{"id":106,"date":"2009-04-03T13:53:32","date_gmt":"2009-04-03T12:53:32","guid":{"rendered":"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=106"},"modified":"2009-04-03T13:53:50","modified_gmt":"2009-04-03T12:53:50","slug":"a-lab-in-a-backpack","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=106","title":{"rendered":"A lab in a backpack"},"content":{"rendered":"
\n

We recently developed a new computational chemistry practical laboratory here at Imperial College. I gave a talk about it at the recent ACS meeting in Salt Lake City. If you want to see the details of the lab, do go here<\/a>. The talk itself contains further links and examples. Perhaps here I can quote only the final remark, namely that computational chemistry can now provide chemical accuracy<\/b> for many problems, including spectroscopy and mechanism, and that the basic tools for doing it can easily be carried around in a backpack! Or, perhaps in the not to distant future, an iPhone! <\/p>\n\n<\/div> ","protected":false},"excerpt":{"rendered":"

We recently developed a new computational chemistry practical laboratory here at Imperial College. I gave a talk about it at the recent ACS meeting in Salt Lake City. If you want to see the details of the lab, do go here. The talk itself contains further links and examples. Perhaps here I can quote only […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"jetpack_post_was_ever_published":false,"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_memberships_contains_paid_content":false,"activitypub_content_warning":"","activitypub_content_visibility":"","activitypub_max_image_attachments":5,"activitypub_interaction_policy_quote":"anyone","activitypub_status":"","footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":false,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[2,4],"tags":[32,35,36,2647,34,37,2648,38,39,33],"ppma_author":[2661],"class_list":["post-106","post","type-post","status-publish","format-standard","hentry","category-chemical-it","category-interesting-chemistry","tag-acs","tag-basic-tools","tag-chemical-accuracy","tag-chemical-it","tag-computational-chemistry","tag-imperial-college","tag-interesting-chemistry","tag-iphone","tag-salt-lake-city","tag-spectroscopy"],"yoast_head":"\nA lab in a backpack - Henry Rzepa's Blog<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=106\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"A lab in a backpack - Henry Rzepa's Blog\" \/>\n<meta property=\"og:description\" content=\"We recently developed a new computational chemistry practical laboratory here at Imperial College. I gave a talk about it at the recent ACS meeting in Salt Lake City. If you want to see the details of the lab, do go here. The talk itself contains further links and examples. 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Jan's open chemistry derives from a final year project looking at why atom charges derived from quantum chemical calculation of the electronic density represent chemical information\u2026","rel":"","context":"In "Bradley-Mason Prize for Open Chemistry"","block_context":{"text":"Bradley-Mason Prize for Open Chemistry","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2131"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":24543,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=24543","url_meta":{"origin":106,"position":3},"title":"Quantum chemistry interoperability (library): another step towards FAIR data.","author":"Henry Rzepa","date":"January 1, 2022","format":false,"excerpt":"To be FAIR, data has to be not only Findable and Accessible, but straightforwardly Interoperable. One of the best examples of interoperability in chemistry comes from the domain of quantum chemistry. This strives to describe a molecule by its electron density distribution, from which many interesting properties can then be\u2026","rel":"","context":"In "Chemical IT"","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":7290,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=7290","url_meta":{"origin":106,"position":4},"title":"Digital repositories. An update.","author":"Henry Rzepa","date":"July 21, 2012","format":false,"excerpt":"I blogged about this two years ago\u00a0and thought a brief update might be in order now. To support the discussions here, I often perform calculations, and most of these are then deposited into a DSpace digital repository, along with metadata. Anyone wishing to have the full details of any calculation\u2026","rel":"","context":"In "Chemical IT"","block_context":{"text":"Chemical IT","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?cat=2"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":6438,"url":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=6438","url_meta":{"origin":106,"position":5},"title":"Confirming the Fischer convention as a structurally correct representation of absolute configuration.","author":"Henry Rzepa","date":"March 13, 2012","format":false,"excerpt":"I wrote in an earlier post\u00a0how Pauling's\u00a0Nobel prize-winning suggestion in February 1951 of a (left-handed)\u00a0\u03b1-helical structure for proteins was based on the wrong absolute configuration of the amino acids (hence his helix should really have been the right-handed enantiomer). 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