POMsDB: a QM Derived Molecular Properties and Parameters Database for Polyoxometalates

POMsDB: a QM Derived Molecular Properties and Parameters Database for Polyoxometalates | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF data-descriptor POMsDB: a QM Derived Molecular Properties and Parameters Database for Polyoxometalates Mireia Segado-Centellas, Albert Masip-Sánchez, Carles Bo This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8601314/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Polyoxometalates (POMs) are an important class of anionic inorganic compounds because of their rich structural chemistry and properties. POMsDB is a freely accessible database for POMs that collects molecular properties (optimized atomic coordinates, energies, IR spectrum, atomic charges) and force-field (FF) parameters to run molecular dynamic (MD) simulations in common MD programs. FF parameters in this database consist of nonbonded (atomic point charges, Lennard-Jones (LJ)) and bonded parameters. Three distinct types of DFT derived atomic charges and two sets of LJ parameters could be selected. In addition, two definitions of bonding intramolecular parameters are available: one where the POM behaves as a rigid object, and the other where bonds are flexible. By providing open access to the database via ioChem-BD, we seek to accelerate progress in this field enabling systematic molecular dynamics studies for a broad range of POMs in solution accelerating the understanding of assembly, crystal growth, nanomaterials formation of metal-oxo clusters. Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-8601314","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"data-descriptor","associatedPublications":[],"authors":[{"id":601403885,"identity":"8647b01e-053a-43b7-8779-e4449a40ea16","order_by":0,"name":"Mireia Segado-Centellas","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA5UlEQVRIiWNgGAWjYDACZiBOgLIlGCpI13IGyjpArI0SjG1EaNFt53344EENgz0//+KHNz7OO5xvcID54ecPeLSYHWY3Nkg4xpA4c8YzY8uZ2w5bbjjAZiyBzxazw2xsEglsDAkGNw6YSfNuO2wg2cDDQEgL+4+Efwz29jeOf5PmnQPWwvyDkC0MiW0MjBv4e4C2NBw24GfgYSNkC7NEYp9E4owbPMWWM46lG/Azs5lZnMGn5fwxxo8/vtnY8/cf33jjQ421ARt78+MbRESpBBAlQNnMhJVDAT8+94+CUTAKRsGIBgBzHUlauvzM6AAAAABJRU5ErkJggg==","orcid":"","institution":"Rovira i Virgili University","correspondingAuthor":true,"prefix":"","firstName":"Mireia","middleName":"","lastName":"Segado-Centellas","suffix":""},{"id":601403886,"identity":"cece96ba-a8bc-4dbf-a78e-24bd3ab1478c","order_by":1,"name":"Albert Masip-Sánchez","email":"","orcid":"","institution":"Rovira i Virgili University","correspondingAuthor":false,"prefix":"","firstName":"Albert","middleName":"","lastName":"Masip-Sánchez","suffix":""},{"id":601403887,"identity":"d544010b-d4bd-4e31-81b2-17f5571ce0c8","order_by":2,"name":"Carles Bo","email":"","orcid":"","institution":"Institute of Chemical Research of Catalonia","correspondingAuthor":false,"prefix":"","firstName":"Carles","middleName":"","lastName":"Bo","suffix":""}],"badges":[],"createdAt":"2026-01-14 11:39:16","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-8601314/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-8601314/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":104402621,"identity":"7e32f6c0-bd5e-4dc1-8350-e465c233f2dc","added_by":"auto","created_at":"2026-03-11 12:15:56","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1327502,"visible":true,"origin":"","legend":"","description":"","filename":"POMsDBTemplateforDataDescriptorsubmissionstoScientificData.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8601314/v1_covered_a2bfd589-010e-41cd-9e07-f265475c728c.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"POMsDB: a QM Derived Molecular Properties and Parameters Database for Polyoxometalates","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-8601314/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8601314/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Polyoxometalates (POMs) are an important class of anionic inorganic compounds because of their rich structural chemistry and properties. POMsDB is a freely accessible database for POMs that collects molecular properties (optimized atomic coordinates, energies, IR spectrum, atomic charges) and force-field (FF) parameters to run molecular dynamic (MD) simulations in common MD programs. FF parameters in this database consist of nonbonded (atomic point charges, Lennard-Jones (LJ)) and bonded parameters. Three distinct types of DFT derived atomic charges and two sets of LJ parameters could be selected. In addition, two definitions of bonding intramolecular parameters are available: one where the POM behaves as a rigid object, and the other where bonds are flexible. By providing open access to the database via ioChem-BD, we seek to accelerate progress in this field enabling systematic molecular dynamics studies for a broad range of POMs in solution accelerating the understanding of assembly, crystal growth, nanomaterials formation of metal-oxo clusters.","manuscriptTitle":"POMsDB: a QM Derived Molecular Properties and Parameters Database for Polyoxometalates","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-03-06 05:59:44","doi":"10.21203/rs.3.rs-8601314/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"d2e4bccf-5691-492a-b8e5-2ffb97fd1d93","owner":[],"postedDate":"March 6th, 2026","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2026-04-17T17:08:31+00:00","versionOfRecord":[],"versionCreatedAt":"2026-03-06 05:59:44","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-8601314","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8601314","identity":"rs-8601314","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}