Development of New Parametric SCF MO Treatments (Chemistry)
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'Harry F. King', 'PO_EMAI': None, 'PO_PHON': None}
This grant, in the Theoretical and Computational Chemistry                      program, provides support for development and application of an                 approximate quantum-mechanical method for predicting the                        structures and energies of molecules that are too large to be                   treated accurately.  Professor Dewar's previous work has been                   of immense practical utility in providing theoretical guidance                  to experimental organic chemists, and the present project is                    designed to extend that utility to molecules containing the                     biologically important elements phosphorus, sulfur, and various                 metal atoms.                                                                                                                                                    Specifically, Professor Dewar's previous work has led to the                    development of parametric ("semiempirical") quantum mechanical                  models (MINDO/3, MNDO, AM1) which are unique in providing                       results of useful accuracy for large organic molecules at                       reasonable cost in computing time.  The present work utilizes                   improvements in computers to develop a method for treating                      electron repulsion and core-electron attraction integrals                       analytically.  This method is expected not only to be generally                 superior to AM1 but also extendable to higher valence states,                   P(V) being of major interest in biochemistry, and to transition                 metals.
{'FirstName': 'Michael', 'LastName': 'Dewar', 'PI_MID_INIT': 'J', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Michael J Dewar', 'EmailAddress': None, 'NSF_ID': '000298121', 'StartDate': '07/15/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Texas at Austin', 'CityName': 'AUSTIN', 'ZipCode': '787121139', 'PhoneNumber': '5124716424', 'StreetAddress': '110 INNER CAMPUS DR', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Texas', 'StateCode': 'TX', 'CONGRESSDISTRICT': '25', 'CONGRESS_DISTRICT_ORG': 'TX25', 'ORG_UEI_NUM': 'V6AFQPN18437', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF TEXAS AT AUSTIN', 'ORG_PRNT_UEI_NUM': None}
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[{'Code': '193800', 'Text': 'Chemical Instrumentation'}, {'Code': '195400', 'Text': 'QUANTUM CALCULATIONS'}]
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8712022.xml'}