{"89571":{"#nid":"89571","#data":{"type":"event","title":"(11-0418) Dr. Josh Layfield, Virginia Tech","body":[{"value":"\u003Cp\u003EDr. Josh Layfield, Virginia Tech\n\u003C\/p\u003E\n\u003Cp\u003ETheoretical Studies of Reactions in the Gas Phase and at the Gas\/Surface Interface\n\u003C\/p\u003E\n\u003Cp\u003ECCMST Special Seminar\n\u003C\/p\u003E\n\u003Cp\u003EWe present a quasi-classical trajectory study of atom+alkane hydrogen-abstraction reactions in both the gas phase and at the gas\/organic-surface interface.  We directly compute the forces acting on the nuclei using a specific-reaction-parameters (SRP) semiempirical Hamiltonian, which we have developed in our group.  Previous SRP-Hamiltonians have been used to study a specific chemical reaction with accuracy comparable to more expensive methods, and we have shown that these methods can be extended to study homologous classes of reactions.  These SRP-Hamiltonians are also used in a quantum-mechanics\/molecular-mechanics implementation to study abstraction reactions from organic surfaces.  We compare our results with extant experimental data for the reactions studied in the gas phase and for analogous gas\/liquid reactions.\n\u003C\/p\u003E\n\u003Cp\u003EFor more information contact \u003Ca href=\u0022mailto:hernandez@chemistry.gatech.edu\u0022\u003EProf. Rigoberto Hernandez\u003C\/a\u003E (404-894-0594).\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"Dr. Josh Layfield, Virginia Tech\nTheoretical Studies of Reactions in the Gas Phase and at the Gas\/Surface Interface\n\nCCMST Special Seminar","format":"limited_html"}],"field_summary_sentence":[{"value":"Dr. Josh Layfield, Virginia Tech"}],"uid":"27275","created_gmt":"2011-04-15 00:00:00","changed_gmt":"2016-10-08 01:50:45","author":"Shirley Tomes","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2011-04-18T12:00:00-04:00","event_time_end":"2011-04-18T13:00:00-04:00","event_time_end_last":"2011-04-18T13:00:00-04:00","gmt_time_start":"2011-04-18 16:00:00","gmt_time_end":"2011-04-18 17:00:00","gmt_time_end_last":"2011-04-18 17:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"groups":[{"id":"85951","name":"School of Chemistry and Biochemistry"}],"categories":[],"keywords":[{"id":"89","name":"chemistry"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1795","name":"Seminar\/Lecture\/Colloquium"}],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cstrong\u003EShirley Tomes\u003C\/strong\u003E\u003Cbr \/\u003EChemistry \u0026amp; Biochemistry\u003Cbr \/\u003E\u003Ca href=\u0022http:\/\/www.gatech.edu\/contact\/index.html?id=st81\u0022\u003EContact Shirley Tomes\u003C\/a\u003E\u003Cbr \/\u003E\u003Cstrong\u003E404-894-0591\u003C\/strong\u003E","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}