational reproducibility (i.e. issues of reproducibility stemming from the computer as a scientific tool) possesses its own dynamics and narratives of crisis. Alongside the difficulties of computing as an ubiquitous yet complex scientific activi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bd0edea9af0911324222b48a5a9a891
https://doi.org/10.1007/s13194-021-00362-9

Is open scholarship even possible with Zoom?

Autor: Alexandre Hocquet

Publikováno v: The Conversation
The Conversation, The Conversation France, 2020
HAL

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::84c0813f0804c2ecdd9424bc65ecf563
https://hal.archives-ouvertes.fr/hal-03203556

Models, Parameterization, and Software: Epistemic Opacity in Computational Chemistry

Autor: Alexandre Hocquet, Frédéric Wieber

Publikováno v: Perspectives on Science
Perspectives on Science, Massachusetts Institute of Technology Press (MIT Press), 2020, 28 (5), pp.610-629. ⟨10.1162/posc_a_00352⟩

International audience; Computational chemistry grew in a new era of “desktop modeling,” which coincided with a growing demand for modeling software, especially from the pharmaceutical industry. Parameterization of models in computational chemist

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6933e29f5dd661d54a1aef78c60d809
https://halshs.archives-ouvertes.fr/halshs-03136375

Méthodes de modélisation en chimie computationnelle : pluralisme et pragmatisme, software et benchmarking

Autor: Frédéric Wieber, Alexandre Hocquet

Publikováno v: Philosophie de la chimie
Philosophie de la chimie, 2020
HAL

International audience; La chimie computationnelle est un domaine de la chimie qui développe des outils et méthodes informatiques pour appréhender, de manière théorique, les objets chimiques : molécules, macromolécules, solides, etc. L'adjecti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::c799f52bb99eb7d44560fc3502b9f4c1
https://hal.archives-ouvertes.fr/hal-02490889/file/Wieber&Hocquet-2020-DeBoeck.pdf