{ "meta": { "api_type": "NWO Projects API", "version": "1.0.2", "licence": { "name": "CC0 1.0 Universal", "url": "https://creativecommons.org/publicdomain/zero/1.0", "description": "To the extent possible under law, all copyright and related or neighbouring rights have been waived worldwide to the data made available through this API." }, "documentation": "https://doi.org/10.5281/zenodo.14918287", "release_date": "2025-08-20T00:00:00", "funder": "https://doi.org/10.13039/501100003246", "ror_id": "https://ror.org/04jsz6e67", "date": "2026-11-03T00:00:00", "count": 1, "per_page": 100, "pages": 1, "page": 1 }, "projects": [ { "project_id": "SH-028-VV-08", "title": "Quantumtheoretische rekenen Utrecht", "funding_scheme_id": 2266, "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2007 EW", "department": "Exacte en Natuurwetenschappen", "sub_department": "Exacte Wetenschappen", "start_date": "2008-01-01T00:00:00", "end_date": "2009-09-25T00:00:00", "reporting_year": 2007, "summary_nl": "Quantum chemical calculations of the electronic structure of molecules and molecular complexes are used to determine heats of formation, geometries, potential energy surfaces and various molecular properties. We explore new methods and extend our computer-codes for this purpose. The results from the calculations are used to explain and complement experimental observations, to identify experimentally observed reaction products and to clarify reaction mechanisms. Collaboration with experimental chemistry groups (Inorganic Chemistry, Physical Organic Chemistry and Catalysis, Mass Spectrometry, Structural Chemistry, Solid State Chemistry, Pharmacy and a bit of pharmaceutical industry, now TNO and perhaps soon Chemical Biology is customary.\nRequested in total: \tHuygens: 665000 PNU. \nDivided among the following subprojects:\nA. Unconventional cations in the Gasphase\t5000 PNU\nB Ab Initio Organic Chemistry\t\t 140000 PNU\nC Ab Initio Inorganic Chemistry\t 160000 PNU\nD. Valence Bond \t\t 300000 PNU\nE Service/Collaboration and Quantumchemical Program-system \t 60000 PNU \n\n", "summary_en": "Quantum chemical calculations of the electronic structure of molecules and molecular complexes are used to determine heats of formation, geometries, potential energy surfaces and various molecular properties. We explore new methods and extend our computer-codes for this purpose. The results from the calculations are used to explain and complement experimental observations, to identify experimentally observed reaction products and to clarify reaction mechanisms. Collaboration with experimental chemistry groups (Inorganic Chemistry, Physical Organic Chemistry and Catalysis, Mass Spectrometry, Structural Chemistry, Solid State Chemistry, Pharmacy and a bit of pharmaceutical industry, now TNO and perhaps soon Chemical Biology is customary.\nRequested in total: \tHuygens: 665000 PNU. \nDivided among the following subprojects:\nA. Unconventional cations in the Gasphase\t5000 PNU\nB Ab Initio Organic Chemistry\t\t 140000 PNU\nC Ab Initio Inorganic Chemistry\t 160000 PNU\nD. Valence Bond \t\t 300000 PNU\nE Service/Collaboration and Quantumchemical Program-system \t 60000 PNU \n\n", "project_members": [ { "role": "Project leader", "member_id": 104182, "last_name": "Lenthe", "degree_pre_nominal": "dr.", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "organisation": "Universiteit Utrecht||Faculteit Bètawetenschappen||Departement Scheikunde||Theoretische Chemie", "organisation_id": 81080, "ror": "https://ror.org/04pp8hn57", "active": false }, { "role": "Main Applicant", "member_id": 104182, "last_name": "Lenthe", "degree_pre_nominal": "dr.", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "organisation": "Universiteit Utrecht||Faculteit Bètawetenschappen||Departement Scheikunde||Debye Instituut voor Nanomaterialen Wetenschap||Soft Condensed Matter and Biophysics", "organisation_id": 81096, "ror": "https://ror.org/04pp8hn57", "active": true } ], "products": [ { "title": "Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons", "year": 2008, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Koper", "initials": "C.", "first_name": "Carola", "role": "Auteur", "index_number": 2 }, { "last_name": "Todorov", "initials": "P.D.", "role": "Auteur", "index_number": 1 } ] }, { "title": "H2 Adsorption on 3d Transition Metal Clusters: A Combined Infrared Spectroscopy and Density Functional", "year": 2008, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Groot", "initials": "F.M.F.", "first_name": "Frank", "prefix": "de", "role": "Auteur", "index_number": 2 }, { "last_name": "Swart", "initials": "I.", "first_name": "Ingmar", "role": "Auteur", "index_number": 1 } ] }, { "title": "The Effect of Charge on CO Binding in Rhodium Carbonyls: From Bridging to Terminal CO", "year": 2008, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Groot", "initials": "F.M.F.", "first_name": "Frank", "prefix": "de", "role": "Auteur", "index_number": 2 }, { "last_name": "Swart", "initials": "I.", "first_name": "Ingmar", "role": "Auteur", "index_number": 1 } ] }, { "title": "Molecular adsorption of H2 on small cationic nickel clusters ", "year": 2008, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Swart", "initials": "I.", "first_name": "Ingmar", "role": "Auteur", "index_number": 1 }, { "last_name": "Gruene", "initials": "P.", "role": "Auteur", "index_number": 2 } ] }, { "title": "Spin Coupling and Resonance", "year": 2008, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 2 }, { "last_name": "Zielinski", "initials": "M.L.", "first_name": "Marcin", "role": "Auteur", "index_number": 1 } ] }, { "title": "Bimetallic ç6,ç1 NCN-Pincer Ruthenium Palladium Complexes with ç6-RuCp Coordination: Synthesis,\nX-ray Structures, and Catalytic Properties.", "year": 2009, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 2 }, { "last_name": "Bonnet", "initials": "S.A.", "first_name": "Sylvestre", "role": "Auteur", "index_number": 1 } ] }, { "title": "Metal ion attachment to the matrix meso-tetrakis(pentafluorophenyl)porphyrin, related matrices and\nanalytes : an experimental and theoretical study.", "year": 2008, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Kampen", "initials": "J.J.A.", "prefix": "van", "role": "Auteur", "index_number": 1 }, { "last_name": "Luider", "initials": "T.M.", "role": "Auteur", "index_number": 2 } ] }, { "title": "The remarkable dissociation chemistry of 2-aminoxyethanol ions NH2OCH2CH2OH•+ studied by experiment and theory.", "year": 2008, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Jobst", "initials": "K.J.", "role": "Auteur", "index_number": 1 }, { "last_name": "Ruttink", "initials": "P.J.A.", "role": "Auteur", "index_number": 2 } ] } ] } ] }