Large Scale Computational Studies of the Structure and      Properties of Molecules Containing Heavy Elements
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'Alfons Weber', 'PO_EMAI': None, 'PO_PHON': None}
This project in the Theoretical and Computational Chemistry                     Program will use computational methods to carry out large scale                 electronic structure calculations in order to quantify the                      effects of relativity on molecular structure.  Properties such                  as defects and vacancies in large clusters of metal atoms, as                   well as the mechanism of chemisorption, will be studied.  This                  will enhance our basic knowledge of heterogeneous catalysis.                                                                                                    Dr. Ermler is well known for his expertise in the development                   of methods to incorporate relativistic effects into electronic                  structure studies.  The Stevens Institute of Technology is a                    leader in the application of computers to scientific                            investigations.  This grant is for supercomputer time at                        NSF-supported supercomputer centers.
{'FirstName': 'Walter', 'LastName': 'Ermler', 'PI_MID_INIT': 'C', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Walter C Ermler', 'EmailAddress': 'walter.ermler@utsa.edu', 'NSF_ID': '000302971', 'StartDate': '11/15/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Stevens Institute of Technology', 'CityName': 'HOBOKEN', 'ZipCode': '07030', 'PhoneNumber': '2012168762', 'StreetAddress': '1 CASTLEPOINT ON HUDSON', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'New Jersey', 'StateCode': 'NJ', 'CONGRESSDISTRICT': '08', 'CONGRESS_DISTRICT_ORG': 'NJ08', 'ORG_UEI_NUM': 'JJ6CN5Y5A2R5', 'ORG_LGL_BUS_NAME': 'THE TRUSTEES OF THE STEVENS INSTITUTE OF TECHNOLOGY', 'ORG_PRNT_UEI_NUM': None}
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{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8712315.xml'}