{"id":17840,"date":"2012-11-12T08:46:36","date_gmt":"2012-11-12T14:46:36","guid":{"rendered":"http:\/\/news.olemiss.edu\/?p=17840"},"modified":"2014-09-23T08:31:17","modified_gmt":"2014-09-23T13:31:17","slug":"november-science-cafe-examines-computational-quantum-chemistry","status":"publish","type":"post","link":"https:\/\/web20.olemiss.edu\/news\/wordpress\/november-science-cafe-examines-computational-quantum-chemistry\/","title":{"rendered":"November Science Cafe Examines Computational Quantum Chemistry"},"content":{"rendered":"<p>OXFORD, Miss. \u2013 The use of mathematical equations and computer simulations in chemistry will be discussed in a monthly public science forum organized by the University of Mississippi Department of Physics and Astronomy.<\/p>\n<p>The fall semester&#8217;s final meeting of the <a href=\"http:\/\/rebs.ms\/XxRB7l\" target=\"_blank\">Oxford Science Cafe is set for 6 p.m. Nov. 20 at Lusa Pastry Cafe,<\/a> 1120 North Lamar Ave. in Oxford. Greg Tschumper, associate professor of chemistry and biochemistry at UM, will discuss &#8220;Chemistry without Chemicals: An Introduction to Computational Quantum Chemistry.&#8221; The program is free and open to the public.<\/p>\n<p>&#8220;Math is the language that allows us to understand and describe the universe,&#8221; Tschumper said. &#8220;Computers can be used to help solve the mathematical equations underlying the physics of the world around us, whether studying a molecule in our bodies or a distant galaxy.<!--more--><br \/>\n&#8220;Consequently, computation, modeling and simulation have evolved into powerful tools that form a third pillar for scientific inquiry, along with hypothesis and experimentation.&#8221;<\/p>\n<p>Tschumper&#8217;s 30-minute presentation will provide an overview of the role that computation and simulation have come to play in the field of chemistry.<\/p>\n<p>&#8220;In my research group, we utilize physics, mathematics and high-performance computing rather than laboratory experiments to gain insight into chemistry,&#8221; Tschumper said. &#8220;We essentially simulate the &#8216;electronic structure&#8217; of molecules because the electrons dictate so much of a molecule&#8217;s chemistry.&#8221;<\/p>\n<p>Quantum mechanics, rather than classical mechanics, is required to correctly describe the behavior of electrons. As such, Newton&#8217;s equations of motion are effectively replaced with the electronic Schr\u00f6dinger equation for atoms and molecules.<\/p>\n<p>&#8220;Solutions to the Schr\u00f6dinger equation tell us about the electrons (their electronic structure) in an atom or molecule and, thereby, provide insight into the chemistry, in much the same way that computers can provide solutions to Newton&#8217;s equations of motion in order to predict the trajectory of a projectile,&#8221; Tschumper said.<\/p>\n<p>A graduate of Winona State University and the University of Georgia, Tschumper was a postdoctoral fellow at ETH Zurich in Switzerland and at Emory University. He joined the UM faculty in 2007.<\/p>\n<p>For more information, visit <a href=\"http:\/\/www.phy.olemiss.edu\/oxfordsciencecafe\" target=\"_blank\">Oxford Science Cafe programs<\/a>.<\/p>\n<!-- AddThis Advanced Settings generic via filter on the_content --><!-- AddThis Share Buttons generic via filter on the_content -->","protected":false},"excerpt":{"rendered":"<p>OXFORD, Miss. \u2013 The use of mathematical equations and computer simulations in chemistry will be discussed in a monthly public science forum organized by the University of Mississippi Department of Physics and Astronomy. The fall semester&#8217;s final meeting of the Oxford Science Cafe is set for 6 p.m. Nov. 20 at Lusa Pastry Cafe, 1120<a class=\"more-link\" href=\"https:\/\/web20.olemiss.edu\/news\/wordpress\/november-science-cafe-examines-computational-quantum-chemistry\/\" rel=\"nofollow\">Read the story &#x2026;<\/a><!-- AddThis Advanced Settings generic via filter on get_the_excerpt --><!-- AddThis Share Buttons generic via filter on get_the_excerpt --><\/p>\n","protected":false},"author":1,"featured_media":17841,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"ngg_post_thumbnail":0,"footnotes":""},"categories":[137,221,199],"tags":[50],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v15.0 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>November Science Cafe Examines Computational Quantum Chemistry - Ole Miss News<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"http:\/\/news.olemiss.edu\/november-science-cafe-examines-computational-quantum-chemistry\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"November Science Cafe Examines Computational Quantum Chemistry - Ole Miss News\" \/>\n<meta property=\"og:description\" content=\"OXFORD, Miss. \u2013 The use of mathematical equations and computer simulations in chemistry will be discussed in a monthly public science forum organized by the University of Mississippi Department of Physics and Astronomy. 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