Cross-over from pyrene to acene optical and electronic properties: a theoretical investigation of a series of pyrene derivatives fused with N-, S, and O-containing heterocycles

Hachem Araji, Maria Nakhoul, Elio Challita, Nour Barmo and Brigitte Wex

Phys. Chem. Chem. Phys., 2024, 26, 18466
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Tautomer aspects in the excited-state dynamics in 2-thiocytosine: intersystem crossing in the absence of the thiocarbonyl group

Bijay Duwal, Isabel Eder, Leticia González, Sebastian Mai and Susanne Ullrich

Chem. Sci., 2025, 16, 15015
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Low-lying excited states of linear all-trans polyenes: the σ–π electron correlation and the description of ionic states

Julio C. V. Chagas, Luan G. F. dos Santos, Reed Nieman, Adelia J. A. Aquino, Silmar A. do Monte, Felix Plasser, Péter G. Szalay, Hans Lischka and Francisco B. C. Machado

Phys. Chem. Chem. Phys., 2025, 27, 7916
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(Non-) periodic variation of excited-state properties for coinage metal dimers M2 (M = Cu, Ag, Au, Rg)

Yanzhao Lu, Zhifan Wang, Minggang Guo and Fan Wang

Phys. Chem. Chem. Phys., 2024, 26, 29869
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Unraveling the acid–base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand

Leandro Rezende Franco, Kalil Cristhian Figueiredo Toledo, Tiago Araujo Matias, Paola Andrea Benavides, Henrique Musseli Cezar, C. Moyses Araujo, Kaline Coutinho and Koiti Araki

Phys. Chem. Chem. Phys., 2022, 24, 10222
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Classification of doubly excited molecular electronic states

Mariana T. do Casal, Josene M. Toldo, Mario Barbatti and Felix Plasser

Chem. Sci., 2023, 14, 4012
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Evaluation of charge-transfer rates in fullerene-based donor–acceptor dyads with different density functional approximations

Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis and Miquel Solà

Phys. Chem. Chem. Phys., 2021, 23, 5376
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Classification and quantitative characterisation of the excited states of π-conjugated diradicals

Lujo Matasović, Hugo Bronstein, Richard H. Friend and Felix Plasser

Faraday Discuss., 2024, 254, 107
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The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push–pull chromophores

Patrick Kimber, Pooja Goddard, Iain A. Wright and Felix Plasser

Phys. Chem. Chem. Phys., 2021, 23, 26135
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A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene

Max Pinheiro, Francisco B. C. Machado, Felix Plasser, Adélia J. A. Aquino and Hans Lischka

J. Mater. Chem. C, 2020, 8, 7793
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Multiconfigurational dynamics explain photochemical reactivity and torquoselectivity towards fluorinated polyacetylenes

Jordan M. Cox and Steven A. Lopez

J. Mater. Chem. C, 2020, 8, 10880
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peri-Acenoacene molecules: tuning of the singlet and triplet excitation energies by modifying their radical character

A. Omist, G. Ricci, A. Derradji, A. J. Pérez-Jiménez, E. San-Fabián, Y. Olivier and J. C. Sancho-García

Phys. Chem. Chem. Phys., 2021, 23, 24016
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Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations

Nicola Bogo and Christopher J. Stein

Phys. Chem. Chem. Phys., 2024, 26, 21575
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Ligand impacts on band edge energies and excited state splittings of silicane

Guoying Yao, Ekadashi Pradhan, Zhenyu Yang and Tao Zeng

Phys. Chem. Chem. Phys., 2025, 27, 4845
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Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

Zheng Pei, Junjie Yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, Bin Wang, Christine M. Aikens, Wanzhen Liang and Yihan Shao

Phys. Chem. Chem. Phys., 2020, 22, 26852
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Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers

Pedro A. Sánchez-Murcia, Juan J. Nogueira, Felix Plasser and Leticia González

Chem. Sci., 2020, 11, 7685
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Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution

Leandro Rezende Franco, Kalil Cristhian Figueiredo Toledo, Tiago Araujo Matias, C. Moyses Araujo, Koiti Araki and Kaline Coutinho

Phys. Chem. Chem. Phys., 2023, 25, 24475
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Redox reactions of a pyrazine-bridged RuIII(edta) binuclear complex: spectrochemical, spectroelectrochemical and theoretical studies

Olga Impert, Maciej Witwicki, Urszula K. Komarnicka, Alina Bieńko, Alessandro Niorettini and Debabrata Chatterjee

Phys. Chem. Chem. Phys., 2024, 26, 3981
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Theoretical design of phosphorus-doped perylene derivatives as efficient singlet fission chromophores

Tianyu Li, Lin Xue, Lishuang Ma, Xianyuan Wang, Xiaonan Fan, Boce Cui, Linglong Tang, Wen Yao, Teng Zhang, Li Shen and Heyuan Liu

Phys. Chem. Chem. Phys., 2024, 26, 25848
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Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2

Patrik Zielinski, Joshua A. Black and Andreas Köhn

J. Chem. Theory Comput., 2023, 19, 8671
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Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices

Pavel Pokhilko and Dominika Zgid

The Journal of Chemical Physics, 2021, 155
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A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák, Marcel Nooijen and Péter G. Szalay

J. Chem. Theory Comput., 2020, 16, 4213
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Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets

Maristella Alessio and Anna I. Krylov

J. Chem. Theory Comput., 2021, 17, 4225
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Photophysical properties of functionalized terphenyls and implications to photoredox catalysis

George Baffour Pipim, Mallikarjun Sharada and Anna I. Krylov

Pure and Applied Chemistry, 2025, 97, 1685
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Why Variational Density Functional Theory Is More Accurate Than Time-Dependent Density Functional Theory for Certain “Difficult” Excited States?

Vigneshwaran V., Swrangsar Basumatary, Chitralekha Beypi, Akshay C. P. and Soumen Ghosh

J. Chem. Theory Comput., 2026, 22, 1621
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Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character

Abhilash Patra, George Baffour Pipim, Anna I. Krylov and Shaama Mallikarjun Sharada

J. Chem. Theory Comput., 2024, 20, 2520
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Can TDDFT render the electronic excited states ordering of Azine derivative? A closer investigation with DLPNO-STEOM-CCSD

Kalishankar Bhattacharyya

Chemical Physics Letters, 2021, 779, 138827
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Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

Antonio Prlj, Emanuele Marsili, Lewis Hutton, Daniel Hollas, Darya Shchepanovska, David R. Glowacki, Petr Slavíček and Basile F. E. Curchod

ACS Earth Space Chem., 2022, 6, 207
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Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages

Ahmed Shaalan Alag, Péter G. Szalay and Attila Tajti

J Comput Chem, 2024, 45, 1078
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Evidence for Water Antibonding Orbital Mixing in the Hydrated Electron from Its Oxygen 1s X-ray Absorption Spectrum

Xingpin Li, Xiangyu Jia, Amiel S. P. Paz, Yuquan Cao and William J. Glover

J. Am. Chem. Soc., 2022, 144, 19668
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Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates

Robert Pollice, Pascal Friederich, Cyrille Lavigne, Gabriel dos Passos Gomes and Alán Aspuru-Guzik

Matter, 2021, 4, 1654
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Reconciling TD‐DFT and CASPT2 electronic structure methods for describing the photophysics of DNA

Vishal Kumar Jaiswal, Mario Taddei, Daniel R. Nascimento, Marco Garavelli, Irene Conti and Artur Nenov

Photochem & Photobiology, 2024, 100, 443
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Benchmarking Charge-Transfer Excited States in TADF Emitters: ΔDFT Outperforms TD-DFT for Emission Energies

Thomas Froitzheim, Lukas Kunze, Stefan Grimme, John M. Herbert and Jan-Michael Mewes

J. Phys. Chem. A, 2024, 128, 6324
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Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Sahil Gulania, Eirik F. Kjønstad, John F. Stanton, Henrik Koch and Anna I. Krylov

The Journal of Chemical Physics, 2021, 154
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Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Éric Brémond, Alistar Ottochian, Ángel José Pérez‐Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho‐García and Carlo Adamo

J Comput Chem, 2021, 42, 970
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Does the Traditional Band Picture Correctly Describe the Electronic Structure of n-Doped Conjugated Polymers? A TD-DFT and Natural Transition Orbital Study

Eric C. Wu and Benjamin J. Schwartz

J. Chem. Theory Comput., 2024, 20, 10059
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Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order

Marvin Hoffmann and Andreas Dreuw

J Comput Chem, 2021, 42, 793
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, Adrian L. Dempwolff, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jörg Kussmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik D. Nanda, Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J. Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A. Bernard, Eric J. Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E. González-Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W. D. Hanson-Heine, Phillip H. P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C. Holden, Shannon Houck, Xunkun Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kähler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M. Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V. Lawler, Daniel Lefrancois, Susi Lehtola, Run R. Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F. Manzer, Shan-Ping Mao, Aleksandr V. Marenich, Thomas Markovich, Stephen Mason, Simon A. Maurer, Peter F. McLaughlin, Maximilian F. S. J. Menger, Jan-Michael Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Wayne Mullinax, Katherine J. Oosterbaan, Garrette Paran, Alexander C. Paul, Suranjan K. Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, Emil I. Proynov, Ádám Rák, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E. Rask, Adam Rettig, Ryan M. Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M. Sharada, Wojciech Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric J. Sundstrom, Zhen Tao, Jonathan Thirman, Gábor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, Dmitry Zuev, Alán Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B. Bravaya, Bernard R. Brooks, David Casanova, Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, György Cserey, A. Eugene DePrince, Robert A. DiStasio, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, William A. Goddard, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping Hsu, Thomas-C. Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C. William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao, Lyudmila V. Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar, Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee Woodcock, Paul M. Zimmerman, Shirin Faraji, Peter M. W. Gill, Martin Head-Gordon, John M. Herbert and Anna I. Krylov

The Journal of Chemical Physics, 2021, 155
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ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals

James D. Green and Timothy J. H. Hele

The Journal of Chemical Physics, 2024, 160
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Enhancing fluorescence and lowering the optical gap through C P doping of a π-conjugated molecular backbone: A computational-based design approach

Sunandan Sarkar, Pandiselvi Durairaj, John D. Protasiewicz and Barry D. Dunietz

Journal of Photochemistry and Photobiology, 2021, 8, 100089
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Multi‐Tier Electronic Structure Analysis of Sita's Mo and W Complexes Capable of Thermal or Photochemical N2 Splitting

Severine Rupp, Felix Plasser and Vera Krewald

Eur J Inorg Chem, 2020, 2020, 1506
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Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde

Dóra Vörös and Sebastian Mai

J. Phys. Chem. A, 2023, 127, 5872
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Rationalising Exciton Interactions in Aggregates Based on the Transition Density

Joshua Krieger and Felix Plasser

Chemistry A European J, 2025, 31
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Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Qat Diagnostic

Silmar A. do Monte, Rene F. K. Spada, Rodolpho L. R. Alves, Lachlan Belcher, Ron Shepard, Hans Lischka and Felix Plasser

J. Phys. Chem. A, 2023, 127, 9842
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Singlet fission in tetracene: an excited state analysis

Luis Enrique Aguilar Suarez, Maximilian F. S. J. Menger and Shirin Faraji

Molecular Physics, 2020, 118, e1769870
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On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations

Felix Plasser

J Comput Chem, 2025, 46
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Calculation of Core-Excited and Core-Ionized States Using Variational Quantum Deflation Method and Applications to Photocatalyst Modeling

Soichi Shirai, Takahiro Horiba and Hirotoshi Hirai

ACS Omega, 2022, 7, 10840
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Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang

Tirthendu Sen, Yingying Ma, Igor V. Polyakov, Bella L. Grigorenko, Alexander V. Nemukhin and Anna I. Krylov

J. Phys. Chem. B, 2021, 125, 757
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Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition

Patrick Kimber and Felix Plasser

J. Chem. Theory Comput., 2023, 19, 2340
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PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet–Triplet Gaps with Chemical Accuracy from Open-Shell Kohn–Sham Reaction-Field Calculations

Lukas Kunze, Andreas Hansen, Stefan Grimme and Jan-Michael Mewes

J. Phys. Chem. Lett., 2021, 12, 8470
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Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

Subrata Jana and John M. Herbert

J. Chem. Theory Comput., 2023, 19, 4100
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Singlet Fission in Pechmann Dyes: Planar Chromophore Design and Understanding

Aswathy V. Girija, Weixuan Zeng, William K. Myers, Rachel C. Kilbride, Daniel T. W. Toolan, Cheng Zhong, Felix Plasser, Akshay Rao and Hugo Bronstein

J. Am. Chem. Soc., 2024, 146, 18253
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Investigation on X-ray diffraction, IR, UV-visible, fluorescence, thermogravimetric, DFT studies, and molecular docking approach of a new C6H17.16Cl3CuN3O0.58 complex

Wijdene Nbili, Musa Runde, Rawlings A. Timothy, Frédéric Lefebvre, Werner Kamisky, Chérif Ben Nasr and Kamel Kaabi

Journal of Molecular Structure, 2025, 1326, 141049
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A Materials Acceleration Platform for Organic Laser Discovery

Tony C Wu, Andrés Aguilar‐Granda, Kazuhiro Hotta, Sahar Alasvand Yazdani, Robert Pollice, Jenya Vestfrid, Han Hao, Cyrille Lavigne, Martin Seifrid, Nicholas Angello, Fatima Bencheikh, Jason E. Hein, Martin Burke, Chihaya Adachi and Alán Aspuru‐Guzik

Advanced Materials, 2023, 35
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Vibrational Coherences of the Photoinduced Mixed-Valent Creutz–Taube Ion Revealed by Excited State Dynamics

Adam Šrut and Vera Krewald

J. Phys. Chem. A, 2023, 127, 9911
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Solvent Effects on the Singlet–Triplet Couplings in Nitroaromatic Compounds

Óscar Guzmán-Méndez, Mariana M. Reza, Brandon Meza, Jesús Jara-Cortés and Jorge Peón

J. Phys. Chem. B, 2023, 127, 5655
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Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies

Zheng Pei, Qi Ou, Yuezhi Mao, Junjie Yang, Aurélien de la Lande, Felix Plasser, Wanzhen Liang, Zhigang Shuai and Yihan Shao

J. Phys. Chem. Lett., 2021, 12, 2712
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A simple molecular orbital picture of RIXS distilled from many-body damped response theory

Kaushik D. Nanda and Anna I. Krylov

The Journal of Chemical Physics, 2020, 152
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Symmetric Electron Transfer Coordinates are Intrinsic to Bridged Systems: An ab Initio Treatment of the Creutz–Taube Ion

Adam Šrut, Benjamin J. Lear and Vera Krewald

Angew Chem Int Ed, 2024, 63
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The orbital picture of the first dipole hyperpolarizability from many-body response theory

Kaushik D. Nanda and Anna I. Krylov

The Journal of Chemical Physics, 2021, 154
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Photoinduced Long-Distance Charge Transfer in Silicanes: The Stacking Matters

Guoying Yao, Ekadashi Pradhan, Zhenyu Yang and Tao Zeng

Nano Lett., 2025, 25, 1697
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Exploring Dyson’s Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology

Vladimir Pomogaev, Seunghoon Lee, Sason Shaik, Michael Filatov and Cheol Ho Choi

J. Phys. Chem. Lett., 2021, 12, 9963
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Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods

G. Ricci, E. San‐Fabián, Y. Olivier and J. C. Sancho‐García

ChemPhysChem, 2021, 22, 553
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Bonding Character as a Descriptor for Huang–Rhys Factors in Optically Active Defects

Fatimah Habis and Yuanxi Wang

J. Phys. Chem. Lett., 2026, 17, 2559
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Shortcomings of Linear-Response TD-DFT for ESA Oscillator Strength Calculations

Jakub Širůček, Boris Le Guennic, Lorenzo Cupellini and Denis Jacquemin

J. Chem. Theory Comput., 2026, 22, 502
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Spin–Orbit Natural Transition Orbitals and Spin-Forbidden Transitions

Rulin Feng, Xiaojuan Yu and Jochen Autschbach

J. Chem. Theory Comput., 2021, 17, 7531
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Violation of Hund’s rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods

J. C. Sancho-García, E. Brémond, G. Ricci, A. J. Pérez-Jiménez, Y. Olivier and C. Adamo

The Journal of Chemical Physics, 2022, 156
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ΔDFT Predicts Inverted Singlet–Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches

Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme and Jan-Michael Mewes

J. Phys. Chem. Lett., 2024, 15, 8065
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Exact expressions for the height of the interatomic step in the exchange-correlation potential from the derivative discontinuity of the energy

M. J. P. Hodgson

Phys. Rev. A, 2021, 104
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An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Shota Tsuru, Marta L. Vidal, Mátyás Pápai, Anna I. Krylov, Klaus B. Møller and Sonia Coriani

Structural Dynamics, 2021, 8
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Size Isn’t Everything: Geometric Tuning in Polycyclic Aromatic Hydrocarbons and Its Implications for Carbon Nanodots

James M. Scott, Stephen G. Dale, James McBroom, Tim Gould and Qin Li

J. Phys. Chem. A, 2024, 128, 2003
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Exploitation of Baird Aromaticity and Clar’s Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons

Felix Plasser

Chemistry, 2021, 3, 532
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Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities

Leandro R. Franco, Tertius L. Fonseca, Kaline Coutinho and Herbert C. Georg

The Journal of Chemical Physics, 2023, 159
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Symmetric Electron Transfer Coordinates are Intrinsic to Bridged Systems: An ab Initio Treatment of the Creutz–Taube Ion

Adam Šrut, Benjamin J. Lear and Vera Krewald

Angewandte Chemie, 2024, 136
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Verständnis und Optimierung der Singulett‐Triplett‐(S1/T1)‐Energiedifferenzen in planaren organischen Chromophoren

Weixuan Zeng, Cheng Zhong, Hugo Bronstein and Felix Plasser

Angewandte Chemie, 2025, 137
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Excited states of ortho‐nitrobenzaldehyde as a challenging case for single‐ and multi‐reference electronic structure theory

Dóra Vörös and Sebastian Mai

J Comput Chem, 2023, 44, 1381
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Electronic Descriptors for Supervised Spectroscopic Predictions

Carlos Manuel de Armas-Morejón, Luis A. Montero-Cabrera, Angel Rubio and Joaquim Jornet-Somoza

J. Chem. Theory Comput., 2023, 19, 1818
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Photochemistry Driven by Excited‐State Aromaticity Gain or Antiaromaticity Relief

Jiajie Yan, Tomáš Slanina, Joakim Bergman and Henrik Ottosson

Chemistry A European J, 2023, 29
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COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

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