Talk:Computational chemistry

Update the Chemistry Computational Chemistry Page

We were wondering if we could have someone look over our page before we publish them on wikipedia. They are here: https://en.wikipedia.org/wiki/User:Bird_flock/Computational_chemistry

Please update your thoughts using a peer review.

GA Review

This review is transcluded from Talk:Computational chemistry/GA1. The edit link for this section can be used to add comments to the review.

Reviewer: Esculenta (talk · contribs) 00:06, 5 December 2023 (UTC)

I'm quickfailing this article because it is a far ways from meeting Good Article criteria 2b and 2c. Essentially, every statement needs a source so that it can be verified. Looking at the article, there are dozens of sentences ending paragraphs without citations, and there also many paragraphs that are completely uncited. It would take longer than the week or so timeframe of a GA to find sources for all of these statements. Esculenta (talk) 00:06, 5 December 2023 (UTC)

Hi there,

We are currently in the process of editing our page. Please be patient as we add more citations sources (which will be done by this coming Wednesday) — Preceding unsigned comment added by Erdabravest2001 (talk • contribs) 01:37, 5 December 2023 (UTC)

Hi there ,

I hope this message finds you well. I would like to share some updates regarding our recent editorial revisions, guided by the valuable insights from Ian, our Senior Educational Expert.

Upon review, Ian advised that references should be positioned at the end of a paragraph when multiple sentences draw from the same citation. We realized that our previous format, which placed the citation after the first relevant sentence, was not optimal. This oversight led to instances where only a single sentence in a paragraph was cited, which was not our intention.

To enhance the readability and professional appearance of the document, we have now adjusted the citations to follow punctuation marks, ensuring a more streamlined and coherent format. Additionally, we have updated the section headers to adopt sentence case, moving away from the previous numbered format. This change aligns with standard editorial practices and improves the overall structure of the document.

Furthermore, we have addressed the specific issue with the section titled "Algorithm: Investigate the…" by removing the colon from the heading. This alteration brings the section titles in line with our revised formatting standards.

These revisions have been an enlightening process for our team, significantly enhancing our understanding of effective and professional document formatting. We are committed to continuous improvement and appreciate the guidance provided by Ian and yourself. Please continue to review the computational chemistry page. Erdabravest2001 (talk) 02:58, 5 December 2023 (UTC)

Lol! I think you and your team are going have a rough time on Wikipedia if you continue to use ChatGPT to interface with other humans. This review has been already been closed, and despite your admirably quick efforts to tack on citations to the unsourced bits (there's still more left uncited BTW), the article is still far from meeting the GA standards, and will take lots of line-by-line editing work, evaluation, and comparison to the original sources for text-source verification. If you're serious about this, read Wikipedia:Make technical articles understandable and apply liberally throughout the article. Esculenta (talk) 03:16, 5 December 2023 (UTC)

Hi there,

Fortunately, I do not use ChatGPT when writing my emails, as it frustrates me. Could you please specify the sections with unsourced citations that were mentioned earlier? This info would be greatly helpful for ensuring accuracy and completeness in our work. Erdabravest2001 (talk) 03:30, 5 December 2023 (UTC)

Start of section "Applications", and section "Methods#Chemical dynamics". Esculenta (talk) 03:37, 5 December 2023 (UTC)

Hi there,

Understood. My team and I will endeavor to incorporate additional citations. Also could you clarify where we could simplify or try to better explain the technical language/jargon? This would also help us as well. Erdabravest2001 (talk) 03:42, 5 December 2023 (UTC)

Try reading the entire article, from top to bottom, as if you had the background knowledge of a bright high school student. Read the paragraph that starts with this sentence: "The simplest type of ab initio electronic structure calculation is the Hartree–Fock method (HF), an extension of molecular orbital theory, in which the correlated electron-electron repulsion is not specifically taken into account; only its average effect is included in the calculation." Then follows more bleeding-edge quantum mechanical theory. Why do I say that? The publication it's cited to is dated 2024 (isn't it still 2023?), and as I struggle to understand the abstract for this publication (I'm not a complete idiot, I've taken advanced uni chem. courses and intro comp. sci.), I'm wondering why it's even being used as a source for a Wikipedia article, which is supposed to be a layman-friendly introduction to the field, understandable by the hypothetical bright high school student. The entire article's not quite as bad as that specific example I pointed out, but it really needs a top-to-bottom check in this manner. Is there not a recently published, general purpose textbook on computational chemistry that could be used as a main reference? Esculenta (talk) 03:58, 5 December 2023 (UTC)

Hi,

I agree that our content should be easily understood by an informed high school student. Currently, I am fine-tuning my approach to balance detailed coverage with succinctness. I'm committed to identifying the appropriate level of detail for different situations. While my background in writing for a newspaper has equipped me with skills in clear communication, I am continually developing my ability to maintain neutrality and prevent any perceived bias.

I would also like to offer my apologies regarding the source in question. It appears legitimate, but there is a chance it might be a pre-print, necessitating further verification.

Another comment that I want to address:

"The simplest type of ab initio electronic structure calculation is the Hartree–Fock method (HF), an extension of molecular orbital theory, in which the correlated electron-electron repulsion is not specifically taken into account; only its average effect is included in the calculation." Then follows more bleeding-edge quantum mechanical theory.

Although my team and I were not directly responsible for writing this specific section of the methods, we acknowledge the need for revision. We plan to revise this paragraph soon and will work on simplifying the language in the coming days.

Additionally, I'd like to inquire about the adherence to Wikipedia's guidelines concerning source diversity, particularly regarding the predominant use of a single textbook. Is this practice in line with Wikipedia's standards? Erdabravest2001 (talk) 04:24, 5 December 2023 (UTC)

Check out WP:PST to see what Wikipedia's standards are for sourcing. Ok, I've had enough of talking to GPT, good luck with your assignment. Esculenta (talk) 04:29, 5 December 2023 (UTC)

Hi there,

Thank you for your help and support. Have a good evening. Erdabravest2001 (talk) 04:54, 5 December 2023 (UTC)

Concerning the structure of this article's introduction.

First of all, we must establish the technical depth required in order to approach this very specific article from a generalized perspective, and more importantly the familiarity required across its many-scale implementations.

I say this not to claim such I possess, it would be a great honor to be of contact with a senior computational chemist fitting such description such that they could supervise and manage the entire structure of this article, one whose ranks would be among figures such as Prof. Grimme.

Sadly, as an open-sourced encyclopedia largely dependent on the efforts of unpaid volunteers, both due diligence and cooperation are necessary especially when it comes to highly technical articles that can remain unmaintained for years despite their utmost importance, especially to students, enthusiasts, and experts alike, which this article fits in categorization.

I do not appreciate having an unwarranted reversion of technical details I exerted especially when it concerned sections that had been directly warranted and flagged to be requiring of such edits. Especially when not only is the article unmaintained and of need more expansion despite it being on a field central to current research, not only do such edits push it further back and culls it of a proper syntax befitting a well-written introduction, justification behind which are fully absent and when mentioned do point to an inherent lack of scientific expertise concerning this field.

The original introduction depended largely on casual exposition, which did convey a good image but lacked the rigidity and structure demanded especially in this article. It lacked in references, depending largely on slightly relevant tertiary sources while lacking in proper clarification. Few examples would be that computational chemistry isn't based on theoretical chemistry, a claim which shares the same sentiment as to claiming astrophysics depends on Newtonian Mechanics owing to Newton's work on gravity, it is based on modern physics, be it chemistry, physics or biology. But especially relevant to this field, not to bioinformatics, biophysics or solid-state physics, research in it is predominantly quantum chemistry. ~2026-20300-96 (talk) 15:36, 4 April 2026 (UTC)

Concerning the editor, which has dedicated their time to both vandalization and harassment of both this article and me.

Not only have they presented utterly zero clarification or justification, which is very resembling of either harassment or vandalization. They have proceeded to ignore my requests of clarifications, this very talk thread, and spending few minutes on the community portal. ~2026-20300-96 (talk) 15:39, 4 April 2026 (UTC)

You are reverting edits by two experienced theoretical chemists. Please do your due diligence first before entering into edit wars. Please also read WP:5P. Ldm1954 (talk) 15:41, 4 April 2026 (UTC)

And you do realize that you are engaging with a fellow colleague, do you not? Had it been somehow delivered that I approach this with such conviction as a baccalaureate?

Regardless of any level of personal matters which is irrelevant beyond both my and your contribution to this platform, the very reason I stand by the version I had last arrive at is the utter lack of technical credential that could warrant such reversals.

Computational chemistry is theoretical chemistry?! Molecules, groups of molecules, and atoms? Your background serves a future reader no use if it serves to them edits that a senior student would be more creative in approaching.

There are no edit wars, there is your blatant patronizing behavior and lack of respect of both this community, its articles, and of me failing to see beyond you and "your experienced theoretical chemist" egos. Because had this conversation been construction at any instance, you would find that we both share many agreements concerning this article, as much as do its previous contributors and those who had left the flags I edited it in response to.

I care not about what text I had wrote, but rather about what you substitute it with which is *nothing.* A reversion devoid in both material and justification, one that removed mostly contributions that had not been even by me. It would be dubious for me to sit and allow you to simply butcher the introduction leaving it at such sad state.

You are most certainly welcome to improve it even if it means that that would lead to any word I had contributed being rewritten, as long as it remains that a future reader, a prospective student or a science enthusiast, will end up properly understanding the essence of this field and not left confused by the lack of both clarification and coherence. You approached this personally from the start, you chose to do an unwarranted and unjustified major edit reverting what I wrote and with your friend removing more than its content in what many others had contributed. And now you instead choose to personally attack me, harass me on my wall, and flaunt your supposed credentials and experience which lacking anything in quality or context.

Either you actually explain your edits, properly establish a consensus to removing more than 10% of the effective byte count by you and "your friend," and set aside any irrelevant patronizing or irrelevant demeanor and either come up with a reason unto why such a major edit is important and is as good as is without any substitutions, edits, or improvements, or you actually provide a proper edit that both satisfies your personal needs and the basic expectations of a good article beyond what it was at first. I have stated everything necessary for my consensus and I'm done for now with this conversation until you choose to be cooperative. ~2026-20300-96 (talk) 16:08, 4 April 2026 (UTC)

"Consensus" is central to Wikipedia's community and identity, not only have they failed to engage in any constructive discussion and ignored my attempts at arriving at any level of compromise but instead chose to engage in an edit war minutes right after my thoroughly explained and argued of an invalid removal and reversion of both text directly flagged for exposition and credited to the contributions of many editors previous to me.

I believe few exposition would be of perfect clarification from "Help:Reverting."

"However, in situations involving content disputes, offering a well-reasoned and politely worded justification is important to avoid unnecessary disagreements and to promote constructive collaboration." None given, and none presented.

"Ultimately, it is the responsibility of the person reverting edits on the page to be sure that any intervening helpful edits are not reverted, or unhelpful edits re-applied to the article"

From Writing good articles:

"In determining consensus, consider the quality of the arguments, the history of how they came about, the objections of those who disagree, and existing policies and guidelines. The quality of an argument is more important than whether it represents a minority or a majority view. The arguments "I just don't like it" and "I just like it" usually carry no weight whatsoever."

The responsibility and accountability in removing 10% of an unmaintained article falls upon the rather demeaning and patronizing party especially when it lacks in both clarification, justification, or any due diligence and goes out of its towards harassment and neglecting any proper consensus.

The projection of a highly contentious edit, both thoroughly explained, justified, and argued for as is required of this forum and of my personal scientific premise, as an edit war is nothing but disrespectful both to me and to this community.

Do remember that, and I quote:

"The choice of method to use in complex situations is often based on your experience with the process and the available tools. Keep in mind that if you get into a situation which you find difficult to resolve, it is always possible to completely revert your own edit(s) and return the article to the condition in which you found it before the edit."

And the situation we arrive at now currently is an unwarranted removal of more than 10% of the effective byte count without any replacement, explanation, or improvement but leaving the article desolate in introduction. ~2026-20300-96 (talk) 15:50, 4 April 2026 (UTC)

As previously stated, your edits were reverted as inappropriate by two senior theoretical chemists.

1. You added material to the lead which is not in the body, this is inappropriate. Please read WP:MOS.
2. You added opinion about what the relevance is, which is dubious and not WP:DUE.
3. You added your view of what it is for. Personally I do not agree with your spin, there are vast applications in areas such as catalysis, mechanochemistry, tribochemistry, tribology, surface science etc. Those are just a few.

If you feel a change is needed with more opinions I suggest raising them at WT:Chemistry. Please reread WP:5P4, personal attacks can lead to banning. I also strongly suggest you check who has reverted your edits. Ldm1954 (talk) 16:04, 4 April 2026 (UTC)

I don't think the sources support the claim that "research in it is predominantly quantum chemistry." but it is a major part to be sure. But we have an article on quantum chemistry, so we need to summarize that article here.

"Few examples would be that computational chemistry isn't based on theoretical chemistry,..." I don't understand this comment. It is counter to my understand and to sources I've read so maybe I am just misunderstanding. Johnjbarton (talk) 19:26, 4 April 2026 (UTC)

History section tag

@Johnjbarton, of the 22 refs in the History section, 10 are books/reviews which are secondary, 6 are historical (+/- 1). Do we really need that tag? Ldm1954 (talk) 20:10, 4 April 2026 (UTC)

In my opinion, yes. The books/reviews cited are written by the people mentioned in the History: these do not verify that the people or the books are historically significant. For example:

• Building on the founding discoveries and theories in the history of quantum mechanics, the first theoretical calculations in chemistry were those of Walter Heitler and Fritz London in 1927, using valence bond theory. cites Heitler, W.; London, F. (1927-06-01). "Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik". Zeitschrift für Physik (in German). 44 (6): 455–472. Bibcode:1927ZPhy...44..455H. doi:10.1007/BF01397394. ISSN 0044-3328. S2CID 119739102.. Is this the first significant computational chemistry results? We can't verify this from the book.

To be sure some of the later paragraphs might be better. If the tag bothers you, remove it, not a big deal. Johnjbarton (talk) 20:23, 4 April 2026 (UTC)

I believe most of the history will be need to cite reviews which refer back to earlier work. For example, Pople's Nobel lecture says "A major advance occurred in 1951 with the publication from Chicago of the Roothaan equations [1]." This is a secondary source, where as Roothaan's own paper is not (nor Ruedenberg who does not even mention Roothaan).

One standalone history I've found is Chapter 1 of

• Dykstra, C., Frenking, G., Kim, K., & Scuseria, G. (Eds.). (2011). Theory and applications of computational chemistry: the first forty years. Elsevier.

Johnjbarton (talk) 20:37, 4 April 2026 (UTC)

A fair point. @Erdabravest2001, if you are still active did you find any history sources that could be added? Ldm1954 (talk) 20:39, 4 April 2026 (UTC)

RE: History Section Tag

Hi @Ldm1954,

I had to get a new account because my school account.

I have been a little busy with school. I didn't have a chance to find history resources. Please give me some time. Erdabravest (talk) 17:49, 19 April 2026 (UTC)