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PostDoc

Dr. Leon Freitag
University of Vienna
Institute of Theoretical Chemistry
Währinger Str. 17
1090 Vienna
Austria

leon.freitag@univie.ac.at
+43 1 4277 52762
Focus Area
I am investigating the electronic ground state and excited state properties of large transition metal complexes, using density functional theory (DFT) and ab-initio multiconfigurational methods such as CASSCF/CASPT2. In particular, I am interested in ruthenium nitrosyl complexes, which are of potential use in anti-cancer photodynamical therapy, both in their ground state electronic structure, due to the non-innocency of the nitrosyl ligand, as well as in their excited state properties and the mechanism of photorelease of NO from these complexes. For the latter investigation, I also employ ab-initio surface hopping molecular dynamics. This work is carried out in close cooperation with the department of Inorganic Chemistry at the University of Vienna.
Publications
    16. L. Freitag, A. Baiardi, S. Knecht, L. González
    Simplified State Interaction for Matrix Product State Wave Functions
    J. Chem. Theor. Comput. 17, 7477-7485, (2021), DOI: 10.1021/acs.jctc.1c00674

    L. Freitag, A. Baiardi, S. Knecht, L. González
    A Simplified State Interaction for Matrix Product State Wave Functions
    ChemRxiv, (2021), DOI: 10.33774/chemrxiv-2021-brv78

    15. L. Freitag, L. Lindenbauer, M. Oppel, L. González
    A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl Complex
    Chem. Phys. Chem. 22, 2371-2377, (2021), DOI: 10.1002/cphc.202100549

    14. L. Freitag, L. González
    The Role of Triplet States in the Photodissociation of a Platinum Azide Complex by a Density Matrix Renormalization Group Method
    J. Phys. Chem. Lett 12, 4876-4881, (2021), DOI: 10.1021/acs.jpclett.1c00829

    13. M. Moerchen, L. Freitag, M. Reiher
    Tailored Coupled Cluster Theory in Varying Correlation Regimes
    J. Chem. Phys. 153, 244113, (2020), DOI: 10.1063/5.0032661

    M. Moerchen, L. Freitag, M. Reiher
    Tailored Coupled Cluster Theory in Varying Correlation Regimes
    arxiv: 2010.04841 [J. Chem. Phys.], (2020)

    12. I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesolowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, R. Lindh
    OpenMolcas: From Source Code to Insight
    J. Chem. Theory Comput. 15, 5925-5964, (2019), DOI: 10.1021/acs.jctc.9b00532

    I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, P.-O. Widmark, S. Wouters, J. P. Zobel, R. Lindh
    OpenMolcas: From Source Code to Insight
    ChemRxiv, (2019), DOI: 10.26434/chemrxiv.8234021

    11. A. Huijser, Q. Pan, D. van Duinen, M. Laursen, A. El Nahhas, P. Chabera, L. Freitag, L. González, Q. Kong, X. Zhang, K. Haldrup, W. Browne, G. Smolentsev, J. Uhlig
    Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy
    J. Phys. Chem. A 122, 6396-6406, (2018), DOI: 10.1021/acs.jpca.8b00916

    10. A. Atkins, F. Talotta,L. Freitag, M. Boggio-Pasqua, L. González
    Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
    J. Chem. Theory Comput. 13, 4123-4145, (2017), DOI: 10.1021/acs.jctc.7b00379

    9. P. S. Kuhn, S. M. Meier, K. K. Jovanović, I. Sandler, L. Freitag, G. Novitchi, L. González, S. Radulović, V. B. Arion
    Ruthenium-Carbonyl Complexes with Azole Heterocycles: Synthesis, X-ray Diffraction Structures, DFT Calculations, Solution Behavior and Antiproliferative Activity
    Eur. J. Inorg. Chem. 2016, 1566-1576, (2016), DOI: 10.1002/ejic.201501393

    8. Q. Pan, L. Freitag, T. Kowacs, J. C. Falgenhauer, J. P. Korterik, D.Schlettwein, W. R. Browne, M. T. Pryce, S. Rau, L. González, J. G. Vos, A. Huijser
    Peripheral Ligands as Electron Storage Reservoirs and their Role in Enhancement of Photocatalytic Hydrogen Generation
    Chem. Comm. 52, 9371-9374, (2016), DOI: 10.1039/C6CC05222C

    7. M. Jäger, L. Freitag, L. González
    Using Computational Chemistry to Design Ru Photosensitizers with Directional Charge Transfer
    Coord. Chem. Rev. 304, 146-165, (2015), DOI: 10.1016/j.ccr.2015.03.019

    6. L. Freitag, S. Knecht, S. F. Keller, M. G. Delcey, F. Aquilante, T. B. Pedersen, R. Lindh, M. Reiher, L. González
    Orbital Entanglement and CASSCF Analysis of the Ru-NO Bond in a Ruthenium Nitrosyl Complex
    Phys. Chem. Chem. Phys. 17, 14383-14392, (2015), DOI: 10.1039/C4CP05278A

    L. Freitag, S. Knecht, S. F. Keller, M. G. Delcey, F. Aquilante, T. B. Pedersen, R. Lindh, M. Reiher, L. González
    Correction: Orbital Entanglement and CASSCF Analysis of the Ru-NO Bond in a Ruthenium Nitrosyl Complex
    Phys. Chem. Chem. Phys. 17, 13769-13769, (2015), DOI: 10.1039/C5CP90073E

    5. M. G. Delcey, L. Freitag, T. B. Pedersen, F. Aquilante, R. Lindh, L. González
    Analytical Gradients of Complete Active Space Self-Consistent Field Energies Using Cholesky Decomposition: Geometry Optimization and Spin-State Energetics of a Ruthenium Nitrosyl Complex
    J. Chem. Phys. 140, 174103, (2014), DOI: 10.1063/1.4873349

    4. L. Freitag, L. González
    Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex
    Inorg. Chem. 53, 6415-6426, (2014), DOI: 10.1021/ic500283y

    3. P. Kuhn, A. Gavriluta, G.E. Büchel, V.B. Arion, L. Freitag, L. González, G. Novitchi, J. Tommasino, E. Jeanneau, D. Luneau
    Mechanism Elucidation of the Cis-Trans Isomerization of an Azole
    Journal of Biological Inorganic Chemistry 19, S612, (2014), DOI: 10.1007/s00775-014-1095-8

    2. A. Gavriluta, G. Büchel, L. Freitag, G. Novitchi, J.-B. Tommasino, E. Jeanneau, P.-S. Kuhn, L. González, V. Arion, D. Luneau
    Mechanism Elucidation of the Cis-Trans Isomerization of an Azole Ruthenium-Nitrosyl Complex and its Osmium Counterpart
    Inorg. Chem. 52, 6260-6272, (2013), DOI: 10.1021/ic4004824

    1. E. J. F. Dickinson, L. Freitag, R. G. Compton
    Dynamic Theory of Liquid Junction Potentials
    J. Phys. Chem. 114, 187-197, (2010), DOI: 10.1021/jp908024s

Contact:
Univ.-Prof. Dr. Dr. h.c. Leticia González

Universität Wien
Institut für Theoretische Chemie
Währinger Str. 17 A-1090 Wien

phone:
+43-1-4277-52751 (secretary)
+43-1-4277-52750 (Prof. González)

email: office.theochem@univie.ac.at

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