{ "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": "SH-028-09-VV", "title": "Quantumchemisch rekenen", "funding_scheme_id": 2268, "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2009 EW", "department": "Exacte en Natuurwetenschappen", "sub_department": "Exacte Wetenschappen", "start_date": "2009-10-20T00:00:00", "end_date": "2011-07-15T00:00:00", "reporting_year": 2009, "summary_nl": "Quantum chemical calculations of the electronic structure of molecules and molecular complexes are\nused to determine heats of formation, geometries, potential energy surfaces and various molecular\nproperties. We explore new methods and extend our computer-codes for this purpose. The\nsupercomputer gives us the opportunity to perform studies of a size that would be impossible locally.\nThe large memory available on Huygens, with 4 Gbytes per processors is important in (at least) two ways:\n- The memory can be used to store the 2-electron integrals in core (in core SCF)\nThis is now commonly done in many calculations. This way the IO required to write and read the integrals to/from\ndisk is avoided, while there is no overhead like there is in direct SCF calculations.\nHowever, this can still be improved to become a semi direct method.\n- We can use the shared memory of a node (> 100 Gbyte) to store our Fock and Density matrices and orbitals. This\nallows us to use some 60000 orbitals, which is useful in calculating the potential in a rather large molecule (Bird-Flu -\nDEISA project). One iteration takes 20 hours over 512 processors (cores). If the separate memories of the individual\nprocessors were used, (replicated data mode), one can only utilise 2 of the 16 processors, a degradation by a factor 8,\nmaking the calculation impossible.", "summary_en": "Quantum chemical calculations of the electronic structure of molecules and molecular complexes are\nused to determine heats of formation, geometries, potential energy surfaces and various molecular\nproperties. We explore new methods and extend our computer-codes for this purpose. The\nsupercomputer gives us the opportunity to perform studies of a size that would be impossible locally.\nThe large memory available on Huygens, with 4 Gbytes per processors is important in (at least) two ways:\n- The memory can be used to store the 2-electron integrals in core (in core SCF)\nThis is now commonly done in many calculations. This way the IO required to write and read the integrals to/from\ndisk is avoided, while there is no overhead like there is in direct SCF calculations.\nHowever, this can still be improved to become a semi direct method.\n- We can use the shared memory of a node (> 100 Gbyte) to store our Fock and Density matrices and orbitals. This\nallows us to use some 60000 orbitals, which is useful in calculating the potential in a rather large molecule (Bird-Flu -\nDEISA project). One iteration takes 20 hours over 512 processors (cores). If the separate memories of the individual\nprocessors were used, (replicated data mode), one can only utilise 2 of the 16 processors, a degradation by a factor 8,\nmaking the calculation impossible.", "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": "Bimetallic NCN-pincer ruthenium palladium complexes with 6-RuCp coordination: synthesis, x-ray structures, and catalytic properties.", "year": 2009, "edition": "28", "start": 2325, "end": 2333, "type": "Wetenschappelijk artikel", "journal_title": "Organometallics ", "authors": [ { "last_name": "Koten", "initials": "G", "first_name": "Gerard", "prefix": "van", "role": "Auteur", "index_number": 0 }, { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 0 }, { "last_name": "Bonnet", "initials": "S A", "first_name": "Sylvestre", "role": "Auteur", "index_number": 0 }, { "last_name": "Spek", "initials": "A L", "first_name": "Ton", "role": "Auteur", "index_number": 0 }, { "last_name": "Siegler", "initials": "M A", "role": "Auteur", "index_number": 0 }, { "last_name": "Klein-Gebbink", "initials": "R. J. M.", "role": "Auteur", "index_number": 0 } ] }, { "title": "A comparison of approaches to estimate the resonance energy.", "year": 2010, "edition": "127", "start": 19, "end": 25, "type": "Wetenschappelijk artikel", "journal_title": "Theor. Chem. Acc", "authors": [ { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 0 }, { "last_name": "Jenneskens", "initials": "L.W.", "first_name": "Leonardus", "role": "Auteur", "index_number": 0 }, { "last_name": "Zielinski", "initials": "M.L.", "first_name": "Marcin", "role": "Auteur", "index_number": 0 }, { "last_name": "Havenith", "initials": "R W A ", "role": "Auteur", "index_number": 0 } ] }, { "title": "Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion.", "year": 2010, "edition": "132", "start": 34504, "end": 34504, "type": "Wetenschappelijk artikel", "journal_title": "J. Chem. Phys.", "authors": [ { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 0 }, { "last_name": "Jenneskens", "initials": "L.W.", "first_name": "Leonardus", "role": "Auteur", "index_number": 0 }, { "last_name": "Todorov", "initials": "P.D.", "role": "Auteur", "index_number": 0 } ] }, { "title": "Ruthenium-to-Platinum Interactions in η6,η1 NCN-Pincer Arene Heterobimetallic Complexes: An Experimental and Theoretical Study. Eur.", "year": 2010, "edition": "2", "start": 4667, "end": 4677, "type": "Wetenschappelijk artikel", "journal_title": "J. Inorg. Chem", "authors": [ { "last_name": "Lenthe", "initials": "J.H.", "first_name": "Joop", "prefix": "van", "role": "Auteur", "index_number": 0 }, { "last_name": "Spek", "initials": "A L", "role": "Auteur", "index_number": 0 }, { "last_name": "Koten", "initials": "G", "prefix": "van", "role": "Auteur", "index_number": 0 }, { "last_name": "Siegler", "initials": "M A", "role": "Auteur", "index_number": 0 }, { "last_name": "Lutz", "initials": "M", "role": "Auteur", "index_number": 0 }, { "last_name": "Klein-Gebbink", "initials": "R. J. M.", "role": "Auteur", "index_number": 0 }, { "last_name": "Bonnet", "initials": "S A", "role": "Auteur", "index_number": 0 } ] } ] } ] }