# "We were here before the Web and hype...": a brief history of and tribute to the Computational Chemistry List

Frédéric Wieber, Alejandro Pisanty, Alexandre Hocquet

► To cite this version:

Frédéric Wieber, Alejandro Pisanty, Alexandre Hocquet. "We were here before the Web and hype...": a brief history of and tribute to the Computational Chemistry List. Journal of Cheminformatics, 2018, 10 (1), pp.67. 10.1186/s13321-018-0322-7. halshs-01959306

HAL Id: halshs-01959306

https://shs.hal.science/halshs-01959306v1

Submitted on 2 Oct 2025

HAL is a multi-disciplinary open access
archive for the deposit and dissemination of sci-
entific research documents, whether they are pub-
lished or not. The documents may come from
teaching and research institutions in France or
abroad, or from public or private research centers.

L'archive ouverte pluridisciplinaire HAL, est
destinée au dépôt et à la diffusion de documents
scientifiques de niveau recherche, publiés ou non,
émanant des établissements d'enseignement et de
recherche français ou étrangers, des laboratoires
publics ou privés.

<figure><img src="image_1.png" /></figure>

Distributed under a Creative Commons Attribution 4.0 International License
## MEETING REPORT

## Open Access

<figure><img src="image_2.png" /></figure>

Check for
updates

# "We were here before the Web and hype...": a brief history of and tribute to the Computational Chemistry List

Frédéric Wieber¹, Alejandro Pisanty² and Alexandre Hocquet¹*

### 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, highly valued by its members, and serving both its original and new functions. Its duration has been unusual for online communities. We analyze some of its characteristics, the reasons for its duration, value, and resilience, the ways it embodies and preceded the affordances of online communities recognized elsewhere long after its foundations, and project some aspects into the future. We also highlight its value as a corpus for historians of science.

**Keywords:** Computational chemistry, Mailing list, History, CCL, Computational Chemistry List

"Can you imagine that the CCL is more than 10 years old? We were here before the Web and hype...". This excerpt from a message by Jan Labanowski to the Computational Chemistry mailing List (hereafter referred to as the CCL), written to ask for support to its members, was posted in 2001 [1]. The CCL is now 27 years old and still here now that the hype has died down...

The CCL is a mailing list, portal, and community which brings together people interested in computational chemistry, mostly practitioners. It was formed in 1991 by initiative of Jan Labanowski, at the time a computational chemistry specialist in the Ohio Supercomputing Center, as a mailing list for the hundred persons who had participated in a workshop he had organized together with one of the founding fathers of the field, Charles Bender. The purpose of the list as first created was to continue the lively discussions and encounters that had taken place in the workshop and help grow the field which was accelerating due to the recent availability of maturing quantum, classical and semi-empirical methods, of supercomputers and their power, of personal computers and their

flexibility and interoperability, of promising software packages bound to occupy a market niche in the chemical and pharmaceutical industry.

The list has undergone many transformations and survived—even thrived—through them. It went from the original hundred to several thousands members; from a strict, ASCII mailing list to a combination of mailing list, online forum, and portal containing document and software repositories, event announcements, and other communicational resources for the practitioners.

At its core the CCL still is a mailing list, a quaint survivor from early Internet time, in which discussions take place about general principles, practical interpretations of theory, and computational methods. The membership of the list has evolved but continues to hold a mix of theoreticians, computationalists, and experimentalists; of highly experienced practitioners, well known in the field and sometimes founders of it, blended together with young researchers and researchers from communities that are not mainstream for high-powered computational chemistry—young researchers, researchers in industrial laboratories where they may be the only specialist, and researchers in developing countries.

In this respect, the CCL is a typical mailing list of its time as many other flourished in the eighties and nineties in various scientific fields (though a majority of them

<footnote>*Correspondence: alexandre.hocquet@univ-lorraine.fr
¹Archives Poincaré - Philosophie et Recherches sur les Sciences et les Technologies, UMR 7117 CNRS & Université de Lorraine, Nancy, France
Full list of author information is available at the end of the article</footnote>
eventually withered). The genealogy of mailing lists as a communication tool between scientists can be traced back to the times of the fledgling Arpanet. The aim of the computer scientists involved in this project was to develop protocols for the communication between computers. In so doing, they have also built the first tools of human computer-mediated communication. Broadly speaking, the scholarly mailing lists can even be seen as the modern version of the salons of the Enlightenment ages, designed by scholars for scholars [2].

Some factors that have made the CCL so durable and resilient through changes are that the communication style is friendly and horizontal; discussions are frank and sometimes sharp but hardly ever hostile; the community is strongly self-regulated for productive discussions; the style and contents imprinted by the founder, Jan Labanowski; the perception of all members that the list provides value; the diversity, broad but not wild, of discussion subjects; and a level of tolerance by members to other members, especially to those less experienced (“n00bs” in Internet parlance) who may inadvertently test established but unwritten rules, restart old discussions or thread well-trodden paths, or become shrill too fast.

The CCL is thus also an exceptional mailing list. Its transparency (the archive is open to all), inclusivity (a poster does not need to subscribe to send a message) and its ethos as designed by a mix of terms of service, moderation practices and moderator personality are key to its persistence. It is particularly important that its definition of topicality allows to blend the theoretical parts of daily practices with the technical parts, and even the commercial ones (something unique to the CCL). The CCL as a tool for the community is thus not only a way to “educate and get educated” (in Labanowski’s words [3]), but also an arena where a vast diversity of topics can be debated.

Pisanty and Labanowski had led a survey of membership from which some of the above conclusions were extracted [4], and Labanowski published about the difficult role of moderator on the CCL [5]. Hocquet and Wieber have more recently discussed the history and activity of the CCL [6]. They have for example explored aspects such as the performative functions of language in the list on the one hand and discourse structure on the other [7].

The language used in Internet fora is neither written nor oral: it has been described as quasi-orality [8]. In scientific mailing lists, it consists in a mix of scholar talk, informal talk and technical talk. In the CCL, this pidgin is perfectly suited to the diversity of topics of concerns to a professionally diverse community. It is notable that most conversations revolve around software as a topic, at the intersection of theories/modelling methods/publications/coding/software support and maintenance/licensing/hardware benchmarking/sales [6].

The “threaded conversation” structure (where the header of a first post defines the topic of a series of answers thus constituting a thread) is a typical and ubiquitous structure of discourse within lists and fora of the Internet. It is pivotal to the structure and topicality of debates within the CCL as an arena. The flame wars (as the liveliest episodes) give valuable and unique information to historians to comprehend what is at stake in the computational chemistry community [9].

Viewed from the present, the CCL has been and continues to be an immensely valuable resource. It also embodied *avant la lettre* some of the affordances that Boyd [10], Baym, [11] and many others have identified for social media, such as persistence, replicability, scalability, and searchability. Equally and in consequence the CCL provides amplifying, recording and spreading information and social acts.

Online social media not only comes to mind as an analogy for what the CCL achieves in its combination of mailing list, online forum, and portal, but also as a threat to the CCL in the long term. A number of groups exist on Facebook and LinkedIn, and increasingly also in the online platforms of learned societies like the Institute of Electrical and Electronic Engineers (IEEE) in which discussions on subjects similar to the CCL's take place. They may oppose less friction to membership, provide richer interactions, and supply software, datasets, literature, and other resources, in formats with which especially younger researchers and students are familiar. However, they have not “caught” enough to displace the CCL, in part because some of the most valued members of the CCL have not migrated to those platforms, either for professional purposes only, or at all. The most valuable resource that keeps the CCL together, in this view, is its own community.

It is a general trend in scholarly communities to give up on mailing lists (as a tool created, designed and maintained by scholars for scholars), like the CCL or the other chemistry related CHMINF-L list [12], and surrender to social media (as services to extract marketing value where scholars are dispossessed of their tools): the CCL is a place of resistance in this respect. There are a few groups and discussions on computational chemistry on Reddit and Facebook which we inspected for this paper but none achieve the function and reach of the CCL; the Reddit discussion thread points to the CCL.

In the future the CCL may face some challenges. Jan Labanowski may retire and leave the stewardship of the community in someone else's hands. How this would be determined is unclear. A group or forum on an online social media platform may attract enough participants, quality discussions, and resource circulation that members may stop using CCL above the level required
to keep it alive (in terms of frequency and of quality of interactions).

Finally, from the historian's point of view, the issue of the preservation of CCL heritage (and scholar fora heritage in general) is essential. Not only the text of the corpus of messages has to be perennially archived, but also their related metadata, timestamps, headers that define topics, etc. Mailing lists archives are a unique opportunity for historians to explore interactions, debates, even tensions among scientists that reveal a lot about scientific communities: they constitute an important alternative to more official sources such as published papers [13].

**Authors' contributions**

FW, AP and AH contributed equally to the writing of the manuscript and relevant work therein.

**Author details**

¹ Archives Poincaré - Philosophie et Recherches sur les Sciences et les Technologies, UMR 7117 CNRS & Université de Lorraine, Nancy, France. ² Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México, CDMX 04510, México.

**Acknowledgements**

The paper is dedicated to Jan K. Labanowski.

**Competing interests**

The authors declare that they have no competing interests.

**Availability of supporting data**

Not applicable.

**Funding**

This work is not financially supported.

**Publisher's Note**

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Received: 23 November 2018 Accepted: 14 December 2018

Published online: 18 December 2018

**References**

1. Labanowski JK (2001) From the maintainer of the CCL. Comput Chem List. http://www.ccl.net/cgi-bin/ccl/message-new?2001+05+17+008. Accessed 26 Feb 2018

2. Paloque-Bergès C (2018) Qu'est-ce qu'un forum internet ?: une généalogie historique au prisme des cultures savantes numériques. OpenEdition Press. http://books.openedition.org/oep/1843. Accessed 26 Feb 2018

3. Labanowski J (2007) Interview with Jan Labanowski, administrator of the CCL (personal communication)

4. Pisanty A, Labanowski JK (1996) Electronic mailing lists and chemical research: a case study. TrAC Trends Anal Chem 15(2):53–56

5. Labanowski JK (2007) Free speech, quality control, and flame wars. Academic. http://www.jstor.org/stable/40253815. Accessed 13 Oct 2011

6. Hocquet A, Wieber F (2017) "Only the initiates will have the secrets revealed": computational chemists and the openness of scientific software. IEEE Ann Hist Comput 39(4):40–58. https://doi.org/10.1109/MAHC.2018.1221048

7. Hocquet A, Wieber F (2018) Mailing list archives as useful primary sources for historians: looking for flame wars. Internet Hist 2(1–2):38–54. https://doi.org/10.1080/24701475.2018.1456741

8. Hert P (1999) Quasi-oralité de l'écriture électronique et sentiment de communauté dans les débats scientifiques en ligne. Réseaux 17(97):211–259

9. Wieber F, Hocquet A (2018) Computational chemistry as "Voodoo Quantum Mechanics": models, parameterization, and software. ArXiv preprint; http://arxiv.org/abs/1812.00995

10. boyd D (2011) Social network sites as networked publics: affordances, dynamics, and implications. In: Papacharissi Z (ed) A networked self: identity, community and culture on social network sites. Routledge, New York, pp 39–58

11. Baym NK (2010) Personal connections in the digital age. Wiley, Cambridge, p 196

12. Wiggins G (1995) CHMINF-L: The chemical information sources discussion list. JASIS 46:614–617

13. Cerf VG (2011) Avoiding "Bit Rot": long-term preservation of digital information. Proc IEEE 99(6):915–916

Ready to submit your research? Choose BMC and benefit from:

* fast, convenient online submission

* thorough peer review by experienced researchers in your field

* rapid publication on acceptance

* support for research data, including large and complex data types

* gold Open Access which fosters wider collaboration and increased citations

* maximum visibility for your research: over 100M website views per year

At BMC, research is always in progress.

Learn more biomedcentral.com/submissions

<figure><img src="image_3.png" /></figure>