{ "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-022-05022", "title": "Quantumtheoretische Chemie", "funding_scheme_id": 2264, "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2005 EW", "department": "Exacte en Natuurwetenschappen", "sub_department": "Exacte Wetenschappen", "start_date": "2005-06-06T00:00:00", "end_date": "2006-05-30T00:00:00", "reporting_year": 2005, "summary_nl": "Het onderzoeksproject quantumtheoretische chemie valt uiteen in zes deelprojecten, die in verschillende mate van de supercomputer gebruik maken. In deelprojecten A en C (zie hieronder) is het vooral de ontwikkeling van nieuwe methodes waarvan de performance op supercomputers getest dient te worden, terwijl daarnaast de toepassing van de ontwikkelde methodes op grote systemen in alle deelprojecten zeer rekenintensief is. \nIn project D worden meerdimensionale potentiële-energie-oppervlakken (potential energy surfaces, PES's) voor reacties van molekulen op kristaloppervlakken uitgerekend. Er wordt momenteel gewerkt aan een 6D PES voor H2 dissociatie op Cu-Pt en Sn-Pt legeringen. Quantumdynamicaberekeningen op het eerder uitgerekende gestapte Pt-oppervlak (er zijn in het afgelopen jaar klassieke dynamicaberekeningen uitgevoerd) zullen ook de nodige rekentijd vragen.\nOnder project C zal ook in het komende jaar verder gewerkt worden aan de studie van actinide separatie m.b.v. grote chelaterende liganden. In dit rekenintensieve deelproject worden grote DFT berekeningen gebruikt om een realistische beschrijving van chelaterende liganden en de eerste solvatatieschil te kunnen geven. Daarnaast worden ab initio relativistische berekeningen uitgevoerd om meer duidelijkheid te kunnen verschaffen bij de momenteel sterk omstreden interpretatie van experimentele data voor kleine actinide complexen in neon en argon matrices. Tevens worden dit type berekeningen uitgevoerd om accurate potentiële energieoppervlakken (PES) voor prototype reacties van zware elementen te genereren. Bij deze berekeningen is met name het grote beschikbare geheugen van TERAS belangrijk. De ZORA-DFT berekeningen zijn door de grootte van de te bestuderen complexen CPU-intensief, maar vragen minder van het geheugen.\nDoordat de in projekt B ontwikkelde responsemodule voor de berekening van molekulaire eigenschappen zeer goed toepasbaar is op grote moleku¬len worden daarmee vooral responseigenschappen van grote moleculen, die interessant zijn voor niet-lineaire optica, berekend. Ondanks de bereikte efficiënte kosten dergelijke berekening uiteraard nog veel tijd. Andere toepassingen zijn o.a. het modelleren van solvatatieverschuivingen in spectra van moleculen in oplossing en het berekenen van vibronische koppelingen in porphyrines en andere grote molekulen.\nDe deelprojecten E en F zijn eveneens extreem reken¬intensief en in hoge mate afhankelijk van de beschikbaarheid van state-of-the-art super¬com¬puters. In deelproject E worden o.a. nieuwe methoden voor katalysatordesign ontwikkeld. Met name het onderzoek naar sterische effecten (d.w.z. grote liganden op het metaalcentrum en/of grote substituenten in de omgeving van de te activeren binding in het substraat) alsmede de beschrijving van oplosmiddeleffecten (oplosmiddelmoleculen van de eerste solvatatieschil moeten vaak als onderdeel van het QM systeem worden behandeld: \"supermolecuul\"-aanpak) zijn CPU-intensief. Dit geldt in nog beduidend sterkere mate voor deelproject F. Hierin worden o.a. model¬reactie¬¬systhemen voor het template-primer-polymerase complex onderzocht, dat een sleutelrol speelt in de DNA-replicatie. \nBehalve voor de hier genoemde projecten, die in het bijzonder tijdverslindend zijn, wordt de Supercomputer op meer incidentele basis gebruikt voor andere projecten.\n\nDeze aanvraag vormt één geheel met de rapportage over de afgelopen periode, waar meer informatie over de diverse projekten gegeven wordt.\n", "summary_en": "Het onderzoeksproject quantumtheoretische chemie valt uiteen in zes deelprojecten, die in verschillende mate van de supercomputer gebruik maken. In deelprojecten A en C (zie hieronder) is het vooral de ontwikkeling van nieuwe methodes waarvan de performance op supercomputers getest dient te worden, terwijl daarnaast de toepassing van de ontwikkelde methodes op grote systemen in alle deelprojecten zeer rekenintensief is. \nIn project D worden meerdimensionale potentiële-energie-oppervlakken (potential energy surfaces, PES's) voor reacties van molekulen op kristaloppervlakken uitgerekend. Er wordt momenteel gewerkt aan een 6D PES voor H2 dissociatie op Cu-Pt en Sn-Pt legeringen. Quantumdynamicaberekeningen op het eerder uitgerekende gestapte Pt-oppervlak (er zijn in het afgelopen jaar klassieke dynamicaberekeningen uitgevoerd) zullen ook de nodige rekentijd vragen.\nOnder project C zal ook in het komende jaar verder gewerkt worden aan de studie van actinide separatie m.b.v. grote chelaterende liganden. In dit rekenintensieve deelproject worden grote DFT berekeningen gebruikt om een realistische beschrijving van chelaterende liganden en de eerste solvatatieschil te kunnen geven. Daarnaast worden ab initio relativistische berekeningen uitgevoerd om meer duidelijkheid te kunnen verschaffen bij de momenteel sterk omstreden interpretatie van experimentele data voor kleine actinide complexen in neon en argon matrices. Tevens worden dit type berekeningen uitgevoerd om accurate potentiële energieoppervlakken (PES) voor prototype reacties van zware elementen te genereren. Bij deze berekeningen is met name het grote beschikbare geheugen van TERAS belangrijk. De ZORA-DFT berekeningen zijn door de grootte van de te bestuderen complexen CPU-intensief, maar vragen minder van het geheugen.\nDoordat de in projekt B ontwikkelde responsemodule voor de berekening van molekulaire eigenschappen zeer goed toepasbaar is op grote moleku¬len worden daarmee vooral responseigenschappen van grote moleculen, die interessant zijn voor niet-lineaire optica, berekend. Ondanks de bereikte efficiënte kosten dergelijke berekening uiteraard nog veel tijd. Andere toepassingen zijn o.a. het modelleren van solvatatieverschuivingen in spectra van moleculen in oplossing en het berekenen van vibronische koppelingen in porphyrines en andere grote molekulen.\nDe deelprojecten E en F zijn eveneens extreem reken¬intensief en in hoge mate afhankelijk van de beschikbaarheid van state-of-the-art super¬com¬puters. In deelproject E worden o.a. nieuwe methoden voor katalysatordesign ontwikkeld. Met name het onderzoek naar sterische effecten (d.w.z. grote liganden op het metaalcentrum en/of grote substituenten in de omgeving van de te activeren binding in het substraat) alsmede de beschrijving van oplosmiddeleffecten (oplosmiddelmoleculen van de eerste solvatatieschil moeten vaak als onderdeel van het QM systeem worden behandeld: \"supermolecuul\"-aanpak) zijn CPU-intensief. Dit geldt in nog beduidend sterkere mate voor deelproject F. Hierin worden o.a. model¬reactie¬¬systhemen voor het template-primer-polymerase complex onderzocht, dat een sleutelrol speelt in de DNA-replicatie. \nBehalve voor de hier genoemde projecten, die in het bijzonder tijdverslindend zijn, wordt de Supercomputer op meer incidentele basis gebruikt voor andere projecten.\n\nDeze aanvraag vormt één geheel met de rapportage over de afgelopen periode, waar meer informatie over de diverse projekten gegeven wordt.\n", "project_members": [ { "role": "Project leader", "member_id": 104202, "last_name": "Visscher", "degree_pre_nominal": "prof. dr.", "initials": "L.", "first_name": "Lucas", "organisation": "Vrije Universiteit Amsterdam||Faculteit der Bètawetenschappen (Faculty of Science)||Afdeling Scheikunde & Farmaceutische Wetenschappen||Theoretische Chemie", "organisation_id": 61203, "ror": "https://ror.org/008xxew50", "active": false, "dai": "110327888" }, { "role": "Main Applicant", "member_id": 104202, "last_name": "Visscher", "degree_pre_nominal": "prof. dr.", "initials": "L.", "first_name": "Lucas", "organisation": "Vrije Universiteit Amsterdam||Faculteit der Bètawetenschappen (Faculty of Science)||Afdeling Scheikunde & Farmaceutische Wetenschappen||Theoretische Chemie", "organisation_id": 61203, "ror": "https://ror.org/008xxew50", "active": true, "dai": "110327888" }, { "role": "Co-applicant", "member_id": 117995, "last_name": "Bickelhaupt", "degree_pre_nominal": "prof. dr.", "degree_post_nominal": "Jr", "initials": "F.M.", "first_name": "Matthias", "organisation": "Vrije Universiteit Amsterdam||Faculteit der Bètawetenschappen (Faculty of Science)||Afdeling Scheikunde & Farmaceutische Wetenschappen||Theoretische Chemie", "organisation_id": 61203, "ror": "https://ror.org/008xxew50", "active": true }, { "role": "Co-applicant", "member_id": 104169, "last_name": "Baerends", "degree_pre_nominal": "prof. dr.", "initials": "E.J.", "first_name": "Evert Jan", "organisation": "Vrije Universiteit Amsterdam||Faculteit der Bètawetenschappen (Faculty of Science)||Afdeling Scheikunde & Farmaceutische Wetenschappen||Theoretische Chemie", "organisation_id": 61203, "ror": "https://ror.org/008xxew50", "active": true } ], "products": [ { "title": "Combined theoritical and experimental deep-UV resonance Raman studies of subsituted pyrenes", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Gooijer", "initials": "C.", "first_name": "Cees", "role": "Auteur", "index_number": 5 }, { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 2 }, { "last_name": "Ariese", "initials": "F.", "first_name": "Freek", "role": "Auteur", "index_number": 4 }, { "last_name": "Neugebauer", "initials": "J.", "first_name": "Johannes", "role": "Auteur", "index_number": 1 }, { "last_name": "Efremov", "initials": "E.", "role": "Auteur", "index_number": 3 } ] }, { "title": "Substituent effects on hydrogen bonding in Watson-crick base pairs.", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Fonseca Guerra", "initials": "C.", "first_name": "Célia", "role": "Auteur", "index_number": 1 }, { "last_name": "Bickelhaupt", "initials": "F.", "first_name": "Frits", "role": "Auteur", "index_number": 3 }, { "last_name": "Wijst", "initials": "T.", "prefix": "van der", "role": "Auteur", "index_number": 2 } ] }, { "title": "Absolute Rates of Hole Transfer in DNA ", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Fonseca Guerra", "initials": "C.", "first_name": "Célia", "role": "Auteur", "index_number": 3 }, { "last_name": "Grozema", "initials": "F.C.", "first_name": "Ferdinand", "role": "Auteur", "index_number": 2 }, { "last_name": "Siebbeles", "initials": "L.D.A.", "first_name": "Laurens", "role": "Auteur", "index_number": 9 }, { "last_name": "Ratner", "initials": "M.A.", "first_name": "Mark", "role": "Auteur", "index_number": 8 }, { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 4 }, { "last_name": "Senthilkumar", "initials": "K.", "role": "Auteur", "index_number": 1 }, { "last_name": "Lewis", "initials": "F.D.", "role": "Auteur", "index_number": 5 }, { "last_name": "Berlin", "initials": "Y.A.", "role": "Auteur", "index_number": 7 } ] }, { "title": "Mechanisms of H2 dissociative adsorption on the Pt(211) stepped surface", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "McCormack", "initials": "D.A.", "first_name": "Drew", "role": "Auteur", "index_number": 1 }, { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 3 }, { "last_name": "Olsen", "initials": "R.A.", "first_name": "Roar", "role": "Auteur", "index_number": 2 } ] }, { "title": "Rotation effects in the dissociative adsorption of H2 on the Pt (211) stepped surface", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "McCormack", "initials": "D.A.", "first_name": "Drew", "role": "Auteur", "index_number": 2 }, { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 4 }, { "last_name": "Olsen", "initials": "R.A.", "first_name": "Roar", "role": "Auteur", "index_number": 3 }, { "last_name": "Luppi", "initials": "M.", "role": "Auteur", "index_number": 1 } ] }, { "title": "Away for GGA: orbital-dependent exchange-correlation functionals", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 1 }, { "last_name": "Gritsenko", "initials": "O.V.", "first_name": "Oleg", "role": "Auteur", "index_number": 2 } ] }, { "title": "The uranyl ion revisited: the electric field gradient at U as a probe of environmental effects", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 2 }, { "last_name": "Belanzoni", "initials": "P.", "role": "Auteur", "index_number": 1 }, { "last_name": "Lenthe", "initials": "E.J.", "prefix": "van", "role": "Auteur", "index_number": 3 } ] }, { "title": "The merits of the frozen-density embedding scheme to model solvatochromic shifts", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 3 }, { "last_name": "Neugebauer", "initials": "J.", "first_name": "Johannes", "role": "Auteur", "index_number": 1 }, { "last_name": "Wesolowski", "initials": "A.T.", "first_name": "Tomasz", "role": "Auteur", "index_number": 4 }, { "last_name": "Louwerse", "initials": "M.J", "role": "Auteur", "index_number": 2 } ] }, { "title": "An improved density matrix functional by physically motivated repulsive corrections", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 3 }, { "last_name": "Gritsenko", "initials": "O.V.", "first_name": "Oleg", "role": "Auteur", "index_number": 1 }, { "last_name": "Pernal", "initials": "K.", "role": "Auteur", "index_number": 2 } ] }, { "title": "Hydroxyl radical and hydroxide ion in liquid water: a comparative electron desity functional theory study. ", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 3 }, { "last_name": "Vassilev", "initials": "P.D.", "first_name": "Peter", "role": "Auteur", "index_number": 1 }, { "last_name": "Louwerse", "initials": "M.J", "role": "Auteur", "index_number": 2 } ] }, { "title": "Structural, optical and photophysical properties of Nickel (II) alkylthioporphyrins: insights from experimental and DFT/TDDFT studies", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 3 }, { "last_name": "Rosa", "initials": "A.", "role": "Auteur", "index_number": 1 }, { "last_name": "Ricciardi", "initials": "G.", "role": "Auteur", "index_number": 2 }, { "last_name": "Zimin", "initials": "M.", "role": "Auteur", "index_number": 4 }, { "last_name": "Rodgers", "initials": "M.A.J.", "role": "Auteur", "index_number": 5 }, { "last_name": "Ono", "initials": "N.", "role": "Auteur", "index_number": 6 } ] }, { "title": "An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151 ", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 4 }, { "last_name": "Neugebauer", "initials": "J.", "first_name": "Johannes", "role": "Auteur", "index_number": 1 }, { "last_name": "Jacob", "initials": "Ch.R.", "role": "Auteur", "index_number": 2 }, { "last_name": "Wesolowski", "initials": "T.A.", "role": "Auteur", "index_number": 3 } ] }, { "title": "Six-dimensional quantum dynamics of dissociative chmisorption of H2 on Ru(0001)", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 5 }, { "last_name": "Kroes", "initials": "G.J.", "first_name": "Geert-Jan", "role": "Auteur", "index_number": 3 }, { "last_name": "Vincent", "initials": "J.", "first_name": "James", "role": "Auteur", "index_number": 1 }, { "last_name": "Olsen", "initials": "R.A.", "first_name": "Roar", "role": "Auteur", "index_number": 2 }, { "last_name": "Luppi", "initials": "M.", "role": "Auteur", "index_number": 4 } ] }, { "title": "The calcultation of excitation energies based on the relativistic two-component zeroth-order regular approximation (ZORA) and time-dependent density funtional theory (TDDFT)", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 5 }, { "last_name": "Gisbergen", "initials": "S.J.A.", "first_name": "Stan", "prefix": "van", "role": "Auteur", "index_number": 4 }, { "last_name": "Wang", "initials": "F.", "role": "Auteur", "index_number": 1 }, { "last_name": "Ziegler", "initials": "T.", "role": "Auteur", "index_number": 2 }, { "last_name": "Lenthe", "initials": "E.J.", "prefix": "van", "role": "Auteur", "index_number": 3 } ] }, { "title": "Modeling solvent effects on lectron sppin resonance hyperfine couplings by frozendensityembedding", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 5 }, { "last_name": "Neugebauer", "initials": "J.", "role": "Auteur", "index_number": 1 }, { "last_name": "Louwerse", "initials": "M.J", "role": "Auteur", "index_number": 2 }, { "last_name": "Belanzoni", "initials": "P.", "role": "Auteur", "index_number": 3 }, { "last_name": "Wesolowski", "initials": "T.A.", "role": "Auteur", "index_number": 4 } ] }, { "title": "Photophysics of Octabutoxy Phthalocyaninato-Ni (II) in Toluene: Ultrafast Experiments and DFT/TDDTF studies", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 6 }, { "last_name": "Gunaratne", "initials": "T.C.", "role": "Auteur", "index_number": 1 }, { "last_name": "Gusev", "initials": "A.V.", "role": "Auteur", "index_number": 2 }, { "last_name": "Peng", "initials": "X.", "role": "Auteur", "index_number": 3 }, { "last_name": "Rosa", "initials": "A.", "role": "Auteur", "index_number": 4 }, { "last_name": "Ricciardi", "initials": "G.", "role": "Auteur", "index_number": 5 }, { "last_name": "Rizzoli", "initials": "C.", "role": "Auteur", "index_number": 7 }, { "last_name": "Kenney", "initials": "M.E.", "role": "Auteur", "index_number": 8 }, { "last_name": "Rodgers", "initials": "M.A.J.", "role": "Auteur", "index_number": 9 } ] }, { "title": "Spin-orbit relativistic Time Dependent Functional Theory calculation for the description ofcore electron exitations: TiCl4 case study", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Baerends", "initials": "E.J.", "first_name": "Evert Jan", "role": "Auteur", "index_number": 7 }, { "last_name": "Fronzoni", "initials": "G.", "role": "Auteur", "index_number": 1 }, { "last_name": "Stener", "initials": "M.", "role": "Auteur", "index_number": 2 }, { "last_name": "Decleva", "initials": "P.", "role": "Auteur", "index_number": 3 }, { "last_name": "Wang", "initials": "F.", "role": "Auteur", "index_number": 4 }, { "last_name": "Ziegler", "initials": "T.", "role": "Auteur", "index_number": 5 }, { "last_name": "Lenthe", "initials": "E.J.", "prefix": "van", "role": "Auteur", "index_number": 6 } ] }, { "title": "High-resolution infrared spectroscopy of the charge-transfer complex (Ar-N2) +:A combined experimental/theoretical study", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Linnartz", "initials": "H.V.J.", "first_name": "Harold", "role": "Auteur", "index_number": 6 }, { "last_name": "Bouwman", "initials": "J.", "first_name": "Jeroen", "role": "Auteur", "index_number": 3 }, { "last_name": "Stralen", "initials": "J.N.P.", "first_name": "Joost", "prefix": "van", "role": "Auteur", "index_number": 2 }, { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 7 }, { "last_name": "Verbaak", "initials": "H.", "role": "Auteur", "index_number": 1 }, { "last_name": "Klerk", "initials": "J.S.", "prefix": "de", "role": "Auteur", "index_number": 4 }, { "last_name": "Verdes", "initials": "D.", "role": "Auteur", "index_number": 5 } ] }, { "title": "First order MP2 molecular properties in a relativistic framework", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Stralen", "initials": "J.N.P.", "first_name": "Joost", "prefix": "van", "role": "Auteur", "index_number": 1 }, { "last_name": "Visscher", "initials": "L.", "first_name": "Lucas", "role": "Auteur", "index_number": 2 }, { "last_name": "Vaaben Laarsen", "initials": "C.", "role": "Auteur", "index_number": 3 }, { "last_name": "Jensen", "initials": "H.J.A.", "role": "Auteur", "index_number": 4 } ] }, { "title": "Relativistic second-order many-body and density-functional theory for the parity-violation contribution to the C-F streching mode in CHFCIBr", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Stralen", "initials": "J.N.P.", "first_name": "Joost", "prefix": "van", "role": "Auteur", "index_number": 3 }, { "last_name": "Visscher", "initials": "L.", "first_name": "Lucas", "role": "Auteur", "index_number": 4 }, { "last_name": "Schwerdtfeger", "initials": "P.", "role": "Auteur", "index_number": 1 }, { "last_name": "Saue", "initials": "T.", "role": "Auteur", "index_number": 2 } ] }, { "title": "Magnetic balance and explicit diamagnetic expressions for nuclear magnetic resonanceshielding tensors", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Visscher", "initials": "L.", "first_name": "Lucas", "role": "Auteur", "index_number": 1 } ] }, { "title": "An Introduction to Relativistic Quantum Chemistry ", "year": 2005, "type": "Overige Output", "authors": [ { "last_name": "Visscher", "initials": "L.", "first_name": "Lucas", "role": "Maker", "index_number": 1 } ] }, { "title": "On the accuracy of one-component pseudopotential spin-orbit calculations ", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Visscher", "initials": "L.", "first_name": "Lucas", "role": "Auteur", "index_number": 2 }, { "last_name": "Fromager", "initials": "E.", "role": "Auteur", "index_number": 1 }, { "last_name": "Maron", "initials": "L.", "role": "Auteur", "index_number": 3 }, { "last_name": "Teichteil", "initials": "C.", "role": "Auteur", "index_number": 4 } ] }, { "title": "Large-scale electron correlation calculations in the framework of the spin-free Dirac formalism. The Au2 molecule revisited. ", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Visscher", "initials": "L.", "first_name": "Lucas", "role": "Auteur", "index_number": 2 }, { "last_name": "Fleig", "initials": "T.", "role": "Auteur", "index_number": 1 } ] }, { "title": "Orbital-free embedding applied to the calculation of induced dipole moments in CO2 • X(X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Visscher", "initials": "L.", "first_name": "Lucas", "role": "Auteur", "index_number": 3 }, { "last_name": "Jacob", "initials": "C.R.", "role": "Auteur", "index_number": 1 }, { "last_name": "Wesolowski", "initials": "T.A.", "role": "Auteur", "index_number": 2 } ] }, { "title": "Multicomponent synthesis of 2-Imidazolines", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Swart", "initials": "M.", "first_name": "Marcel", "role": "Auteur", "index_number": 7 }, { "last_name": "Groen", "initials": "M.B.", "first_name": "Marinus", "role": "Auteur", "index_number": 9 }, { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 8 }, { "last_name": "Orru", "initials": "R.V.A.", "first_name": "Romano Vincenzo Antonio", "role": "Auteur", "index_number": 10 }, { "last_name": "Bon", "initials": "R.S.", "role": "Auteur", "index_number": 1 }, { "last_name": "Vliet", "initials": "B.", "role": "Auteur", "index_number": 2 }, { "last_name": "Sprenkels", "initials": "N.E.", "role": "Auteur", "index_number": 3 }, { "last_name": "Schmitz", "initials": "R.F.", "role": "Auteur", "index_number": 4 }, { "last_name": "Kanter", "initials": "F.J.J.", "role": "Auteur", "index_number": 5 }, { "last_name": "Stevens", "initials": "C.V.", "role": "Auteur", "index_number": 6 } ] }, { "title": "Importance of vibronic effects on the circular dichroism spetrum of dimethyloxirane", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 2 }, { "last_name": "Diefenbach", "initials": "A.", "role": "Auteur", "index_number": 1 } ] }, { "title": "Oxidative addition of the fluoromenthane C-F bond to Pd. An ab initio benchmark and DTF validation study", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 2 }, { "last_name": "Jong", "initials": "G.TH.", "prefix": "de", "role": "Auteur", "index_number": 1 } ] }, { "title": "Activation of H-H, C-H, C-C and C-C1 Bonds by PdC1. Understanding Anion Assistance in C-X bond activation", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 3 }, { "last_name": "Diefenbach", "initials": "A.", "role": "Auteur", "index_number": 1 }, { "last_name": "Jong", "initials": "G.T.", "prefix": "de", "role": "Auteur", "index_number": 2 } ] }, { "title": "Fragment-Oriented design of catalysts based on the activation strain model", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 3 }, { "last_name": "Diefenbach", "initials": "A.", "role": "Auteur", "index_number": 1 }, { "last_name": "Jong", "initials": "G.TH.", "prefix": "de", "role": "Auteur", "index_number": 2 } ] }, { "title": "Ab initio and DFT benchmark study for nucleophilic subsitution at Carbon (SN2@C) and Silicon (SN2@Si)", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 3 }, { "last_name": "Bento", "initials": "A.P.", "role": "Auteur", "index_number": 1 }, { "last_name": "Sola", "initials": "M.", "role": "Auteur", "index_number": 2 } ] }, { "title": "DFT benchmark study for the oxidative addition of CH4 to Pd. performance of various functionals", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 4 }, { "last_name": "Jong", "initials": "G.Th.", "first_name": "Theodoor", "prefix": "de", "role": "Auteur", "index_number": 1 }, { "last_name": "Geerke", "initials": "D.P.", "role": "Auteur", "index_number": 2 }, { "last_name": "Diefenbach", "initials": "A.", "role": "Auteur", "index_number": 3 } ] }, { "title": "Oxidative addition of the Ethane C-C bond to Pd. An ab initio benchmark and DFT validation study. ", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Bickelhaupt", "initials": "F.M.", "first_name": "Matthias", "role": "Auteur", "index_number": 5 }, { "last_name": "Jong", "initials": "G.Th.", "first_name": "Theodoor", "prefix": "de", "role": "Auteur", "index_number": 1 }, { "last_name": "Geerke", "initials": "D.P.", "role": "Auteur", "index_number": 2 }, { "last_name": "Diefenbach", "initials": "A.", "role": "Auteur", "index_number": 3 }, { "last_name": "Sola", "initials": "M.", "role": "Auteur", "index_number": 4 } ] }, { "title": "Theoretical studies on catalytic bond activation", "year": 2007, "type": "Proefschrift", "authors": [ { "last_name": "Jong", "initials": "G.Th.", "first_name": "Theodoor", "prefix": "de", "role": "Auteur", "index_number": 1 } ] }, { "title": "Ionization potential form the extended Koopmans' theorem applied to density mataraix functional theory", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Pernal", "initials": "K.", "role": "Auteur", "index_number": 1 }, { "last_name": "Cioslowski", "initials": "J.", "role": "Auteur", "index_number": 2 } ] }, { "title": "Effective potential for natural spin orbitals", "year": 2005, "type": "Wetenschappelijk artikel", "authors": [ { "last_name": "Pernal", "initials": "K.", "role": "Auteur", "index_number": 1 } ] } ] } ] }