Jasper Guhl, Dragana Sretenović, Philipp Schmeinck, Suren Felekyan, Ralf Kühnemuth, Christian Ganter, Claus A. M. Seidel, Christel M. Marian and Markus Suta

J. Mater. Chem. C, 2024, 12, 10036
DOI: 10.1039/D4TC01487A

Impact of fluorination on the photophysics of the flavin chromophore: a quantum chemical perspective

Mario Bracker, Fabian Dinkelbach, Oliver Weingart and Martin Kleinschmidt

Phys. Chem. Chem. Phys., 2019, 21, 9912
DOI: 10.1039/C9CP00805E

Exciton energy transfer in organic light emitting diodes with thermally activated delayed fluorescence dopants

Igor Lyskov, Mihajlo Etinski, Christel M. Marian and Salvy P. Russo

J. Mater. Chem. C, 2018, 6, 6860
DOI: 10.1039/C8TC01992D

Understanding the luminescence properties of Cu(i) complexes: a quantum chemical perusal

Nora Lüdtke, Jelena Föller and Christel M. Marian

Phys. Chem. Chem. Phys., 2020, 22, 23530
DOI: 10.1039/D0CP04654J

Towards an understanding of the singlet–triplet splittings in conjugated hydrocarbons: azulene investigated by anion photoelectron spectroscopy and theoretical calculations

Stefan Vosskötter, Paul Konieczny, Christel M. Marian and Rainer Weinkauf

Phys. Chem. Chem. Phys., 2015, 17, 23573
DOI: 10.1039/C5CP01826A

Theoretical studies on boron dimesityl-based thermally activated delayed fluorescence organic emitters: excited-state properties and mechanisms

Xin-Wei Sun, Ling-Ya Peng, Yuan-Jun Gao, Jin-Ting Ye and Ganglong Cui

New J. Chem., 2022, 46, 15678
DOI: 10.1039/D2NJ02516G

On the photophysical properties of IrIII, PtII, and PdII (phenylpyrazole) (phenyldipyrrin) complexes

Jelena Föller, Daniel H. Friese, Stefan Riese, Jeremy M. Kaminski, Simon Metz, David Schmidt, Frank Würthner, Christoph Lambert and Christel M. Marian

Phys. Chem. Chem. Phys., 2020, 22, 3217
DOI: 10.1039/C9CP05603C

Thermally Activated Delayed Fluorescence Mechanism of a Bicyclic “Carbene–Metal–Amide” Copper Compound: DFT/MRCI Studies and Roles of Excited-State Structure Relaxation

Xiu-Fang Song, Zi-Wen Li, Wen-Kai Chen, Yuan-Jun Gao and Ganglong Cui

Inorg. Chem., 2022, 61, 7673
DOI: 10.1021/acs.inorgchem.1c03603

Synthesis, Structural Characterization, and Phosphorescence Properties of Trigonal Zn(II) Carbene Complexes

Stefan Koop, Ondřej Mrózek, Lars Janiak, Andrey Belyaev, Markus Putscher, Christel M. Marian and Andreas Steffen

Inorg. Chem., 2024, 63, 891
DOI: 10.1021/acs.inorgchem.3c03915

Cu–F Interactions between Cationic Linear N-Heterocyclic Carbene Copper(I) Pyridine Complexes and Their Counterions Greatly Enhance Blue Luminescence Efficiency

Annika Liske, Lars Wallbaum, Torsten Hölzel, Jelena Föller, Markus Gernert, Benjamin Hupp, Christian Ganter, Christel M. Marian and Andreas Steffen

Inorg. Chem., 2019, 58, 5433
DOI: 10.1021/acs.inorgchem.9b00337

A Case‐Study on the Photophysics of Chalcogen‐Substituted Zinc(II) Phthalocyanines

Sergio D. Ezquerra Riega, Matías E. Gutierrez Suburu, Hernán B. Rodríguez, Beatriz Lantaño, Martin Kleinschmidt, Christel M. Marian and Cristian A. Strassert

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202304083

Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+

Carmen Sousa, Coen de Graaf, Andrii Rudavskyi and Ria Broer

J. Phys. Chem. A, 2017, 121, 9720
DOI: 10.1021/acs.jpca.7b10687

Photocatalytic Reduction of CO2 to HCOOH and CO by a Phosphine‐Bipyridine‐Phosphine Ir(III) Catalyst: Photophysics, Nonadiabatic Effects, Mechanism, and Selectivity

Ling‐Ya Peng, Guang‐Ning Pan, Wen‐Kai Chen, Xiang‐Yang Liu, Wei‐Hai Fang and Ganglong Cui

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202315300

Structure–Emission Property Relationships in Cyclometalated Pt(II) β-Diketonate Complexes

Adrian Heil and Christel M. Marian

Inorg. Chem., 2019, 58, 6123
DOI: 10.1021/acs.inorgchem.9b00403

A quantum-chemical study of the chlorophyll phosphorescence spectrum: Electron-vibrational coupling and coordination effects

M. Etinski, M. Petković and M.M. Ristić

Chemical Physics Letters, 2016, 647, 139
DOI: 10.1016/j.cplett.2016.01.044

QM/MM study on thermally activated delayed fluorescence mechanism of a three-coordinated Au(I) complex: Key roles of crystal environments

Zi-Wen Li, Ling-Ya Peng, Xiu-Fang Song, Yuan-Jun Gao and Ganglong Cui

Chinese Journal of Chemical Physics, 2023, 36, 175
DOI: 10.1063/1674-0068/cjcp2201021

Thermally Activated Delayed Fluorescence of a Pyromellitic Diimide Derivative in the Film Environment Investigated by Combined QM/MM and MS-CASPT2 Methods

Xin-Wei Sun, Ling-Ya Peng, Yuan-Jun Gao, Qiu Fang and Ganglong Cui

J. Phys. Chem. A, 2022, 126, 4176
DOI: 10.1021/acs.jpca.2c02145

Intersystem crossing rates of S1 state keto-amino cytosine at low excess energy

Simon Lobsiger, Mihajlo Etinski, Susan Blaser, Hans-Martin Frey, Christel Marian and Samuel Leutwyler

The Journal of Chemical Physics, 2015, 143
DOI: 10.1063/1.4937375

Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities

Simon Metz and Christel M. Marian

J. Chem. Theory Comput., 2025, 21, 2569
DOI: 10.1021/acs.jctc.4c01688

QM/MM Studies on Thermally Activated Delayed Fluorescence of a Dicopper Complex in the Solid State

Ling-Ya Peng, Wen-kai Chen, Zi-Wen Li, Yuan-Jun Gao and Ganglong Cui

J. Phys. Chem. C, 2021, 125, 27372
DOI: 10.1021/acs.jpcc.1c08138

Large Inverted Singlet–Triplet Energy Gaps Are Not Always Favorable for Triplet Harvesting: Vibronic Coupling Drives the (Reverse) Intersystem Crossing in Heptazine Derivatives

Fabian Dinkelbach, Mario Bracker, Martin Kleinschmidt and Christel M. Marian

J. Phys. Chem. A, 2021, 125, 10044
DOI: 10.1021/acs.jpca.1c09150

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model

Deniz Tuna, Daniel Lefrancois, Łukasz Wolański, Samer Gozem, Igor Schapiro, Tadeusz Andruniów, Andreas Dreuw and Massimo Olivucci

J. Chem. Theory Comput., 2015, 11, 5758
DOI: 10.1021/acs.jctc.5b00022

Structural Control of Highly Efficient Thermally Activated Delayed Fluorescence in Carbene Zinc(II) Dithiolates**

Mousree Mitra, Ondřej Mrózek, Markus Putscher, Jasper Guhl, Benjamin Hupp, Andrey Belyaev, Christel M. Marian and Andreas Steffen

Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202316300

Balancing TADF Properties in π-Bridged Donor–Acceptor Systems by Sterical Constraints: The Best of Three Worlds

Jeremy M. Kaminski, Tobias Böhmer and Christel M. Marian

J. Phys. Chem. C, 2024, 128, 13711
DOI: 10.1021/acs.jpcc.4c03865

Intersystem-crossing and phosphorescence rates in fac-IrIII(ppy)3: A theoretical study involving multi-reference configuration interaction wavefunctions

Martin Kleinschmidt, Christoph van Wüllen and Christel M. Marian

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4913513

Spin-Vibronic Mechanism for Intersystem Crossing

Thomas J. Penfold, Etienne Gindensperger, Chantal Daniel and Christel M. Marian

Chem. Rev., 2018, 118, 6975
DOI: 10.1021/acs.chemrev.7b00617

Polarity-Tunable Luminescence and Intersystem Crossing of a Zinc(II) Diimine Dithiolate Complex

Markus Putscher and Christel M. Marian

J. Phys. Chem. A, 2023, 127, 8073
DOI: 10.1021/acs.jpca.3c03410

Unraveling the Role of Triplet–Triplet Annihilation and Photodegradation in Difluoroboron‐Based Organic Laser Gain Materials

Suman Kuila, Hector Miranda‐Salinas, Chunyong Li, Natalie E. Pridmore, Martin R. Bryce, Christel M. Marian and Andrew P. Monkman

Angewandte Chemie, 2025
DOI: 10.1002/ange.202509535

Highly Luminescent Blue Emitter with Balanced Hybridized Locally and Charge‐Transfer Excited‐States Emission

Julia Wiefermann, Jeremy M. Kaminski, Elisabeth Pankert, Dirk Hertel, Klaus Meerholz, Christel M. Marian and Thomas J. J. Müller

ChemPhotoChem, 2023, 7
DOI: 10.1002/cptc.202200265

Computer-Aided Design of Luminescent Linear N-Heterocyclic Carbene Copper(I) Pyridine Complexes

Jelena Föller, Christian Ganter, Andreas Steffen and Christel M. Marian

Inorg. Chem., 2019, 58, 5446
DOI: 10.1021/acs.inorgchem.9b00334

Theoretical studies on excited‐state properties and luminescence mechanism of a Carbene–Metal–Amide Au(I) complex with thermally activated delayed fluorescence

Xin‐Wei Sun, Ling‐Ya Peng, Yuan‐Jun Gao, Jin‐Ting Ye and Ganglong Cui

J Chinese Chemical Soc, 2023, 70, 680
DOI: 10.1002/jccs.202200193

The DFT/MRCI method

Christel M. Marian, Adrian Heil and Martin Kleinschmidt

WIREs Comput Mol Sci, 2019, 9
DOI: 10.1002/wcms.1394

Internal conversion of singlet and triplet states employing numerical DFT/MRCI derivative couplings: Implementation, tests, and application to xanthone

Mario Bracker, Christel M. Marian and Martin Kleinschmidt

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0056182

Structural Control of Highly Efficient Thermally Activated Delayed Fluorescence in Carbene Zinc(II) Dithiolates**

Mousree Mitra, Ondřej Mrózek, Markus Putscher, Jasper Guhl, Benjamin Hupp, Andrey Belyaev, Christel M. Marian and Andreas Steffen

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202316300

Electron–Vibrational Coupling and Fluorescence Spectra of Tetra-, Penta-, and Hexacoordinated Chlorophylls c1 and c2

Mihajlo Etinski, Milena Petković, Miroslav M. Ristić and Christel M. Marian

J. Phys. Chem. B, 2015, 119, 10156
DOI: 10.1021/acs.jpcb.5b05079

Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences

Rui Jin, Xin-Yi Guo, Ling-Ya Peng, Xiang-Yang Liu, Wei-Hai Fang and Ganglong Cui

Chinese Journal of Chemical Physics, 2024, 37, 87
DOI: 10.1063/1674-0068/cjcp2304029

Photocatalytic Reduction of CO2 to HCOOH and CO by a Phosphine‐Bipyridine‐Phosphine Ir(III) Catalyst: Photophysics, Nonadiabatic Effects, Mechanism, and Selectivity

Ling‐Ya Peng, Guang‐Ning Pan, Wen‐Kai Chen, Xiang‐Yang Liu, Wei‐Hai Fang and Ganglong Cui

Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202315300

Phosphorescence or Thermally Activated Delayed Fluorescence? Intersystem Crossing and Radiative Rate Constants of a Three-Coordinate Copper(I) Complex Determined by Quantum-Chemical Methods

Jelena Föller, Martin Kleinschmidt and Christel M. Marian

Inorg. Chem., 2016, 55, 7508
DOI: 10.1021/acs.inorgchem.6b00818

Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method

Tobias Böhmer, Martin Kleinschmidt and Christel M. Marian

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0220361

Quantum-Chemical Studies on Excitation Energy Transfer Processes in BODIPY-Based Donor–Acceptor Systems

J. Dominik Spiegel, Martin Kleinschmidt, Alexander Larbig, Jörg Tatchen and Christel M. Marian

J. Chem. Theory Comput., 2015, 11, 4316
DOI: 10.1021/acs.jctc.5b00501

Thermally Activated Delayed Fluorescence of a Dinuclear Platinum(II) Compound: Mechanism and Roles of an Upper Triplet State

Xiu‐Fang Song, Ling‐Ya Peng, Wen‐Kai Chen, Yuan‐Jun Gao, Wei‐Hai Fang and Ganglong Cui

Chemistry A European J, 2022, 28
DOI: 10.1002/chem.202201782

Theoretical Studies on Thermally Activated Delayed Fluorescence Mechanism of Au(III) Complexes in Films: Insights from Quantum Mechanics/Molecular Mechanics Simulations

Yuan-Jun Gao, Gwan Yeong Jung, Wen-Kai Chen, Ganglong Cui and Sang Kyu Kwak

J. Phys. Chem. C, 2023, 127, 672
DOI: 10.1021/acs.jpcc.2c07099

Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties

Abed Mohamadzade, Artur Nenov, Marco Garavelli, Irene Conti and Susanne Ullrich

J. Am. Chem. Soc., 2023, 145, 11945
DOI: 10.1021/jacs.2c12061

Reverse Intersystem Crossing in Rhodamines by Near-Infrared Laser Excitation

Christel M. Marian, Mihajlo Etinski and Vidisha Rai-Constapel

J. Phys. Chem. A, 2014, 118, 6985
DOI: 10.1021/jp506904v

Finding Design Principles of OLED Emitters through Theoretical Investigations of Zn(II) Carbene Complexes

Nora Lüdtke, Andreas Steffen and Christel M. Marian

Inorg. Chem., 2022, 61, 20896
DOI: 10.1021/acs.inorgchem.2c03301

Unraveling the Role of Triplet–Triplet Annihilation and Photodegradation in Difluoroboron‐Based Organic Laser Gain Materials

Suman Kuila, Hector Miranda‐Salinas, Chunyong Li, Natalie E. Pridmore, Martin R. Bryce, Christel M. Marian and Andrew P. Monkman

Angew Chem Int Ed, 2025
DOI: 10.1002/anie.202509535

Modulation of Intersystem Crossing by Chemical Composition and Solvent Effects: Benzophenone, Anthrone and Fluorenone

Simon Metz and Christel M. Marian

ChemPhotoChem, 2022, 6
DOI: 10.1002/cptc.202200098

Rotationally Assisted Spin-State Inversion in Carbene–Metal–Amides Is an Artifact

Jelena Föller and Christel M. Marian

J. Phys. Chem. Lett., 2017, 8, 5643
DOI: 10.1021/acs.jpclett.7b02701

On the photophysics of four heteroleptic iridium(III) phenylpyridyl complexes investigated by relativistic multi-configuration methods

Adrian Heil, Kathleen Gollnisch, Martin Kleinschmidt and Christel M. Marian

Molecular Physics, 2015, 1
DOI: 10.1080/00268976.2015.1076902

Revisiting Ligand‐to‐Ligand Charge Transfer Phosphorescence Emission from Zinc(II) Diimine Bis‐Thiolate Complexes: It is Actually Thermally Activated Delayed Fluorescence

Nora Lüdtke, Julia Kuhnt, Tabea Heil, Andreas Steffen and Christel M. Marian

ChemPhotoChem, 2023, 7
DOI: 10.1002/cptc.202200142

Understanding and Controlling Intersystem Crossing in Molecules

Christel M. Marian

Annu. Rev. Phys. Chem., 2021, 72, 617
DOI: 10.1146/annurev-physchem-061020-053433

Photocatalytic Mechanism of Azidoarylation of Alkenes by a Cu(I) Complex: Open-Shell Singlet Is Preferred over Triplet

Jia-Jia Ma, Dong-Yi Xiao, Xin-Xin Liu, Ling-Ya Peng, Qiu Fang, Wei-Hai Fang and Ganglong Cui

ACS Catal., 2025, 15, 13645
DOI: 10.1021/acscatal.5c02258

Failure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ2 Values

J. Dominik Spiegel, Simone Fulle, Martin Kleinschmidt, Holger Gohlke and Christel M. Marian

J. Phys. Chem. B, 2016, 120, 8845
DOI: 10.1021/acs.jpcb.6b05754

Triplet exciton diffusion in metalorganic phosphorescent host-guest systems from first principles

Xander de Vries, Pascal Friederich, Wolfgang Wenzel, Reinder Coehoorn and Peter A. Bobbert

Phys. Rev. B, 2019, 99
DOI: 10.1103/PhysRevB.99.205201