{
  "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-364-15",
      "title": "Quantumtheoretische Chemie",
      "funding_scheme_id": 2274,
      "funding_scheme": "Rekentijd nationale computersystemen Rekentijd nationale computersystemen 2015 EW",
      "department": "Exacte en Natuurwetenschappen",
      "sub_department": "Exacte Wetenschappen",
      "start_date": "2016-04-28T00:00:00",
      "end_date": "2016-11-23T00:00:00",
      "reporting_year": 2015,
      "summary_nl": "The research programme of the Theoretical Chemistry group consists of several projects, which have varying super computer requirements. Projects A, B, C and D (see below) are mostly concerned with the development of new methods, whose performance needs to be tested on supercomputers. The application of the developed methods on large systems is compute intensive in all projects. \nIn project A the need for computer time has been increasing due to on the one hand the high level of numerical precision required (in the studies of Van der Waals interactions) and the optimization of parameters using large training sets of molecules. Work on the response methods in project B is directed towards treatment of large molecules in complex environments (catalysts, pharmaceutical molecules), which make the calculations inherently expensive. For the project on vibrational circular dichroism we note that even medium size molecules can be time consuming as we often need to investigate all normal modes with sufficient precision. \nIn project C we apply subsystem DFT methods to study the absorption of individual chromophores in light-harvesting complexes, where we need to sample over many conformations of the protein environment. For benchmark purposes we also apply methods where an individual chromophore (e.g. chlorophyl) is described with (approximate) coupled cluster techniques (CC2). These calculations are also very compute intensive since the target molecules are large for this method. In project D coupled cluster calulations are performed to study the electronic absorption spectra of actinyl complexes and other small heavy-element species. This requires relativistic coupled cluster calculations on (embedded) systems of up to 10 atoms. Such calculations can become memory-bound due to the necessity to store excitation amplitudes in memory, making the largest calculations (in terms of memory, CPU-demand is usually less) only feasible on Cartesius. \nThe projects F, G, H and J are extremely compute intensive and depend strongly on the availability of state-of-the-art supercomputers. In project H new methods for catalyst design are developed. In particular the research into steric effects (bulky ligands at the metal center and/or large substituents in the vicinity of the target bond in the substrate) as well as the description of solvent effects are compute intensive (solvent molecules of the first solvation shell often have to described fully quantum mechanically). In particular also the Car-Parrinello MD calculations to incorporate effects of (solvent) dynamics, and entropic contributions to transition barriers, consume large amounts of computer time. This holds also for projects E, G, H, I, J and L. These projects deal with the self-assembly of monomers into large aggregates, elementary reactions in small but also in biologically (enzyme reactions) and industrially relevant (homogeneous catalysis) model systems. A project that is particularly HPC-demanding is concerned with molecular recognition and extention of the covalently bonded DNA backbone in the template-primer-polymerase complex, which plays a key role in DNA replication and transcription. These systems are particularly demanding not only because of their size but especially because of the weak interactions that govern self-assembly in combination with shallow saddle-point regions associated with reaction steps involved (e.g., in supramolecular chemistry and DNA replication). In project J, ab-inito MD simulations of few picoseconds are needed to generate force-field parameters for colloidal nanocrystals. These parameters will then be employed for large timescale simulations using classical mechanics that are used to understand the surface chemistry of these complex nanoparticles. \n\nExcept for the research projects mentioned here, the super computers are used on a more ad hoc basis for other projects. \n\nThis application has to be considered in conjunction with the report over the past period, where more information on (the results of) the various projects are given. \n",
      "summary_en": "The research programme of the Theoretical Chemistry group consists of several projects, which have varying super computer requirements. Projects A, B, C and D (see below) are mostly concerned with the development of new methods, whose performance needs to be tested on supercomputers. The application of the developed methods on large systems is compute intensive in all projects. \nIn project A the need for computer time has been increasing due to on the one hand the high level of numerical precision required (in the studies of Van der Waals interactions) and the optimization of parameters using large training sets of molecules. Work on the response methods in project B is directed towards treatment of large molecules in complex environments (catalysts, pharmaceutical molecules), which make the calculations inherently expensive. For the project on vibrational circular dichroism we note that even medium size molecules can be time consuming as we often need to investigate all normal modes with sufficient precision. \nIn project C we apply subsystem DFT methods to study the absorption of individual chromophores in light-harvesting complexes, where we need to sample over many conformations of the protein environment. For benchmark purposes we also apply methods where an individual chromophore (e.g. chlorophyl) is described with (approximate) coupled cluster techniques (CC2). These calculations are also very compute intensive since the target molecules are large for this method. In project D coupled cluster calulations are performed to study the electronic absorption spectra of actinyl complexes and other small heavy-element species. This requires relativistic coupled cluster calculations on (embedded) systems of up to 10 atoms. Such calculations can become memory-bound due to the necessity to store excitation amplitudes in memory, making the largest calculations (in terms of memory, CPU-demand is usually less) only feasible on Cartesius. \nThe projects F, G, H and J are extremely compute intensive and depend strongly on the availability of state-of-the-art supercomputers. In project H new methods for catalyst design are developed. In particular the research into steric effects (bulky ligands at the metal center and/or large substituents in the vicinity of the target bond in the substrate) as well as the description of solvent effects are compute intensive (solvent molecules of the first solvation shell often have to described fully quantum mechanically). In particular also the Car-Parrinello MD calculations to incorporate effects of (solvent) dynamics, and entropic contributions to transition barriers, consume large amounts of computer time. This holds also for projects E, G, H, I, J and L. These projects deal with the self-assembly of monomers into large aggregates, elementary reactions in small but also in biologically (enzyme reactions) and industrially relevant (homogeneous catalysis) model systems. A project that is particularly HPC-demanding is concerned with molecular recognition and extention of the covalently bonded DNA backbone in the template-primer-polymerase complex, which plays a key role in DNA replication and transcription. These systems are particularly demanding not only because of their size but especially because of the weak interactions that govern self-assembly in combination with shallow saddle-point regions associated with reaction steps involved (e.g., in supramolecular chemistry and DNA replication). In project J, ab-inito MD simulations of few picoseconds are needed to generate force-field parameters for colloidal nanocrystals. These parameters will then be employed for large timescale simulations using classical mechanics that are used to understand the surface chemistry of these complex nanoparticles. \n\nExcept for the research projects mentioned here, the super computers are used on a more ad hoc basis for other projects. \n\nThis application has to be considered in conjunction with the report over the past period, where more information on (the results of) the various projects are given. \n",
      "grant_id": "https://doi.org/10.61686/EIGCT95100",
      "project_members": [
        {
          "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": "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": 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": 129197,
          "last_name": "Infante",
          "degree_pre_nominal": "dr.",
          "initials": "I.A.C.",
          "first_name": "Ivan",
          "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": 104237,
          "last_name": "Fonseca Guerra",
          "degree_pre_nominal": "prof. dr.",
          "initials": "C.",
          "first_name": "Célia",
          "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
        },
        {
          "role": "Co-applicant",
          "member_id": 211751,
          "last_name": "Gori-Giorgi",
          "degree_pre_nominal": "prof. dr.",
          "initials": "P.",
          "first_name": "Paola",
          "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
        }
      ]
    }
  ]
}