{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T23:02:23Z","timestamp":1740178943751,"version":"3.37.3"},"reference-count":0,"publisher":"Pontifical Catholic University of Sao Paulo (PUC-SP)","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Hist. Ciencia Ens."],"abstract":"<jats:p>Resumo \nOs computadores s\u00e3o omnipresentes na sociedade atual e s\u00e3o usados por todos em qu\u00edmica de forma rotineira para escrever, desenhar estruturas, fazer pesquisas e comunicar, entre outras atividades. Mas em qu\u00edmica, os computadores t\u00eam um papel mais profundo, havendo uma \u00e1rea de investiga\u00e7\u00e3o conhecida como \u201cqu\u00edmica computacional\u201d. A hist\u00f3ria desta \u00e1rea confunde-se, em parte, com a hist\u00f3ria da qu\u00edmica qu\u00e2ntica, mas os computadores s\u00e3o uma parte fundamental do seu sucesso. S\u00f3 com os computadores se tornou poss\u00edvel fazer c\u00e1lculos de estrutura eletr\u00f3nica com n\u00fameros muito grandes de eletr\u00f5es e \u00e1tomos. Estes c\u00e1lculos envolvem milh\u00f5es de opera\u00e7\u00f5es matem\u00e1ticas que s\u00f3 esta ferramenta tornou realiz\u00e1veis em tempo \u00fatil. Muitas vezes s\u00e3o tamb\u00e9m os aspectos computacionais que v\u00e3o condicionar e fazer avan\u00e7ar este tipo de c\u00e1lculos. Exemplos disso s\u00e3o as bases de fun\u00e7\u00f5es que s\u00e3o atualmente de tipo Gaussiano quando se esperaria que fossem outro tipo de fun\u00e7\u00f5es. Por outro lado, os resultados destes c\u00e1lculos e as suas simplifica\u00e7\u00f5es v\u00e3o contribuir para as teorias e modelos atualmente existentes. Ao mesmo tempo, a realiza\u00e7\u00e3o de elevados n\u00fameros de c\u00e1lculos ao mesmo tempo e a presen\u00e7a de grandes matrizes, deu origem \u00e0 vetoriza\u00e7\u00e3o e \u00e0 paraleliza\u00e7\u00e3o e aos m\u00e9todos num\u00e9ricos e de programa\u00e7\u00e3o associados. A necessidade de catalogar grandes n\u00fameros de mol\u00e9culas, rea\u00e7\u00f5es qu\u00edmicas e dados (patentes, relat\u00f3rios, artigos e outros), deu origem aos primeiros bancos de dados cient\u00edficos. Por outro lado, a necessidade de representar grandes quantidades de mol\u00e9culas originar\u00e1 novas formas de representa\u00e7\u00e3o, apropriadas aos computadores. Paralelamente, a visualiza\u00e7\u00e3o da estrutura das mol\u00e9culas ter\u00e1 grande avan\u00e7o com os computadores. N\u00e3o s\u00f3 a representa\u00e7\u00e3o de grandes quantidades de dados se tornou poss\u00edvel, mas a anima\u00e7\u00e3o dos movimentos moleculares vieram trazer um aspecto novo. Para al\u00e9m das metodologias de representa\u00e7\u00e3o, temos hoje em dia acesso \u00e0s ferramentas da realidade virtual e realidade aumentada. Estas ferramentas permitem abordagens ainda mais gerais, nomeadamente no ensino. Atualmente, os equipamentos laboratoriais s\u00e3o tamb\u00e9m quase todos controlados por computador, sendo os seus resultados tratados e analisados de forma computacional, ou como auxiliar, ou de forma mais profunda, recorrendo a redes neuronais e intelig\u00eancia artificial. Paralelamente a isto, far-se-\u00e1 uma breve refer\u00eancia \u00e0 hist\u00f3ria do ensino desta mat\u00e9ria nas universidades\u00a0 de Portugal e Brasil.\u00a0\u00a0\u00a0 \nPalavras-chave: computadores, estrutura eletr\u00f3nica, simula\u00e7\u00e3o computacional, ensino da qu\u00edmica computacional\nAbstract \nComputers are ubiquitous in today's society and are routinely used by everyone in chemistry to write, design structures, do research, and communicate, among other activities. But in chemistry, computers play a deeper role, with an area of \u200b\u200binvestigation known as \u201ccomputational chemistry\u201d. The history of this field is, in part, intertwined with the history of quantum chemistry, but computers are a fundamental part of its success. Only with computers was it possible to make calculations of electronic structure with very large numbers of electrons and atoms. These calculations involve millions of mathematical operations that only this tool has made possible in a timely manner. Often, it is also the computational aspects that are conditional and advance these types of calculations. Examples of this are the bases of functions that are actually Gaussian in type when you would expect them to be other types of functions. On the other hand, the results of these calculations and their simplifications will contribute to the currently existing theories and models. At the same time, the performance of large numbers of calculations at the same time and the presence of large matrices gave rise to vectorization and parallelization and the associated numerical and programming methods. The need to catalog large numbers of molecules, chemical reactions, and data (patents, reports, articles, and others) gave rise to the first scientific databases. On the other hand, the need to represent large numbers of molecules will give rise to new forms of representation, suitable for computers. At the same time, the visualization of the structure of molecules will have a great advance with computers. Not only did the representation of large amounts of data become possible, but the animation of molecular movements brought a new aspect. In addition to representation methodologies, we still have access to virtual reality and augmented reality tools. These tools allow even more general approaches, particularly in teaching. Currently, laboratory equipment is also almost all computer-controlled, and its results are processed and analyzed in a computational way, either as an aid or in a more profound way, using neural networks and artificial intelligence. In parallel\u00a0 to this, a brief reference is made to the teaching of Computational Chemistry in the Universities of Portugal and Brazil.\nKeywords: Computers, Electronic structure, Computational simulation <\/jats:p>","DOI":"10.23925\/2178-2911.2022v25espp140-153","type":"journal-article","created":{"date-parts":[[2022,12,5]],"date-time":"2022-12-05T14:32:43Z","timestamp":1670250763000},"page":"140-153","source":"Crossref","is-referenced-by-count":0,"title":["Hist\u00f3ria da qu\u00edmica computacional e do uso dos computadores em qu\u00edmica"],"prefix":"10.23925","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4640-7039","authenticated-orcid":false,"given":"S\u00e9rgio Paulo Jorge","family":"Rodrigues","sequence":"first","affiliation":[]},{"given":"Pedro","family":"Caridade","sequence":"additional","affiliation":[]}],"member":"10019","published-online":{"date-parts":[[2022,9,29]]},"container-title":["Hist\u00f3ria da Ci\u00eancia e Ensino: construindo interfaces"],"original-title":[],"link":[{"URL":"https:\/\/revistas.pucsp.br\/index.php\/hcensino\/article\/download\/57828\/40461","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/revistas.pucsp.br\/index.php\/hcensino\/article\/download\/57828\/40461","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,12,5]],"date-time":"2022-12-05T14:32:44Z","timestamp":1670250764000},"score":1,"resource":{"primary":{"URL":"https:\/\/revistas.pucsp.br\/index.php\/hcensino\/article\/view\/57828"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,9,29]]},"references-count":0,"URL":"https:\/\/doi.org\/10.23925\/2178-2911.2022v25espp140-153","relation":{},"ISSN":["2178-2911"],"issn-type":[{"type":"electronic","value":"2178-2911"}],"subject":[],"published":{"date-parts":[[2022,9,29]]}}}