{"id":636,"date":"2023-10-23T15:08:24","date_gmt":"2023-10-23T15:08:24","guid":{"rendered":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/?page_id=636"},"modified":"2024-03-22T15:15:39","modified_gmt":"2024-03-22T15:15:39","slug":"python-notebooks","status":"publish","type":"page","link":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/python-notebooks\/","title":{"rendered":"Python notebooks"},"content":{"rendered":"<p>These files are interactive Python Jupyter Notebooks hosted on <a href=\"https:\/\/colab.research.google.com\/\">Google Colaboratory<\/a>, which enable the execution of scripts online using Google&#8217;s cloud computing resources. Alternatively, they can be stored locally and executed using local <a href=\"https:\/\/jupyter.org\/\">Jupyter Lab\/Notebook<\/a> or other compatible software. Please note that adjustments may be necessary for code snippets related to file reading and writing if opting for local execution.<\/p>\n<p>Admittedly, we are amature programmers. Any feedback on errors or potential script improvements would be much appreciated.<\/p>\n<p><strong>Scripts related to reaction kinetics:<\/strong><\/p>\n<ul>\n<li>Fitting simple bimolecular kinetic data to determine the rate constant (irreversible A + B &gt; C, considering [A] and [B]). <a href=\"https:\/\/colab.research.google.com\/drive\/1LsHmBT2GYA0QWXiv_-1YhPMdDowXGMRP?usp=sharing\">link<\/a><\/li>\n<li>Fitting simple bimolecular kinetic data to determine the rate constant (irreversible A + B &gt; C, considering [A], [B], and [C]). <a href=\"https:\/\/colab.research.google.com\/drive\/10h3DKmUKoPB8gT0s3auDHhIZu8-r15Ia?usp=sharing\">link<\/a><\/li>\n<li>Fitting simple bimolecular kinetic data to determine the rate constants (reversible A + B &lt;&gt; C, considering [A], [B], and [C]). <a href=\"https:\/\/colab.research.google.com\/drive\/1EkfKW8q0c_p4ILO0E779kYR3lsLDWbMD?usp=sharing\">link<\/a><br \/>\n<em>* A sample dataset (<a href=\"https:\/\/drive.google.com\/file\/d\/1yAjNCOjmyvX6AL0BQUUckJJT81loUKcI\/view?usp=share_link\">link<\/a>) is available for use with above three notebooks.<\/em><\/li>\n<li>Comparing the temperature effect on reactions with different activation energy (Ea, Arrhenius model). <a href=\"https:\/\/colab.research.google.com\/drive\/1ny_xSeoOWh7xz_mmlJasfZPo_u1oez5q?usp=sharing\">link<\/a><\/li>\n<li>Simulating the distribution of species (reactants and products) for two competing reactions. <a href=\"https:\/\/colab.research.google.com\/drive\/1FGEb3GgZm28nCVQCqHbMtc83uQ8i9Imt?usp=sharing\">link<\/a><\/li>\n<\/ul>\n<p><strong>(Simple) H\u00fcckel molecular orbitals theory:<\/strong><\/p>\n<ul>\n<li>Generating H\u00fcckel Hamiltonian matrix from molecular SMILES string and calculate the orbital energies and coefficients. <a href=\"https:\/\/colab.research.google.com\/drive\/1BE0aXDqAEAWV_42iadY7pkE6J79Moa-N?usp=sharing\">link<\/a><\/li>\n<\/ul>\n<p><strong>Chemical equilibrium:<\/strong><\/p>\n<ul>\n<li>Examining the distribution of polyprotic acid\/base species as a function of pH. <a href=\"https:\/\/colab.research.google.com\/drive\/10slXYorX5XqIydIQFeofTqxjKm2WS0C_?usp=drive_link\">link<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>These files are interactive Python Jupyter Notebooks hosted on Google Colaboratory, which enable the execution of scripts online using Google&#8217;s cloud computing resources. Alternatively, they can be stored locally and executed using local Jupyter Lab\/Notebook or other compatible software. Please note that adjustments may be necessary for code snippets related to file reading and writing [&hellip;]<\/p>\n","protected":false},"author":1731,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-636","page","type-page","status-publish","hentry"],"jetpack_sharing_enabled":true,"meta_box":[],"_links":{"self":[{"href":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/wp-json\/wp\/v2\/pages\/636","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/wp-json\/wp\/v2\/users\/1731"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/wp-json\/wp\/v2\/comments?post=636"}],"version-history":[{"count":9,"href":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/wp-json\/wp\/v2\/pages\/636\/revisions"}],"predecessor-version":[{"id":700,"href":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/wp-json\/wp\/v2\/pages\/636\/revisions\/700"}],"wp:attachment":[{"href":"https:\/\/blogs.cardiff.ac.uk\/team-wu\/wp-json\/wp\/v2\/media?parent=636"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}