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Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - Theoretische Chemie

Dr. Florian Bischoff

  • Raum:
3'322
  • Telefon:
+49 30 2093 7140
  • Fax:
+49 30 2093 7107
  • Email:
florian.bischoffchemie.hu-berlin.de

CV

Academics
2016-present Researcher at Humboldt University, Schütz group
2012-2016 Researcher at Humboldt University, Sauer group
2009-2012 Postdoc at Virginia Tech, Valeev group
2006-2009 PhD at Karlsruhe University, Klopper group
2001-2006 MSc (Diplom-Chemiker) Karlsruhe Universty
Research interests

Explicitly correlated methods

Multiresolution analysis in correlation methods

 

Misc

Contributor to MADNESS program package

Contributor to the Turbomole program package

 


Publications
  1. F. A. Bischoff, “Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis,” J. Chem. Phys., 146, 124126 (2017).
  2. X. Song, M. R. Fagiani, S. Gewinner, W. Schöllkopf, K. R. Asmis, F. A. Bischoff, F. Berger, and J. Sauer, “Gas-Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al2O3)1–6AlO2−,” ChemPhysChem, 18, 868 (2017).
  3. M. R. Fagiani, X. Song, S. Debnath, S. Gewinner, W. Schöllkopf, K. R. Asmis, F. A. Bischoff, F. Müller, and J. Sauer, “Dissociative Water Adsorption by Al3O4+ in the Gas Phase,” J. Phys. Chem. Lett., 8, 1272 (2017).
  4. R. J. Harrison, G. Beylkin, F. A. Bischoff, J. A. Calvin, G. I. Fann, J. Fosso-Tande, D. Galindo, J. R. Hammond, R. Hartman-Baker, J. C. Hill, J. Jia, J. S. Kottmann, M.-J. Yvonne Ou, J. Pei, L. E. Ratcliff, M. G. Reuter, A. C. Richie-Halford, N. A. Romero, H. Sekino, W. A. Shelton, B. E. Sundahl, W. S. Thornton, E. F. Valeev, Á. Vázquez-Mayagoitia, N. Vence, T. Yanai, and Y. Yokoi, “MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation,” Siam J. Sci. Comput., 38, S123 (2016).
  5. M. Kaupp, A. Karton, and F. A. Bischoff, “[Al2O4](-), a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods.,” J. Chem. Theory Comput., 12, 3796 (2016).
  6. X. Song, M. R. Fagiani, S. Gewinner, W. Schöllkopf, K. R. Asmis, F. A. Bischoff, F. Berger, and J. Sauer, “Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations,” J. Chem. Phys., 144, 244305 (2016).
  7. J. S. Kottmann, S. Höfener, and F. A. Bischoff, “Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation,” Phys. Chem. Chem. Phys., 17, 31453 (2015).
  8. F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. II. Many-body methods,” J. Chem. Phys., 141, 184106 (2014).
  9. F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys., 141, 184105 (2014).
  10. F. A. Bischoff and E. F. Valeev, “Computing molecular correlation energies with guaranteed precision,” J. Chem. Phys., 139, 114106 (2013).
  11. F. A. Bischoff, R. J. Harrison, and E. F. Valeev, “Computing many-body wave functions with guaranteed precision: The first- order Møller-Plesset wave function for the ground state of helium atom,” J. Chem. Phys., 137, 104103 (2012).
  12. L. Kong, F. A. Bischoff, and E. F. Valeev, “Explicitly Correlated R12/F12 Methods for Electronic Structure,” Chem. Rev., 112 pp. 75 (2012).
  13. R. A. Bachorz, F. A. Bischoff, A. Glöß, C. Hättig, S. Höfener, W. Klopper, and D. P. Tew, “The MP2-F12 method in the Turbomole program package.,” J. Comp. Chem., 32, 2492 (2011).
  14. F. A. Bischoff and E. F. Valeev, “Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision,” J. Chem. Phys., 134, 104104 (2011).
  15. F. A. Bischoff, E. F. Valeev, W. Klopper, and C. L. Janssen, “Scalar relativistic explicitly correlated R12 methods.,” J. Chem. Phys., 132, 214104 (2010).
  16. F. A. Bischoff and W. Klopper, “Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit.,” J. Chem. Phys., 132, 094108 (2010).
  17. F. A. Bischoff, S. Wolfsegger, D. P. Tew, and W. Klopper, “Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods,” Mol. Phys., 107 (2009).
  18. W. Klopper, B. Ruscic, D. P. Tew, F. A. Bischoff, and S. Wolfsegger, “Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory,” Chem. Phys., 356, 14, (2009).
  19. S. Höfener, F. A. Bischoff, A. Glöß, and W. Klopper, “Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements.,” Phys. Chem. Chem. Phys., 10, 3390 (2008).
  20. F. A. Bischoff, S. Höfener, A. Glöß, and W. Klopper, “Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements,” Theor. Chem. Acc., 121, 11 (2008).
  21. R. A. Bachorz, F. A. Bischoff, S. Höfener, W. Klopper, P. Ottiger, R. Leist, J. A. Frey, and S. Leutwyler, “Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions.,” Phys. Chem. Chem. Phys., 10, 2758, (2008).
  22. F. A. Bischoff, O. Hübner, W. Klopper, L. Schnelzer, B. Pilawa, M. Horvatic, and C. Berthier, “Density-functional calculation of the quadrupole splitting in the Na-23 NMR spectrum of the ferric wheel Na@Fe-6(tea)(6)(+) stop for various broken-symmetry states of the Heisenberg spin model,” Eur Phys J B, 55, 229 (2007).
  23. H.-J. Himmel, O. Hübner, F. A. Bischoff, W. Klopper, and L. Manceron, “Reactivity of titanium dimer and molecular nitrogen in rare gase matrices, vibrational and electronic spectra and structure of Ti2N2.” Phys. Chem. Chem. Phys., 8, 2000 (2006).