{ "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": "2026-11-05T00:00:00", "count": 1, "per_page": 100, "pages": 1, "page": 1 }, "projects": [ { "project_id": "SG-032-02232", "title": "Quantumtheoretische chemie", "funding_scheme_id": 2262, "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2002 EW", "department": "Exacte en Natuurwetenschappen", "sub_department": "Exacte Wetenschappen", "start_date": "2002-01-18T00:00:00", "end_date": "2002-09-18T00:00:00", "reporting_year": 2002, "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 tot 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, Synthetic Organic Chemistry (Metal-Mediated synthesis), Mass Spectrometry, Structural Chemistry, Solid State Chemistry) is customary and is being intensified. These project is divided in the following subprojects:\n\nProject A) Unconventional cations in the Gasphase. This project covers isomerisation and dissociation reactions of (radical) cations in the gasphase, using state of the art ab initio calculations. \n\nProject B) Ab Initio Organic Chemistry. Studies are on-going on the optical properties of large organic molecules. Two classes of compounds are now the subject of study, viz. the functionalised oligo (cyclohexylidenes) and the cyclopentafused pyrene derivatives.\n\nProject C) Explicitly correlated wave functions. The long-term aim of this subproject is the efficient, accurate and local treatment of dynamical (or short-range) electron-correlation effects in atoms and molecules by means of explicitly correlated wave functions.\n\nProject D) Valence Bond Theory. In collaboration with Inorganic Chemistry in Nijmegen we try to apply tha Valence Bond method to the area, where it is always assumed to be most useful, the elucidation of chemical bonding.\n\nProject E) Ab Initio Inorganic Chemistry. The long-term aim of the research project is to develop theoretical models that can be used to study the catalytic reactions that take place in the laboratory.\n\nProject F) Service/Collaboration and Quantumchemical Program-system. The emphasis here is on the very accurate calculation of energies and properties, more specifically using explicitly correlated wave functions.", "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 tot 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, Synthetic Organic Chemistry (Metal-Mediated synthesis), Mass Spectrometry, Structural Chemistry, Solid State Chemistry) is customary and is being intensified. These project is divided in the following subprojects:\n\nProject A) Unconventional cations in the Gasphase. This project covers isomerisation and dissociation reactions of (radical) cations in the gasphase, using state of the art ab initio calculations. \n\nProject B) Ab Initio Organic Chemistry. Studies are on-going on the optical properties of large organic molecules. Two classes of compounds are now the subject of study, viz. the functionalised oligo (cyclohexylidenes) and the cyclopentafused pyrene derivatives.\n\nProject C) Explicitly correlated wave functions. The long-term aim of this subproject is the efficient, accurate and local treatment of dynamical (or short-range) electron-correlation effects in atoms and molecules by means of explicitly correlated wave functions.\n\nProject D) Valence Bond Theory. In collaboration with Inorganic Chemistry in Nijmegen we try to apply tha Valence Bond method to the area, where it is always assumed to be most useful, the elucidation of chemical bonding.\n\nProject E) Ab Initio Inorganic Chemistry. The long-term aim of the research project is to develop theoretical models that can be used to study the catalytic reactions that take place in the laboratory.\n\nProject F) Service/Collaboration and Quantumchemical Program-system. The emphasis here is on the very accurate calculation of energies and properties, more specifically using explicitly correlated wave functions.", "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": "TURTLE\nA gradient VBSCF Program, Theory and Studies of Aromaticity", "sub_title": "A gradient VBSCF Program, Theory and Studies of Aromaticity", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Dijkstra", "initials": "F.", "first_name": "Fokke", "role": "Auteur", "index_number": 2 }, { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 1 } ] }, { "title": "1,3,5-Cyclohexatriene captured in computro; the importance of resonance", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 1 }, { "last_name": "Jenneskens", "initials": "L.W.", "first_name": "Leonardus", "role": "Auteur", "index_number": 4 }, { "last_name": "Dijkstra", "initials": "F.", "role": "Auteur", "index_number": 3 } ] }, { "title": "Magnetic properties and aromaticity of o-, m-, and p-benzyne ", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 3 }, { "last_name": "Geerlings", "initials": "P.J.", "first_name": "Peter", "role": "Auteur", "index_number": 5 }, { "last_name": "Proft", "initials": "F.", "prefix": "de", "role": "Auteur", "index_number": 1 } ] }, { "title": "Stability and Aromaticity of the Cyclopenta-Fused Pyrene Congeners", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 4 }, { "last_name": "Jenneskens", "initials": "L.W.", "first_name": "Leonardus", "role": "Auteur", "index_number": 3 }, { "last_name": "et al.", "role": "Auteur", "index_number": 1 }, { "last_name": "et al.", "role": "Auteur", "index_number": 2 }, { "last_name": "et al.", "role": "Auteur", "index_number": 5 }, { "last_name": "et al.", "role": "Auteur", "index_number": 6 }, { "last_name": "et al.", "role": "Auteur", "index_number": 7 }, { "last_name": "et al.", "role": "Auteur", "index_number": 8 }, { "last_name": "et al.", "role": "Auteur", "index_number": 9 } ] }, { "title": "Paratropic Delocalised Ring Currents in Flattened Cyclooctatetraene Systems with Bond Alternation", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Jenneskens", "initials": "L.W.", "first_name": "Leonardus", "role": "Auteur", "index_number": 3 } ] }, { "title": "A simple model for counter-rotating ring currents in [n] circulene", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Jenneskens", "initials": "L.W.", "first_name": "Leonardus", "role": "Auteur", "index_number": 5 } ] }, { "title": "Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Klopper", "initials": "W.M.", "first_name": "Wim", "role": "Auteur", "index_number": 1 } ] }, { "title": "Ab initio calculation of proton barrier and binding energy of the (h2o)OH complex", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Klopper", "initials": "W.M.", "first_name": "Wim", "role": "Auteur", "index_number": 2 } ] }, { "title": "Second-order Moller-Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Klopper", "initials": "W.M.", "first_name": "Wim", "role": "Auteur", "index_number": 2 } ] }, { "title": "Self-catalysis in the gas phase: enolization of the acetone radical cation", "year": 2002, "edition": "217", "start": 97, "end": 108, "type": "Wetenschappelijk artikel", "journal_title": "International Journal of Mass Spectometry", "authors": [ { "last_name": "Ruttink", "initials": "P.J.A.", "role": "Auteur", "index_number": 3 } ] }, { "title": "Catalysis models for the enolization of the acetaldehyde radical cation", "year": 2002, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Ruttink", "initials": "P.J.A.", "role": "Auteur", "index_number": 3 } ] } ] } ] }