Publikationen
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J. B. Stückrath, F. A. Bischoff, "Reduction of Hartree-Fock Wavefunctions to Kohn-Sham Effective Potentials Using Multiresolution Analysis", J. Chem. Theor. Comp. (2021), doi:10.1021/acs.jctc.0c01103
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F. Müller, J. B. Stückrath, F. A. Bischoff, L. Gagliardi, J. Sauer, S. Debnath, M. Jorewitz, K. R. Asmis, "Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry", J. Am. Chem. Soc. (2020) doi:10.1021/jacs.0c07158
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F. A. Bischoff, "Structure of the H3 molecule in a strong homogeneous magnetic field as computed by the Hartree-Fock method using multiresolution analysis", Phys. Rev. A, 101, 053413 (2020)
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M. Reimann, F. A. Bischoff, J. Sauer, "Thermochemistry of FeOmHnz Species: Assessment of Some DFT Functionals", J. Chem. Theor. Comp., 16, 2430 (2020)
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S. Radunz, W. Kraus, F. A. Bischoff, F. Emmerling, H. R. Tschiche, U. Resch-Genger, "Temperature- and Structural-Dependent Optical Properties and Photophysics of BODIPY Dyes", J. Phys. Chem. A, 124, 1787 (2020)
- J. S. Kottmann, F. A. Bischoff, E. F. Valeev, "Direct determination of optimal pair-natural orbitals in a real-space representation: the second-order Møller-Plesset energy", J. Chem. Phys., 152, 074105 (2020)
- T. Janz, M. Güterbock, F. Müller, M. Quick, I. N. Ioffe, F. A. Bischoff, S. A. Kovalenko, "Evaluating the Solvent Stark Effect from Temperature-Dependent Solvatochromic Shifts of Anthracene", ChemPhysChem, 21, 610 (2020)
- Florian A. Bischoff, Computing Accurate Molecular Properties in Real Space Using Multiresolution Analysis, in Advances in Quantum Chemistry, 79, 3 (2019)
- Maristella Alessio, Florian A. Bischoff and Joachim Sauer, “Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface”, Phys. Chem. Chem. Phys., 29, 2113 (2018).
- J. S. Kottmann, F. A. Bischoff, “Coupled-Cluster in Real Space. 2. CC2 Excited States Using Multiresolution Analysis,” J. Chem. Theory Comput., 13, 5956 (2017).
- J. S. Kottmann, F. A. Bischoff, “Coupled-Cluster in Real Space. 1. CC2 Ground State Energies Using Multiresolution Analysis,” J. Chem. Theory Comput., 13, 5945 (2017).
- F. A. Bischoff, “Analytic second nuclear derivatives of Hartree-Fock and DFT using multi-resolution analysis,” J. Chem. Phys., 146, 124126 (2017).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. II. Many-body methods,” J. Chem. Phys., 141, 184106 (2014).
- F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys., 141, 184105 (2014).
- F. A. Bischoff and E. F. Valeev, “Computing molecular correlation energies with guaranteed precision,” J. Chem. Phys., 139, 114106 (2013).
- 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).
- L. Kong, F. A. Bischoff, and E. F. Valeev, “Explicitly Correlated R12/F12 Methods for Electronic Structure,” Chem. Rev., 112 pp. 75 (2012).
- 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).
- 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).
- F. A. Bischoff, E. F. Valeev, W. Klopper, and C. L. Janssen, “Scalar relativistic explicitly correlated R12 methods.,” J. Chem. Phys., 132, 214104 (2010).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).