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SummerSchool2014

SummerSchool2014. Evolution at Molecular Level. „I hear , I know . I see , I remember . I do , I understand .” ( Confucius ). http://www.eoht.info/page/Turnover+rate. Computation I. Methodology Molecular Schrödinger eq . BO approximation Electronic Schrödinger eq .

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SummerSchool2014

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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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