{ "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": "680-50-0711", "title": "Development of efficient quantum chemical methods for vibrational Raman optical activity spectroscopy of biomolecules", "funding_scheme_id": 158, "funding_scheme": "Rubicon bètawetenschappen 2007 N", "department": "Exacte en Natuurwetenschappen", "sub_department": "Natuurkunde", "start_date": "2008-03-01T00:00:00", "end_date": "2010-06-11T00:00:00", "reporting_year": 2007, "summary_nl": "Vibrational Raman spectroscopy is an important experimental technique for the determination of molecular structures. In contrast to other methods, it allows the investigation of structures of biological molecules in aqueous solution. A wealth of additional information about the stereochemistry of chiral molecules can be obtained using a technique called vibrational Raman optical activity (VROA), which measures the difference in the Raman intensities for left and right circularly polarized light. \n\nSince VROA is still a relatively young experimental method, there are hardly any established empirical rules for the interpretation of VROA spectra and, therefore, accurate quantum chemical calculations are needed to complement the experimental data. However, the current theoretical methods are limited to small and medium-sized molecules, and the theoretical treatment of experimentally relevant biomolecules is out of reach.\n\nThis proposal wants to address these problems by developing efficient theoretical methods that can be applied for the calculation of VROA spectra of large biomolecules in solution. This includes the theoretical development of such methods, their implementation in ADF (a quantum chemical program developed at the VU Amsterdam), the assessment of different schemes for the description of the effect of the solvent, and the application of the developed methods.", "summary_en": "Vibrational Raman spectroscopy is an important experimental technique for the determination of molecular structures. In contrast to other methods, it allows the investigation of structures of biological molecules in aqueous solution. A wealth of additional information about the stereochemistry of chiral molecules can be obtained using a technique called vibrational Raman optical activity (VROA), which measures the difference in the Raman intensities for left and right circularly polarized light. \n\nSince VROA is still a relatively young experimental method, there are hardly any established empirical rules for the interpretation of VROA spectra and, therefore, accurate quantum chemical calculations are needed to complement the experimental data. However, the current theoretical methods are limited to small and medium-sized molecules, and the theoretical treatment of experimentally relevant biomolecules is out of reach.\n\nThis proposal wants to address these problems by developing efficient theoretical methods that can be applied for the calculation of VROA spectra of large biomolecules in solution. This includes the theoretical development of such methods, their implementation in ADF (a quantum chemical program developed at the VU Amsterdam), the assessment of different schemes for the description of the effect of the solvent, and the application of the developed methods.", "project_members": [ { "role": "Project leader", "member_id": 197081, "last_name": "Jacob", "degree_pre_nominal": "dr.", "initials": "C.R.", "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 }, { "role": "Researcher", "member_id": 197081, "last_name": "Jacob", "degree_pre_nominal": "dr.", "initials": "C.R.", "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 }, { "role": "Main Applicant", "member_id": 197081, "last_name": "Jacob", "degree_pre_nominal": "dr.", "initials": "C.R.", "organisation": "ANKA Synchrotron Radiation Facility||Institute for Micro Process Engineering (IMVT)", "organisation_id": 31023, "ror": "-", "active": true } ], "products": [ { "title": "The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): a challenge for subsystem density functional theory", "year": 2010, "edition": "132", "start": 44114, "type": "Wetenschappelijk artikel", "journal_title": "Journal of Chemical Physics", "authors": [ { "last_name": "Götz", "initials": "AW", "first_name": "Andreas W.", "role": "Auteur", "index_number": 0 }, { "last_name": "Jacob", "initials": "CR", "first_name": "Christoph", "role": "Auteur", "index_number": 0 }, { "last_name": "Visscher", "initials": "L", "first_name": "Lucas", "role": "Auteur", "index_number": 0 }, { "last_name": "Beyhan", "initials": "SM", "first_name": "S. Maya", "role": "Auteur", "index_number": 0 } ] }, { "title": "Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds", "year": 2008, "edition": "461", "start": 353, "end": 359, "type": "Wetenschappelijk artikel", "journal_title": "Chemical Physics Letters", "authors": [ { "last_name": "Jacob", "initials": "CR", "first_name": "Christoph", "role": "Auteur", "index_number": 0 }, { "last_name": "Neugebauer", "initials": "J", "first_name": "Johannes", "role": "Auteur", "index_number": 0 }, { "last_name": "Kiewisch", "initials": "K", "first_name": "Karin", "role": "Auteur", "index_number": 0 }, { "last_name": "Reiher", "initials": "M", "first_name": "Markus", "role": "Auteur", "index_number": 0 }, { "last_name": "Fux", "initials": "S", "first_name": "Samuel", "role": "Auteur", "index_number": 0 } ] }, { "title": "Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds", "year": 2010, "edition": "132", "start": 164101, "type": "Wetenschappelijk artikel", "journal_title": "Journal of Chemical Physics", "authors": [ { "last_name": "Jacob", "initials": "CR", "first_name": "Christoph", "role": "Auteur", "index_number": 0 }, { "last_name": "Neugebauer", "initials": "J", "first_name": "Johannes", "role": "Auteur", "index_number": 0 }, { "last_name": "Visscher", "initials": "L", "first_name": "Lucas", "role": "Auteur", "index_number": 0 }, { "last_name": "Reiher", "initials": "M", "first_name": "Markus", "role": "Auteur", "index_number": 0 }, { "last_name": "Fux", "initials": "S", "first_name": "Samuel", "role": "Auteur", "index_number": 0 } ] }, { "title": "Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory", "year": 2010, "edition": "1", "type": "Productbijdrage", "city": "Singapore", "publisher": "World Scientific", "authors": [ { "last_name": "Jacob", "initials": "CR", "first_name": "Christoph", "role": "Auteur", "index_number": 0 }, { "last_name": "Visscher", "initials": "L", "first_name": "Lucas", "role": "Auteur", "index_number": 0 }, { "last_name": "Wesolowski", "initials": "TA", "first_name": "Tomasz A.", "role": "Editor", "index_number": 0 }, { "last_name": "Wang", "initials": "YA", "first_name": "Yan Alexander", "role": "Editor", "index_number": 0 } ] }, { "title": "Analysis of Secondary Structure Effects on the IR and Raman spectra of Polypeptides in Terms of Localized Vibrations", "year": 2009, "edition": "113", "start": 6558, "end": 6573, "type": "Wetenschappelijk artikel", "journal_title": "Journal of Physical Chemistry B", "authors": [ { "last_name": "Jacob", "initials": "CR", "first_name": "Christoph", "role": "Auteur", "index_number": 0 }, { "last_name": "Reiher", "initials": "M", "first_name": "Markus", "role": "Auteur", "index_number": 0 }, { "last_name": "Luber", "initials": "S", "first_name": "Sandra", "role": "Auteur", "index_number": 0 } ] }, { "title": "Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy", "year": 2009, "edition": "15", "start": 13491, "end": 1350, "type": "Wetenschappelijk artikel", "journal_title": "Chemistry - A European Journal", "authors": [ { "last_name": "Jacob", "initials": "CR", "first_name": "Christoph", "role": "Auteur", "index_number": 0 }, { "last_name": "Reiher", "initials": "M", "first_name": "Markus", "role": "Auteur", "index_number": 0 }, { "last_name": "Luber", "initials": "S", "first_name": "Sandra", "role": "Auteur", "index_number": 0 } ] }, { "title": "Calculated Raman Optical Activity Signatures of Tryptophan Side Chains", "year": 2008, "edition": "9", "start": 2177, "end": 2180, "type": "Wetenschappelijk artikel", "journal_title": "ChemPhysChem", "authors": [ { "last_name": "Jacob", "initials": "CR", "first_name": "Christoph", "role": "Auteur", "index_number": 0 }, { "last_name": "Reiher", "initials": "M", "first_name": "Markus", "role": "Auteur", "index_number": 0 }, { "last_name": "Luber", "initials": "S", "first_name": "Sandra", "role": "Auteur", "index_number": 0 } ] }, { "title": "Localizing normal modes in large molecules", "year": 2009, "edition": "130", "start": 84106, "type": "Wetenschappelijk artikel", "url_open_access": "http://dx.doi.org/10.1063/1.3077690", "journal_title": "Journal of Chemical Physics", "authors": [ { "last_name": "Jacob", "initials": "CR", "first_name": "Christoph", "role": "Auteur", "index_number": 0 }, { "last_name": "Reiher", "initials": "M", "first_name": "Markus", "role": "Auteur", "index_number": 0 } ] } ] } ] }