Dr. Florian Bischoff
Profil
Zusammenfassung
Dr. Florian Bischoff entwickelt und implementiert hochgenaue rechnerische Methoden zur Berechnung molekularer Eigenschaften, insbesondere explizit korrelierte Verfahren der Quantenchemie. Seine Expertise liegt in der Kombination von fortgeschrittenen theoretischen Ansätzen (wie MP2-F12 und Multiresolutional-Analyse) mit praktischen Implementierungen in Softwarepaketen, um Atomisierungsenergien, Adsorptionsenergien und Spektroskopische Eigenschaften mit garantierter Genauigkeit vorherzusagen.
Skills
Stammdaten
Identität, Organisation und Kontakt aus HU-FIS.
Forschungsthemen3
DFG-Sachbeihilfe: Hochgenaue Berechnung molekularer Eigenschaften mit Hilfe der Multi-Resolutions-Analyse
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 03/2014 - 01/2020 Projektleitung: Dr. Florian Bischoff
SFB 1109/1: Quantenchemische Studien an mikrohydratisierten Gasphasen-Metalloxidclustern (TP D02)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 04/2014 - 12/2017 Projektleitung: Dr. Florian Bischoff
VA: KOSMOS-Workshop für numerische Methoden in der Quantenchemie
Quelle ↗Förderer: DFG sonstige Programme Zeitraum: 01/2018 - 08/2018 Projektleitung: Dr. Florian Bischoff
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Publikationen25
Top 25 nach Zitationen — Quelle: OpenAlex (BAAI/bge-m3 embedded für Matching).
Chemical Reviews · 518 Zitationen · DOI
ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTExplicitly Correlated R12/F12 Methods for Electronic StructureLiguo Kong, Florian A. Bischoff, and Edward F. Valeev*View Author Information Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States*E-mail: [email protected]Cite this: Chem. Rev. 2012, 112, 1, 75–107Publication Date (Web):December 16, 2011Publication History Received6 June 2011Published online16 December 2011Published inissue 11 January 2012https://pubs.acs.org/doi/10.1021/cr200204rhttps://doi.org/10.1021/cr200204rreview-articleACS PublicationsCopyright © 2011 American Chemical SocietyRequest reuse permissionsArticle Views6763Altmetric-Citations410LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Approximation,Basis sets,Energy,Mathematical methods,Wave function Get e-Alerts
Journal of Computational Chemistry · 116 Zitationen · DOI
A detailed description of the explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12) method, as implemented in the TURBOMOLE program package, is presented. The TURBOMOLE implementation makes use of density fitting, which greatly reduces the prefactor for integral evaluation. Methods are available for the treatment of ground states of open- and closed-shell species, using unrestricted as well as restricted (open-shell) Hartree-Fock reference determinants. Various methodological choices and approximations are discussed. The performance of the TURBOMOLE implementation is illustrated by example calculations of the molecules leflunomide, prednisone, methotrexate, ethylenedioxytetrafulvalene, and a cluster model for the adsorption of methanol on the zeolite H-ZSM-5. Various basis sets are used, including the correlation-consistent basis sets specially optimized for explicitly correlated calculations (cc-pVXZ-F12).
Chemical Physics · 101 Zitationen · DOI
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