Leon Freitag

ScholarGPS® ID: 72982471068389

Affiliation

University of Vienna, Main building, Vienna, Austria

Affiliation History

Field

Physical Sciences and Mathematics

Discipline

Chemistry

Top Specialties

Physical Chemistry | Renormalization | Chemical Physics

Metrics Summary

Publication Count

Predicted Citations

909

Predicted h-index

Ranking

Publications and Citation History

Publications based on Top Specialties

Types of Publication

Publications
Books
Patents
NIH/NSF

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Simplified State Interaction for Matrix Product State Wave Functions (journal article) Freitag, Leon \| Baiardi, Alberto \| Knecht, Stefan \| González, Leticia Journal of Chemical Theory and Computation, volume 17, issue 12, pages 7477-7485 (2021). 10.1021/acs.jctc.1c00674 Cited by (4) \| Cite \| Source
A Density Matrix Renormalization Group Study of the Low‐Lying Excited States of a Molybdenum Carbonyl‐Nitrosyl Complex (journal article) Freitag, Leon \| Lindenbauer, Leopold \| Oppel, Markus \| González, Leticia ChemPhysChem, volume 22, issue 22, pages 2371-2377 (2021). 10.1002/cphc.202100549 Cited by (1) \| Cite \| Source
The Fermionic Quantum Emulator (journal article) Rubin, Nicholas C. \| Gunst, Klaas \| White, Alec \| Freitag, Leon \| Throssell, Kyle \| Chan, Garnet Kin-Lic \| Babbush, Ryan \| Shiozaki, Toru Quantum, volume 5 (2021). 10.22331/q-2021-10-27-568 Cited by (13) \| Cite \| Source
The Role of Triplet States in the Photodissociation of a Platinum Azide Complex by a Density Matrix Renormalization Group Method (journal article) Freitag, Leon \| González, Leticia The Journal of Physical Chemistry Letters, volume 12, issue 20, pages 4876-4881 (2021). 10.1021/acs.jpclett.1c00829 Cited by (7) \| Cite \| Source
Chemical insights into the electronic structure of Fe( II ) porphyrin using FCIQMC , DMRG , and generalized active spaces (journal article) Weser, Oskar \| Freitag, Leon \| Guther, Kai \| Alavi, Ali \| Li Manni, Giovanni International Journal of Quantum Chemistry, volume 121, issue 3 (2021). 10.1002/qua.26454 Cited by (25) \| Cite \| Source
Tailored coupled cluster theory in varying correlation regimes (journal article) Mörchen, Maximilian \| Freitag, Leon \| Reiher, Markus The Journal of Chemical Physics, volume 153, issue 24 (2020). 10.1063/5.0032661 Cited by (17) \| Cite \| Source
The Density Matrix Renormalization Group for Strong Correlation in Ground and Excited States (book chapter) In Quantum Chemistry and Dynamics of Excited States Freitag, Leon \| Reiher, Markus Wiley (2020) 10.1002/9781119417774.ch7 Cited by (12) \| Cite \| Source
Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method (journal article) Freitag, Leon \| Ma, Yingjin \| Baiardi, Alberto \| Knecht, Stefan \| Reiher, Markus Journal of Chemical Theory and Computation, volume 15, issue 12, pages 6724-6737 (2019). 10.1021/acs.jctc.9b00969 Cited by (18) \| Cite \| Source
Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen-Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy (journal article) Huijser, Annemarie \| Pan, Qing \| van Duinen, David \| Laursen, Mads G. \| El Nahhas, Amal \| Chabera, Pavel \| Freitag, Leon \| González, Leticia \| Kong, Qingyu \| Zhang, Xiaoyi \| ... \| Uhlig, Jens The Journal of Physical Chemistry A, volume 122, issue 31, pages 6396-6406 (2018). 10.1021/acs.jpca.8b00916 Cited by (8) \| Cite \| Source
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes (journal article) Husch, Tamara \| Freitag, Leon \| Reiher, Markus Journal of Chemical Theory and Computation, volume 14, issue 5, pages 2456-2468 (2018). 10.1021/acs.jctc.8b00061 Cited by (62) \| Cite \| Source \| Open Access
Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn–Teller effects (journal article) Jacovella, U. \| Stein, C. J. \| Grütter, M. \| Freitag, L. \| Lauzin, C. \| Reiher, M. \| Merkt, F. Physical Chemistry Chemical Physics, volume 20, issue 2, pages 1072-1081 (2018). 10.1039/C7CP06907C Cited by (11) \| Cite \| Source
Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes (journal article) Atkins, Andrew J. \| Talotta, Francesco \| Freitag, Leon \| Boggio-Pasqua, Martial \| González, Leticia Journal of Chemical Theory and Computation, volume 13, issue 9, pages 4123-4145 (2017). 10.1021/acs.jctc.7b00379 Cited by (39) \| Cite \| Source \| Open Access
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group (journal article) Freitag, Leon \| Knecht, Stefan \| Angeli, Celestino \| Reiher, Markus Journal of Chemical Theory and Computation, volume 13, issue 2, pages 451-459 (2017). 10.1021/acs.jctc.6b00778 Cited by (94) \| Cite \| Source \| Open Access
Ruthenium Carbonyl Complexes with Azole Heterocycles – Synthesis, X‐ray Diffraction Structures, DFT Calculations, Solution Behavior, and Antiproliferative Activity (journal article) Kuhn, Paul‐Steffen \| Meier, Samuel M. \| Jovanović, Katarina K. \| Sandler, Isolde \| Freitag, Leon \| Novitchi, Ghenadie \| González, Leticia \| Radulović, Siniša \| Arion, Vladimir B. European Journal of Inorganic Chemistry, volume 2016, issue 10, pages 1566-1576 (2016). 10.1002/ejic.201501393 Cited by (7) \| Cite \| Source
Peripheral ligands as electron storage reservoirs and their role in enhancement of photocatalytic hydrogen generation (journal article) Pan, Qing \| Freitag, Leon \| Kowacs, Tanja \| Falgenhauer, Jane C. \| Korterik, Jeroen P. \| Schlettwein, Derck \| Browne, Wesley R. \| Pryce, Mary T. \| Rau, Sven \| González, Leticia \| ... \| Huijser, Annemarie Chemical Communications, volume 52, issue 60, pages 9371-9374 (2016). 10.1039/C6CC05222C Cited by (24) \| Cite \| Source \| Open Access
Using computational chemistry to design Ru photosensitizers with directional charge transfer (journal article) Jäger, Michael \| Freitag, Leon \| González, Leticia Coordination Chemistry Reviews, volume 304-305 (2015). 10.1016/j.ccr.2015.03.019 Cited by (56) \| Cite \| Source
Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex (journal article) Freitag, Leon \| Knecht, Stefan \| Keller, Sebastian F. \| Delcey, Mickaël G. \| Aquilante, Francesco \| Bondo Pedersen, Thomas \| Lindh, Roland \| Reiher, Markus \| González, Leticia Physical Chemistry Chemical Physics, volume 17, issue 22, pages 14383-14392 (2015). 10.1039/C4CP05278A Cited by (59) \| Cite \| Source \| Open Access
Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex (journal article) Freitag, Leon \| González, Leticia Inorganic Chemistry, volume 53, issue 13, pages 6415-6426 (2014). 10.1021/ic500283y Cited by (60) \| Cite \| Source
Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex (journal article) Delcey, Mickaël G. \| Freitag, Leon \| Pedersen, Thomas Bondo \| Aquilante, Francesco \| Lindh, Roland \| González, Leticia The Journal of Chemical Physics, volume 140, issue 17 (2014). 10.1063/1.4873349 Cited by (47) \| Cite \| Source
Mechanism Elucidation of the cis–trans Isomerization of an Azole Ruthenium–Nitrosyl Complex and Its Osmium Counterpart (journal article) Gavriluta, Anatolie \| Büchel, Gabriel E. \| Freitag, Leon \| Novitchi, Ghenadie \| Tommasino, Jean Bernard \| Jeanneau, Erwann \| Kuhn, Paul-Steffen \| González, Leticia \| Arion, Vladimir B. \| Luneau, Dominique Inorganic Chemistry, volume 52, issue 11, pages 6260-6272 (2013). 10.1021/ic4004824 Cited by (28) \| Cite \| Source \| Open Access