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Molecular Evolution at Summer School 2014: Computation, Thermodynamics, and Error Evaluation

Dive into the world of molecular evolution with a focus on computation, thermodynamics, and error evaluation at the Summer School 2014. Learn through methodologies, calculations, comparisons, and practical applications. Enhance your understanding of molecular processes and research accuracy. Explore chemical databases and resources for a comprehensive learning experience.

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Molecular Evolution at Summer School 2014: Computation, Thermodynamics, and Error Evaluation

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  1. SummerSchool2014 EvolutionatMolecularLevel „I hear, Iknow. I see, Iremember. I do, Iunderstand.” (Confucius) http://www.eoht.info/page/Turnover+rate

  2. Computation I. • Methodology • Molecular Schrödinger eq. • BO approximation • Electronic Schrödinger eq. • Compositemethods: Separation of geometry + frequency + energycalculations • SP • Multiple SP • X1 • MCCM • G3MP2B3 • SO • HLC • 1st approximation of thenuclear Schrödinger eq. • ZPVE

  3. Computation II. • Thermodynamics • Quantities (E, H, G, S) • Standard conditions (gas & water) • Relativequantities • Heat of formation • Fromelement • Isodesmicreactions • Atomizationscheme • Comparisonwithliteraturevalues • Experimentalvalue • Calculatedvalue • Literaturevalue

  4. Computation III. • Error • Syntaxerror • Help: • CCL: googlee.g „ccl.net gaussianSCF not converged” • http://www.ace-net.ca/wiki/Gaussian_Error_Messages • Check • Systematiccalculations • ByScripts • warnings

  5. Evaluation I. • Findproperchemicalname • Multiplename • Crosscheck (ChemBioOffice) • Estimation of thegoodnessofthecalculatedresults • MAD • AAD • Literaturesearch • How? • Effectivesearch • WoS • Science Direct • What? • Known species? • Function of thechemical species • Howtocite? • Mendeley

  6. Search General purpose: • Sigma-Aldrich (advancedsearch) http://www.sigmaaldrich.com/catalog/AdvancedSearchPage.do • Web of Knowledge (viaUoT) http://apps.webofknowledge.com/UA_GeneralSearch_input.do?product=UA&search_mode=GeneralSearch&SID=U1EhBQ8jtBibJQ88lUQ&preferencesSaved= • Alibaba http://www.alibaba.com/ • Science Direct (viaUoT) http://www.sciencedirect.com/ • Reaxys(viaUoT) https://www.reaxys.com/reaxys/session.do Thermochemicaldata: • Burcatdatabase http://burcat.technion.ac.il/dir/openhf.doc file • Argonne National Laboratory http://atct.anl.gov/Thermochemical%20Data/version%201.110/index.html • CCCBDB http://cccbdb.nist.gov/ • CRC PhysicalChemistryBook http://fptl.ru/biblioteka/spravo4niki/handbook-of-Chemistry-and-Physics.pdf

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