[ { "key": "MLQHECYQ", "version": 36, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/MLQHECYQ", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/MLQHECYQ", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Boys and Bernardi", "parsedDate": "1970-10-01", "numChildren": 0 }, "data": { "key": "MLQHECYQ", "version": 36, "itemType": "journalArticle", "title": "The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors", "creators": [ { "creatorType": "author", "firstName": "S. F.", "lastName": "Boys" }, { "creatorType": "author", "firstName": "F.", "lastName": "Bernardi" } ], "abstractNote": "A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that these new features can give a strong reduction in the error of the interaction energy, and they seem to be particularly suitable for computations in the important region near the minimum energy. It has been generally accepted that this problem is dominated by unresolved difficulties and the relation of the new methods to these apparent difficulties is analysed here.", "publicationTitle": "Molecular Physics", "publisher": "", "place": "", "date": "October 1, 1970", "volume": "19", "issue": "4", "section": "", "partNumber": "", "partTitle": "", "pages": "553-566", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1080/00268977000101561", "citationKey": "boysCalculationSmallMolecular1970", "url": "https://doi.org/10.1080/00268977000101561", "accessDate": "2019-01-06T19:05:48Z", "PMID": "", "PMCID": "", "ISSN": "0026-8976", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "Taylor and Francis+NEJM", "callNumber": "", "rights": "", "extra": "19223 citations (Crossref) [2024-01-04]", "tags": [], "collections": [], "relations": {}, "dateAdded": "2019-01-06T19:05:48Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "T7U7HVND", "version": 36, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/T7U7HVND", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/T7U7HVND", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Su et al.", "parsedDate": "2014-04-03", "numChildren": 1 }, "data": { "key": "T7U7HVND", "version": 36, "itemType": "journalArticle", "title": "Energy decomposition scheme based on the generalized Kohn-Sham scheme", "creators": [ { "creatorType": "author", "firstName": "Peifeng", "lastName": "Su" }, { "creatorType": "author", "firstName": "Zhen", "lastName": "Jiang" }, { "creatorType": "author", "firstName": "Zuochang", "lastName": "Chen" }, { "creatorType": "author", "firstName": "Wei", "lastName": "Wu" } ], "abstractNote": "In this paper, a new energy decomposition analysis scheme based on the generalized Kohn-Sham (GKS) and the localized molecular orbital energy decomposition analysis (LMO-EDA) scheme, named GKS-EDA, is proposed. The GKS-EDA scheme has a wide range of DFT functional adaptability compared to LMO-EDA. In the GKS-EDA scheme, the exchange, repulsion, and polarization terms are determined by DFT orbitals; the correlation term is defined as the difference of the GKS correlation energy from monomers to supermolecule. Using the new definition, the GKS-EDA scheme avoids the error of LMO-EDA which comes from the separated treatment of EX and EC functionals. The scheme can perform analysis both in the gas and in the condensed phases with most of the popular DFT functionals, including LDA, GGA, meta-GGA, hybrid GGA/meta-GGA, double hybrid, range-separated (long-range correction), and dispersion correction. By the GKS-EDA scheme, the DFT functionals assessment for hydrogen bonding, vdW interaction, symmetric radical cation, charge-transfer, and metal-ligand interaction is performed.", "publicationTitle": "The Journal of Physical Chemistry. A", "publisher": "", "place": "", "date": "Apr 03, 2014", "volume": "118", "issue": "13", "section": "", "partNumber": "", "partTitle": "", "pages": "2531-2542", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "J Phys Chem A", "DOI": "10.1021/jp500405s", "citationKey": "suEnergyDecompositionScheme2014", "url": "", "accessDate": "", "PMID": "24611964", "PMCID": "", "ISSN": "1520-5215", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "eng", "libraryCatalog": "PubMed", "callNumber": "", "rights": "", "extra": "128 citations (Crossref) [2024-01-04]", "tags": [], "collections": [], "relations": {}, "dateAdded": "2019-01-06T18:51:32Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "DFWX8HSB", "version": 36, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/DFWX8HSB", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/DFWX8HSB", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Schmidt et al.", "parsedDate": "1993", "numChildren": 0 }, "data": { "key": "DFWX8HSB", "version": 36, "itemType": "journalArticle", "title": "General atomic and molecular electronic structure system", "creators": [ { "creatorType": "author", "firstName": "Michael W.", "lastName": "Schmidt" }, { "creatorType": "author", "firstName": "Kim K.", "lastName": "Baldridge" }, { "creatorType": "author", "firstName": "Jerry A.", "lastName": "Boatz" }, { "creatorType": "author", "firstName": "Steven T.", "lastName": "Elbert" }, { "creatorType": "author", "firstName": "Mark S.", "lastName": "Gordon" }, { "creatorType": "author", "firstName": "Jan H.", "lastName": "Jensen" }, { "creatorType": "author", "firstName": "Shiro", "lastName": "Koseki" }, { "creatorType": "author", "firstName": "Nikita", "lastName": "Matsunaga" }, { "creatorType": "author", "firstName": "Kiet A.", "lastName": "Nguyen" }, { "creatorType": "author", "firstName": "Shujun", "lastName": "Su" }, { "creatorType": "author", "firstName": "Theresa L.", "lastName": "Windus" }, { "creatorType": "author", "firstName": "Michel", "lastName": "Dupuis" }, { "creatorType": "author", "firstName": "John A.", "lastName": "Montgomery" } ], "abstractNote": "A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed-shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication. Emphasis is given to novel features of the program. The parallelization strategy used in the RHF, ROHF, UHF, and GVB sections of the program is described, and detailed speecup results are given. Parallel calculations can be run on ordinary workstations as well as dedicated parallel machines. © John Wiley & Sons, Inc.", "publicationTitle": "Journal of Computational Chemistry", "publisher": "", "place": "", "date": "1993", "volume": "14", "issue": "11", "section": "", "partNumber": "", "partTitle": "", "pages": "1347-1363", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1002/jcc.540141112", "citationKey": "schmidtGeneralAtomicMolecular1993", "url": "https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.540141112", "accessDate": "2019-01-06T18:50:28Z", "PMID": "", "PMCID": "", "ISSN": "1096-987X", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "en", "libraryCatalog": "Wiley Online Library", "callNumber": "", "rights": "Copyright © 1993 John Wiley & Sons, Inc.", "extra": "17885 citations (Crossref) [2024-01-04]", "tags": [], "collections": [], "relations": {}, "dateAdded": "2019-01-06T18:50:28Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "9AWDCB9E", "version": 36, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/9AWDCB9E", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/9AWDCB9E", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Gordon and Schmidt", "parsedDate": "2005-01-01", "numChildren": 0 }, "data": { "key": "9AWDCB9E", "version": 36, "itemType": "bookSection", "title": "Chapter 41 - Advances in electronic structure theory: GAMESS a decade later", "creators": [ { "creatorType": "author", "firstName": "Mark S.", "lastName": "Gordon" }, { "creatorType": "author", "firstName": "Michael W.", "lastName": "Schmidt" }, { "creatorType": "editor", "firstName": "Clifford E.", "lastName": "Dykstra" }, { "creatorType": "editor", "firstName": "Gernot", "lastName": "Frenking" }, { "creatorType": "editor", "firstName": "Kwang S.", "lastName": "Kim" }, { "creatorType": "editor", "firstName": "Gustavo E.", "lastName": "Scuseria" } ], "abstractNote": "This chapter focuses on the new developments in electronic structure theory during the past decade. These developments include new methods in quantum mechanics, including approaches for extrapolating to the full CI and complete basis set limits, novel methods for CASSCF calculations, new coupled cluster techniques, methods for evaluating non-adiabatic and relativistic interactions, new approaches for distributed parallel computing, and QM/MM methods for describing solvent effects and surface science. It is useful to note in this regard that GAMESS is a general-purpose suite of electronic structure and QM/MM methods (including open-and closed-shell Hartree–Fock which has been essentially ignored here) that can be run on virtually any computer, cluster, massively parallel system, or for that matter a desktop Mac or PC. Indeed, GAMESS is used at many universities as an educational tool, making use of its graphical back end MacMolPlt. GAMESS and MacMolPlt can be downloaded at no cost from www.msg.ameslab.gov, with only a simple license required.", "bookTitle": "Theory and Applications of Computational Chemistry", "series": "", "seriesNumber": "", "volume": "", "numberOfVolumes": "", "edition": "", "date": "January 1, 2005", "publisher": "Elsevier", "place": "Amsterdam", "originalDate": "", "originalPublisher": "", "originalPlace": "", "format": "", "pages": "1167-1189", "ISBN": "978-0-444-51719-7", "DOI": "10.1016/B978-044451719-7/50084-6", "citationKey": "gordonChapter41Advances2005", "url": "http://www.sciencedirect.com/science/article/pii/B9780444517197500846", "accessDate": "2019-01-06T18:50:06Z", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "Chapter 41 - Advances in electronic structure theory", "language": "", "libraryCatalog": "ScienceDirect", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": {}, "dateAdded": "2019-01-06T18:50:13Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "C5MCKLZD", "version": 36, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/C5MCKLZD", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/C5MCKLZD", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "C5MCKLZD", "version": 36, "itemType": "webpage", "title": "", "creators": [], "abstractNote": "", "websiteTitle": "", "websiteType": "", "date": "", "publisher": "", "place": "", "DOI": "", "citationKey": "zotero-item-25901", "url": "http://www.sas.upenn.edu/rappegroup/publications/Papers/Qi16p7529.pdf", "accessDate": "2017-11-19T16:48:00Z", "shortTitle": "", "language": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": {}, "dateAdded": "2017-11-19T16:48:00Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "7WFSP5GZ", "version": 35, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/7WFSP5GZ", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/7WFSP5GZ", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Kühne", "parsedDate": "2014", "numChildren": 1 }, "data": { "key": "7WFSP5GZ", "version": 35, "itemType": "journalArticle", "title": "Ab-Initio Molecular Dynamics", "creators": [ { "creatorType": "author", "firstName": "Thomas D.", "lastName": "Kühne" } ], "abstractNote": "Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton's and Schr\\\"odinger's equations, allows for complex simulations without relying on any adjustable parameter. This review is intended to outline the basic principles as well as a survey of the field. Beginning with the derivation of Born-Oppenheimer molecular dynamics, the Car-Parrinello method and the recently devised efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics, which unifies best of both schemes are discussed. The predictive power of this novel second-generation Car-Parrinello approach is demonstrated by a series of applications ranging from liquid metals, to semiconductors and water. This development allows for ab-initio molecular dynamics simulations on much larger length and time scales than previously thought feasible.", "publicationTitle": "Wiley Interdisciplinary Reviews: Computational Molecular Science", "publisher": "", "place": "", "date": "07/2014", "volume": "4", "issue": "4", "section": "", "partNumber": "", "partTitle": "", "pages": "391-406", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1002/wcms.1176", "citationKey": "kuhneAbInitioMolecularDynamics2014", "url": "http://arxiv.org/abs/1201.5945", "accessDate": "2017-11-19T18:35:37Z", "PMID": "", "PMCID": "", "ISSN": "17590876", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "arXiv.org", "callNumber": "", "rights": "", "extra": "116 citations (Crossref) [2024-01-04]\narXiv: 1201.5945", "tags": [ { "tag": "Condensed Matter - Materials Science", "type": 1 }, { "tag": "Condensed Matter - Soft Condensed Matter", "type": 1 }, { "tag": "Condensed Matter - Statistical Mechanics", "type": 1 }, { "tag": "Physics - Chemical Physics", "type": 1 }, { "tag": "Physics - Computational Physics", "type": 1 } ], "collections": [], "relations": {}, "dateAdded": "2017-11-19T18:35:37Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "PUFSH5SE", "version": 35, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/PUFSH5SE", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/PUFSH5SE", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Blöchl", "parsedDate": "1994-12-15", "numChildren": 0 }, "data": { "key": "PUFSH5SE", "version": 35, "itemType": "journalArticle", "title": "Projector augmented-wave method", "creators": [ { "creatorType": "author", "firstName": "P. E.", "lastName": "Blöchl" } ], "abstractNote": "An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function. The augmentation procedure is generalized in that partial-wave expansions are not determined by the value and the derivative of the envelope function at some muffin-tin radius, but rather by the overlap with localized projector functions. The pseudopotential approach based on generalized separable pseudopotentials can be regained by a simple approximation.", "publicationTitle": "Physical Review B", "publisher": "", "place": "", "date": "December 15, 1994", "volume": "50", "issue": "24", "section": "", "partNumber": "", "partTitle": "", "pages": "17953-17979", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "Phys. Rev. B", "DOI": "10.1103/PhysRevB.50.17953", "citationKey": "blochlProjectorAugmentedwaveMethod1994", "url": "https://link.aps.org/doi/10.1103/PhysRevB.50.17953", "accessDate": "2017-11-19T18:20:50Z", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "APS", "callNumber": "", "rights": "", "extra": "63527 citations (Crossref) [2024-01-04]", "tags": [], "collections": [], "relations": {}, "dateAdded": "2017-11-19T18:20:50Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "Q7EC5C67", "version": 35, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/Q7EC5C67", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/Q7EC5C67", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Zhang and Mosey", "parsedDate": "2016-11-21", "numChildren": 0 }, "data": { "key": "Q7EC5C67", "version": 35, "itemType": "journalArticle", "title": "High pressure chemistry of thioaldehydes: A first-principles molecular dynamics study", "creators": [ { "creatorType": "author", "firstName": "Yaoting", "lastName": "Zhang" }, { "creatorType": "author", "firstName": "Nicholas J.", "lastName": "Mosey" } ], "abstractNote": "", "publicationTitle": "The Journal of Chemical Physics", "publisher": "", "place": "", "date": "November 21, 2016", "volume": "145", "issue": "19", "section": "", "partNumber": "", "partTitle": "", "pages": "194506", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "The Journal of Chemical Physics", "DOI": "10.1063/1.4967519", "citationKey": "zhangHighPressureChemistry2016", "url": "http://aip.scitation.org/doi/abs/10.1063/1.4967519", "accessDate": "2017-11-19T17:01:07Z", "PMID": "", "PMCID": "", "ISSN": "0021-9606", "archive": "", "archiveLocation": "", "shortTitle": "High pressure chemistry of thioaldehydes", "language": "", "libraryCatalog": "aip.scitation.org (Atypon)", "callNumber": "", "rights": "", "extra": "4 citations (Crossref) [2024-01-04]", "tags": [], "collections": [], "relations": {}, "dateAdded": "2017-11-19T17:01:07Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "XXGSE96H", "version": 35, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/XXGSE96H", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/XXGSE96H", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "D. Kim et al.", "parsedDate": "2017-01-26", "numChildren": 0 }, "data": { "key": "XXGSE96H", "version": 35, "itemType": "journalArticle", "title": "Adsorption of Benzene on the RuO2(110) Surface", "creators": [ { "creatorType": "author", "firstName": "Hyeong-Seok", "lastName": "D. Kim" }, { "creatorType": "author", "firstName": "Jing", "lastName": "Yang" }, { "creatorType": "author", "firstName": "Yubo", "lastName": "Qi" }, { "creatorType": "author", "firstName": "Andrew M.", "lastName": "Rappe" } ], "abstractNote": "Hydrocarbon tribopolymer, a type of polymer formed due to friction between surfaces, is a major impediment to the development of micro- and nanoelectromechanical system (MEMS/NEMS) devices for industrial application. Tribopolymer buildup can prevent MEMS and NEMS from making or breaking electrical contact. We describe the adsorption of benzene (C6H6) on the RuO2(110) surface using density functional theory. This adsorption is an important initial step in the mechanism of hydrocarbon tribopolymer layer formation on MEMS and NEMS devices. The adsorption interaction is studied by considering three oxygen coverages of RuO2(110) and all of the possible adsorption sites for benzene. We find that adsorption of benzene on O-poor RuO2(110) via C–Ru bonds is stronger than adsorption on the O-rich RuO2(110) via H–O bonds. For an in-depth study of the adsorption behavior, we include the van der Waals interaction for a holistic investigation. By incorporating the thermodynamic chemical potentials into the adsorption simulations, we describe a model that can provide guidance for realistic situations.", "publicationTitle": "The Journal of Physical Chemistry C", "publisher": "", "place": "", "date": "January 26, 2017", "volume": "121", "issue": "3", "section": "", "partNumber": "", "partTitle": "", "pages": "1585-1590", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "J. Phys. Chem. C", "DOI": "10.1021/acs.jpcc.6b08236", "citationKey": "d.kimAdsorptionBenzeneRuO21102017", "url": "http://dx.doi.org/10.1021/acs.jpcc.6b08236", "accessDate": "2017-11-19T16:50:28Z", "PMID": "", "PMCID": "", "ISSN": "1932-7447", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "ACS Publications", "callNumber": "", "rights": "", "extra": "4 citations (Crossref) [2024-01-04]", "tags": [], "collections": [], "relations": {}, "dateAdded": "2017-11-19T16:50:28Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "2IVDP85T", "version": 35, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/2IVDP85T", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/2IVDP85T", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Brand et al.", "parsedDate": "2013", "numChildren": 0 }, "data": { "key": "2IVDP85T", "version": 35, "itemType": "journalArticle", "title": "Impact of Contact Materials and Operating Conditions on Stability of Micromechanical Switches", "creators": [ { "creatorType": "author", "firstName": "Vitali", "lastName": "Brand" }, { "creatorType": "author", "firstName": "Michael S.", "lastName": "Baker" }, { "creatorType": "author", "firstName": "Maarten P.", "lastName": "Boer" } ], "abstractNote": "

Nano and micromechanical switches are of great interest in applications that require high speed, low-power consumption and high electrical isolation. There is strong evidence that airborne hydrocarbon accumulation on the contact surfaces of the switch is a key cause for device failure. Relatively unexplored contact materials such as RuO2 are of interest because they are believed to be less prone to hydrocarbon deposit accumulation than more commonly used materials such as Pt and Au. Here, we measure the reliability of RuO2 and Pt-coated microswitches in hydrocarbon-rich environments with N2 and N2:O2 background gases. The RuO2 material performs very poorly in contaminated N2, but very well in contaminated N2:O2. Furthermore, RuO2 performs much better than Pt in the contaminated N2:O2. It is demonstrated that the deposit, initially being an insulator, can be electrically broken-down, thereby substantially lowering switch resistance. It is further shown that the passage of electrical current through the contacts augments deposit accumulation.

", "publicationTitle": "Tribology Letters", "publisher": "", "place": "", "date": "2013", "volume": "3", "issue": "51", "section": "", "partNumber": "", "partTitle": "", "pages": "341-356", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1007/s11249-013-0166-2", "citationKey": "brandImpactContactMaterials2013", "url": "https://www.infona.pl//resource/bwmeta1.element.springer-63a8fcde-4962-3b00-88e5-9bb2a01e6c2f", "accessDate": "2017-11-19T16:48:47Z", "PMID": "", "PMCID": "", "ISSN": "1023-8883, 1573-2711", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "English", "libraryCatalog": "www.infona.pl", "callNumber": "", "rights": "", "extra": "33 citations (Crossref) [2024-01-04]", "tags": [], "collections": [], "relations": {}, "dateAdded": "2017-11-19T16:48:47Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "G9D2BA87", "version": 35, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/G9D2BA87", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/G9D2BA87", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Andersen", "parsedDate": "1980-02-15", "numChildren": 0 }, "data": { "key": "G9D2BA87", "version": 35, "itemType": "journalArticle", "title": "Molecular dynamics simulations at constant pressure and/or temperature", "creators": [ { "creatorType": "author", "firstName": "Hans C.", "lastName": "Andersen" } ], "abstractNote": "", "publicationTitle": "The Journal of Chemical Physics", "publisher": "", "place": "", "date": "February 15, 1980", "volume": "72", "issue": "4", "section": "", "partNumber": "", "partTitle": "", "pages": "2384-2393", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "The Journal of Chemical Physics", "DOI": "10.1063/1.439486", "citationKey": "andersenMolecularDynamicsSimulations1980", "url": "http://aip.scitation.org/doi/10.1063/1.439486", "accessDate": "2017-11-19T18:31:37Z", "PMID": "", "PMCID": "", "ISSN": "0021-9606", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "aip.scitation.org (Atypon)", "callNumber": "", "rights": "", "extra": "4639 citations (Crossref) [2024-01-04]", "tags": [], "collections": [], "relations": {}, "dateAdded": "2017-11-19T18:31:37Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "4H6ZJQPB", "version": 35, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/4H6ZJQPB", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/4H6ZJQPB", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Monkhorst and Pack", "parsedDate": "1976-06-15", "numChildren": 0 }, "data": { "key": "4H6ZJQPB", "version": 35, "itemType": "journalArticle", "title": "Special points for Brillouin-zone integrations", "creators": [ { "creatorType": "author", "firstName": "Hendrik J.", "lastName": "Monkhorst" }, { "creatorType": "author", "firstName": "James D.", "lastName": "Pack" } ], "abstractNote": "A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.", "publicationTitle": "Physical Review B", "publisher": "", "place": "", "date": "June 15, 1976", "volume": "13", "issue": "12", "section": "", "partNumber": "", "partTitle": "", "pages": "5188-5192", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "Phys. Rev. B", "DOI": "10.1103/PhysRevB.13.5188", "citationKey": "monkhorstSpecialPointsBrillouinzone1976", "url": "https://link.aps.org/doi/10.1103/PhysRevB.13.5188", "accessDate": "2017-11-19T18:23:08Z", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "APS", "callNumber": "", "rights": "", "extra": "53179 citations (Crossref) [2024-01-04]", "tags": [], "collections": [], "relations": {}, "dateAdded": "2017-11-19T18:23:08Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "V7EFT8GR", "version": 35, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/V7EFT8GR", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/V7EFT8GR", "type": "text/html" } }, "meta": { "createdByUser": { "id": 2482162, "username": "hrundel", "name": "", "links": { "alternate": { "href": "https://www.zotero.org/hrundel", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Giannozzi et al.", "parsedDate": "2009-09-30", "numChildren": 0 }, "data": { "key": "V7EFT8GR", "version": 35, "itemType": "journalArticle", "title": "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials", "creators": [ { "creatorType": "author", "firstName": "Paolo", "lastName": "Giannozzi" }, { "creatorType": "author", "firstName": "Stefano", "lastName": "Baroni" }, { "creatorType": "author", "firstName": "Nicola", "lastName": "Bonini" }, { "creatorType": "author", "firstName": "Matteo", "lastName": "Calandra" }, { "creatorType": "author", "firstName": "Roberto", "lastName": "Car" }, { "creatorType": "author", "firstName": "Carlo", "lastName": "Cavazzoni" }, { "creatorType": "author", "firstName": "Davide", "lastName": "Ceresoli" }, { "creatorType": "author", "firstName": "Guido L.", "lastName": "Chiarotti" }, { "creatorType": "author", "firstName": "Matteo", "lastName": "Cococcioni" }, { "creatorType": "author", "firstName": "Ismaila", "lastName": "Dabo" }, { "creatorType": "author", "firstName": "Andrea Dal", "lastName": "Corso" }, { "creatorType": "author", "firstName": "Stefano de", "lastName": "Gironcoli" }, { "creatorType": "author", "firstName": "Stefano", "lastName": "Fabris" }, { "creatorType": "author", "firstName": "Guido", "lastName": "Fratesi" }, { "creatorType": "author", "firstName": "Ralph", "lastName": "Gebauer" }, { "creatorType": "author", "firstName": "Uwe", "lastName": "Gerstmann" }, { "creatorType": "author", "firstName": "Christos", "lastName": "Gougoussis" }, { "creatorType": "author", "firstName": "Anton", "lastName": "Kokalj" }, { "creatorType": "author", "firstName": "Michele", "lastName": "Lazzeri" }, { "creatorType": "author", "firstName": "Layla", "lastName": "Martin-Samos" }, { "creatorType": "author", "firstName": "Nicola", "lastName": "Marzari" }, { "creatorType": "author", "firstName": "Francesco", "lastName": "Mauri" }, { "creatorType": "author", "firstName": "Riccardo", "lastName": "Mazzarello" }, { "creatorType": "author", "firstName": "Stefano", "lastName": "Paolini" }, { "creatorType": "author", "firstName": "Alfredo", "lastName": "Pasquarello" }, { "creatorType": "author", "firstName": "Lorenzo", "lastName": "Paulatto" }, { "creatorType": "author", "firstName": "Carlo", "lastName": "Sbraccia" }, { "creatorType": "author", "firstName": "Sandro", "lastName": "Scandolo" }, { "creatorType": "author", "firstName": "Gabriele", "lastName": "Sclauzero" }, { "creatorType": "author", "firstName": "Ari P.", "lastName": "Seitsonen" }, { "creatorType": "author", "firstName": "Alexander", "lastName": "Smogunov" }, { "creatorType": "author", "firstName": "Paolo", "lastName": "Umari" }, { "creatorType": "author", "firstName": "Renata M.", "lastName": "Wentzcovitch" } ], "abstractNote": "QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.", "publicationTitle": "Journal of Physics: Condensed Matter", "publisher": "", "place": "", "date": "2009-09-30", "volume": "21", "issue": "39", "section": "", "partNumber": "", "partTitle": "", "pages": "395502", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "J. Phys.: Condens. Matter", "DOI": "10.1088/0953-8984/21/39/395502", "citationKey": "giannozziQUANTUMESPRESSOModular2009", "url": "http://iopscience.iop.org/0953-8984/21/39/395502", "accessDate": "2015-05-20T18:30:54Z", "PMID": "", "PMCID": "", "ISSN": "0953-8984", "archive": "", "archiveLocation": "", "shortTitle": "QUANTUM ESPRESSO", "language": "en", "libraryCatalog": "Institute of Physics", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [], "relations": {}, "dateAdded": "2015-05-20T18:54:51Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "X295TP6F", "version": 35, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/X295TP6F", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/X295TP6F", "type": "text/html" } }, "meta": { "createdByUser": { "id": 423376, "username": "nscerqueira", "name": "Nuno M. F. Sousa A. Cerqueira", "links": { "alternate": { "href": "https://www.zotero.org/nscerqueira", "type": "text/html" } } }, "lastModifiedByUser": { "id": 251013, "username": "4chm", "name": "Christoph Marschner", "links": { "alternate": { "href": "https://www.zotero.org/4chm", "type": "text/html" } } }, "creatorSummary": "Humphrey et al.", "parsedDate": "1996-01", "numChildren": 0 }, "data": { "key": "X295TP6F", "version": 35, "itemType": "journalArticle", "title": "VMD: Visual molecular dynamics", "creators": [ { "creatorType": "author", "firstName": "W.", "lastName": "Humphrey" }, { "creatorType": "author", "firstName": "A.", "lastName": "Dalke" }, { "creatorType": "author", "firstName": "K.", "lastName": "Schulten" } ], "abstractNote": "VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids. VMD can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods. Molecules are displayed as one or more ”representations,” in which each representation embodies a particular rendering method and coloring scheme for a selected subset of atoms. The atoms displayed in each representation are chosen using an extensive atom selection syntax, which includes Boolean operators and regular expressions. VMD provides a complete graphical user interface for program control, as well as a text interface using the Tcl embeddable parser to allow for complex scripts with variable substitution, control loops, and function calls. Full session logging is supported, which produces a VMD command script for later playback. High-resolution raster images of displayed molecules may be produced by generating input scripts for use by a number of photorealistic image-rendering applications. VMD has also been expressly designed with the ability to animate molecular dynamics (MD) simulation trajectories, imported either from files or from a direct connection to a running MD simulation. VMD is the visualization component of MDScope, a set of tools for interactive problem solving in structural biology, which also includes the parallel MD program NAMD, and the MDCOMM software used to connect the visualization and simulation programs. 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K.", "lastName": "Belew" }, { "creatorType": "author", "firstName": "A. J.", "lastName": "Olson" } ], "abstractNote": "A novel and robust automated docking method that predicts the bound conformations of flexible Ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the free energy change upon binding. Interestingly, this method applies a Lamarckian model of genetics, in which environmental adaptations of an individual's phenotype are reverse transcribed into its genotype and become heritable traits (sic). We consider three search methods, Monte Carlo simulated annealing, a traditional genetic algorithm, and the Lamarckian genetic algorithm, and compare their performance in dockings of seven protein-ligand test systems having known three-dimensional structure. We show that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckian genetic algorithm is the most efficient, reliable, and successful of the three. The empirical free energy function was calibrated using a set of 30 structurally known protein-ligand complexes with experimentally determined binding constants. Linear regression analysis of the observed binding constants in terms of a wide variety of structure-derived molecular properties was performed. The final model had a residual standard error of 9.11 kJ mol(-1) (2.177 kcal mol(-1)) and was chosen as the new energy function. The new search methods and empirical free energy function are available in AUTODOCK, version 3.0. (C) 1998 John Wiley & Sons, Inc.", "publicationTitle": "J Comput Chem", "publisher": "", "place": "", "date": "January 1998", "volume": "19", "issue": "14", "section": "", "partNumber": "", "partTitle": "", "pages": "1639–1662", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1002/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B", "citationKey": "morrisAutomatedDockingUsing1998", "url": "http://apps.isiknowledge.com/InboundService.do?Func=Frame&product=WOS&action=retrieve&SrcApp=Papers&UT=000076581300010&SID=Z2ca4KM9HC6dD342Pf9&Init=Yes&SrcAuth=mekentosj&mode=FullRecord&customersID=mekentosj&DestFail=http%253A%252F%252Faccess.isiproducts.com%252Fcustom_images%252Fwok_failed_auth.html", "accessDate": "", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "", "callNumber": "4466", "rights": "", "extra": "8295 citations (Crossref) [2024-01-04]", "tags": [ { "tag": "Automated Docking" }, { "tag": "Binding Affinity" }, { "tag": "Dihydrofolate-Reductase" }, { "tag": "Drug Design" }, { "tag": "Flexible Ligands" }, { "tag": "Flexible Small Molecule Protein Interaction" }, { "tag": "Force-Field" }, { "tag": "Genetic Algorithm" }, { "tag": "Hiv-1 Protease" }, { "tag": "Inhibitors" }, { "tag": "Ionizable Groups" }, { "tag": "Ligand Interactions" }, { "tag": "Molecular Design" }, { "tag": "Nucleic-Acids" }, { "tag": "Proteins" } ], "collections": [ "SCBUDTEQ" ], "relations": {}, "dateAdded": "2010-11-22T23:09:05Z", "dateModified": "2026-02-17T12:54:56Z" } }, { "key": "Q2SBRU2X", "version": 34, "library": { "type": "group", "id": 32002, "name": "Computational Chemistry Software", "links": { "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/32002/items/Q2SBRU2X", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/computational_chemistry_software/items/Q2SBRU2X", "type": "text/html" } }, "meta": { "createdByUser": { "id": 423376, "username": "nscerqueira", "name": "Nuno M. 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We show that even for ligands with a large number of degrees of freedom, root-mean-square deviations of less than 1 Angstrom from the crystallographic conformation are obtained for the lowest-energy dockings, although fewer dockings find the crystallographic conformation when there are more degrees of freedom.", "publicationTitle": "J Comput Aid Mol Des", "publisher": "", "place": "", "date": "January 1996", "volume": "10", "issue": "4", "section": "", "partNumber": "", "partTitle": "", "pages": "293–304", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1007/BF00124499", "citationKey": "morrisDistributedAutomatedDocking1996", "url": "http://apps.isiknowledge.com/InboundService.do?product=WOS&action=retrieve&SrcApp=Papers&UT=A1996VG36800004&SID=Y19bH21eI6F12jIoaF1&SrcAuth=mekentosj&mode=FullRecord&customersID=mekentosj&DestFail=http%253A%252F%252Faccess.isiproducts.com%252Fcustom_images%252Fwok_failed_auth.html", "accessDate": "", "PMID": "", "PMCID": "", "ISSN": "", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "", "callNumber": "0649", "rights": "", "extra": "", "tags": [ { "tag": "Binding" }, { "tag": "Complexes" }, { "tag": "Design" }, { "tag": "Drug Design" }, { "tag": "Inhibitor" }, { "tag": "Ionizable Groups" }, { "tag": "Potent" }, { "tag": "Protease Inhibitors" }, { "tag": "Receptor" }, { "tag": "Simulated Annealing" }, { "tag": "Site" } ], "collections": [ "SCBUDTEQ" ], "relations": {}, "dateAdded": "2010-11-22T23:09:05Z", "dateModified": "2026-02-17T12:54:56Z" } } ]