Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(ii) complexes

Philipp Dierks, Ayla Kruse, Olga S. Bokareva, Mohammed J. Al-Marri, Jens Kalmbach, Marc Baltrun, Adam Neuba, Roland Schoch, Stephan Hohloch, Katja Heinze, Michael Seitz, Oliver Kühn, Stefan Lochbrunner and Matthias Bauer

Chem. Commun., 2021, 57, 6640
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BSE@GW-based protocol for spin-vibronic quantum dynamics using the linear vibronic coupling model. Formulation and application to an Fe(ii) compound

Florian Bogdain, Sebastian Mai, Leticia González and Oliver Kühn

Phys. Chem. Chem. Phys., 2025, 27, 15609
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Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

J. Patrick Zobel, Ayla Kruse, Omar Baig, Stefan Lochbrunner, Sergey I. Bokarev, Oliver Kühn, Leticia González and Olga S. Bokareva

Chem. Sci., 2023, 14, 1491
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Janus-type emission from a cyclometalated iron(iii) complex

Jakob Steube, Ayla Kruse, Olga S. Bokareva, Thomas Reuter, Serhiy Demeshko, Roland Schoch, Miguel A. Argüello Cordero, Athul Krishna, Stephan Hohloch, Franc Meyer, Katja Heinze, Oliver Kühn, Stefan Lochbrunner and Matthias Bauer

Nat. Chem., 2023, 15, 468
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Performance of the Bethe–Salpeter Equation for Electronic Excitations in First-Row Transition Metal Complexes

Florian Bogdain and Oliver Kühn

J. Chem. Theory Comput., 2025, 21, 4494
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Excitation Energy-Dependent Branching Dynamics Determines Photostability of Iron(II)–Mesoionic Carbene Complexes

Shruthi S. Nair, Oliver A. Bysewski, Stephan Kupfer, Maria Wächtler, Andreas Winter, Ulrich S. Schubert and Benjamin Dietzek

Inorg. Chem., 2021, 60, 9157
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Excited-state methods for molecular systems: Performance, pitfalls, and practical guidance

Zachary J. Knepp, Gil M. Repa and Lisa A. Fredin

Chemical Physics Reviews, 2025, 6
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Synthesis, characterization, and bioactivity of Cu(II), Fe(II), Co(II), Ni(II), and Mn(II) complexes with benzilmonoximethiocarbohydrazide-O-methoxybenzaldehyde: experimental and computational insights

Shravan Kumar Singh, Abhay Bagul, Aisha Tufail, Perwez Alam, Santosh Waman Kulkarni, Sheetal Sharma and Amit Dubey

Biometals, 2025, 38, 245
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Slow 3MLCT Formation Prior to Isomerization in Ruthenium Carbene Sulfoxide Complexes

Rajani Thapa Magar, Douglas J. Breen, Briana R. Schrage, Christopher J. Ziegler and Jeffrey J. Rack

Inorg. Chem., 2021, 60, 16120
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An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy

Qin Yang and Julien Bloino

J. Phys. Chem. A, 2022, 126, 9276
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Synergistic Antimicrobial and Anticancer Activities of Thiocarbohydrazide‐Based Schiff Base Metal Complexes: Experimental and Theoretical Investigations

Shravan Kumar Singh, Abhay Bagul, Aisha Tufail, Mohd Sajid Ali, Andrea Ragusa, Santosh Waman Kulkarni, Sheetal Sharma and Amit Dubey

Applied Organom Chemis, 2025, 39
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Bidentate Pyridyl‐NHC Ligands: Synthesis, Ground and Excited State Properties of Their Iron(II) Complexes and the Role of the fac/mer Isomerism

Kévin Magra, Antonio Francés‐Monerris, Cristina Cebrián, Antonio Monari, Stefan Haacke and Philippe C. Gros

Eur J Inorg Chem, 2022, 2022
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