Varun Makhija, Andrey E. Boguslavskiy, Ruaridh Forbes, Kevin Veyrinas, Iain Wilkinson, Rune Lausten, Michael S. Schuurman, Edward R. Grant and Albert Stolow

Faraday Discuss., 2021, 228, 191
DOI: 10.1039/D0FD00128G

The excited state antiaromatic benzene ring: a molecular Mr Hyde?

Raffaello Papadakis and Henrik Ottosson

Chem. Soc. Rev., 2015, 44, 6472
DOI: 10.1039/C5CS00057B

Coherent phase control of internal conversion in pyrazine

Robert J. Gordon, Zhan Hu, Tamar Seideman, Sima Singha, Maxim Sukharev and Youbo Zhao

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4916642

Photophysics and Photochemistry of a DNA–Protein Cross-Linking Model: A Synergistic Approach Combining Experiments and Theory

Marco Micciarelli, Mohammadhassan Valadan, Bartolomeo Della Ventura, Giovanni Di Fabio, Lorenzo De Napoli, Sara Bonella, Ursula Röthlisberger, Ivano Tavernelli, Carlo Altucci and Raffaele Velotta

J. Phys. Chem. B, 2014, 118, 4983
DOI: 10.1021/jp4115018

A Local Diabatisation Method for Two-State Adiabatic Conical Intersections

Eva Vandaele, Momir Mališ and Sandra Luber

J. Chem. Theory Comput., 2024, 20, 856
DOI: 10.1021/acs.jctc.3c01008

Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics

Ēriks Klētnieks, Yannick Calvino Alonso and Jiří J. L. Vaníček

J. Phys. Chem. A, 2023, 127, 8117
DOI: 10.1021/acs.jpca.3c04607

Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles

Wilmer Arbelo-González, Rachel Crespo-Otero and Mario Barbatti

J. Chem. Theory Comput., 2016, 12, 5037
DOI: 10.1021/acs.jctc.6b00704

Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations

Alexander Humeniuk, Matthias Wohlgemuth, Toshinori Suzuki and Roland Mitrić

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4820238

Nonadiabatic Dynamics May Be Probed through Electronic Coherence in Time-Resolved Photoelectron Spectroscopy

Kochise Bennett, Markus Kowalewski and Shaul Mukamel

J. Chem. Theory Comput., 2016, 12, 740
DOI: 10.1021/acs.jctc.5b00824

Stochastic Liouville equations for femtosecond stimulated Raman spectroscopy

Bijay Kumar Agarwalla, Hideo Ando, Konstantin E. Dorfman and Shaul Mukamel

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4905139

Computation of Molecular Ionization Energies Using an Ensemble Density Functional Theory Method

Michael Filatov, Seunghoon Lee and Cheol Ho Choi

J. Chem. Theory Comput., 2020, 16, 4489
DOI: 10.1021/acs.jctc.0c00218

Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

Jae Woo Park, Rachael Al-Saadon, Matthew K. MacLeod, Toru Shiozaki and Bess Vlaisavljevich

Chem. Rev., 2020, 120, 5878
DOI: 10.1021/acs.chemrev.9b00496

On-the-fly simulation of time-resolved fluorescence spectra and anisotropy

Chao Xu, Congru Lin, Jiawei Peng, Juanjuan Zhang, Shichen Lin, Feng Long Gu, Maxim F. Gelin and Zhenggang Lan

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0201204

Effects of Methyl Substitution on the Ultrafast Internal Conversion of Benzene

Kazuki Maeda, Alexie Boyer, Shutaro Karashima, Alexander Humeniuk and Toshinori Suzuki

J. Phys. Chem. Lett., 2024, 15, 11760
DOI: 10.1021/acs.jpclett.4c02859

On the use of reduced active space in CASSCF calculations

Martial Boggio-Pasqua and Gerrit Groenhof

Computational and Theoretical Chemistry, 2014, 1040-1041, 6
DOI: 10.1016/j.comptc.2014.03.017

Understanding THz and IR Signals beneath Time-Resolved Fluorescence from Excited-State Ab Initio Dynamics

Alessio Petrone, Greta Donati, Pasquale Caruso and Nadia Rega

J. Am. Chem. Soc., 2014, 136, 14866
DOI: 10.1021/ja507518k

A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene

Lluís Blancafort and Michael A. Robb

J. Chem. Theory Comput., 2012, 8, 4922
DOI: 10.1021/ct300625u

Intermolecular-Type Conical Intersections in Benzene Dimer

Attila Bende and Alex-Adrian Farcaş

IJMS, 2023, 24, 2906
DOI: 10.3390/ijms24032906

Signatures of conical intersections in two-dimensional electronic spectra

Jindřich Krčmář, Maxim F Gelin, Dassia Egorova and Wolfgang Domcke

J. Phys. B: At. Mol. Opt. Phys., 2014, 47, 124019
DOI: 10.1088/0953-4075/47/12/124019

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Rachel Crespo-Otero and Mario Barbatti

Chem. Rev., 2018, 118, 7026
DOI: 10.1021/acs.chemrev.7b00577

Ab InitioLinear and Pump–Probe Spectroscopy of Excitons in Molecular Crystals

Alan M. Lewis and Timothy C. Berkelbach

J. Phys. Chem. Lett., 2020, 11, 2241
DOI: 10.1021/acs.jpclett.0c00031

Simulation of Negative Ion Photoelectron Spectroscopy Using a Nuclear Ensemble Approach: Implications from a Nuclear Vibration Effect

Zhubin Hu, Zhenrong Sun and Haitao Sun

J. Phys. Chem. A, 2021, 125, 6621
DOI: 10.1021/acs.jpca.1c04246

Effect of conical intersection of benzene on non-adiabatic dynamics

Duo-Duo Li and Song Zhang

Chinese Phys. B, 2022, 31, 083103
DOI: 10.1088/1674-1056/ac5607

Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra

Miroslav Šulc, Henar Hernández, Todd J. Martínez and Jiří Vaníček

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4813124

Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories

Maxim F. Gelin, Zhenggang Lan, Nađa Došlić and Wolfgang Domcke

WIREs Comput Mol Sci, 2025, 15
DOI: 10.1002/wcms.70012

Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation

Maxim F. Gelin, Xiang Huang, Weiwei Xie, Lipeng Chen, Nad̵a Došlić and Wolfgang Domcke

J. Chem. Theory Comput., 2021, 17, 2394
DOI: 10.1021/acs.jctc.1c00109

Role of the Perfluoro Effect in the Selective Photochemical Isomerization of Hexafluorobenzene

Jordan M. Cox, Matthew Bain, Michael Kellogg, Stephen E. Bradforth and Steven A. Lopez

J. Am. Chem. Soc., 2021, 143, 7002
DOI: 10.1021/jacs.1c01506

Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory Method

Michael Filatov, Seunghoon Lee, Hiroya Nakata and Cheol-Ho Choi

IJMS, 2021, 22, 4276
DOI: 10.3390/ijms22084276

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
DOI: 10.1021/acs.jpclett.1c02494

Effect of structure and size on the excited states dynamics of CaArn clusters

Jose J. Plata, Marie-Catherine Heitz and Fernand Spiegelman

Eur. Phys. J. D, 2013, 67
DOI: 10.1140/epjd/e2012-30522-5

Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method

Michael Filatov, Seunghoon Lee, Hiroya Nakata and Cheol Ho Choi

J. Phys. Chem. A, 2020, 124, 7795
DOI: 10.1021/acs.jpca.0c06976

Simulating Coherent Multidimensional Spectroscopy of Nonadiabatic Molecular Processes: From the Infrared to the X-ray Regime

Markus Kowalewski, Benjamin P. Fingerhut, Konstantin E. Dorfman, Kochise Bennett and Shaul Mukamel

Chem. Rev., 2017, 117, 12165
DOI: 10.1021/acs.chemrev.7b00081

Investigation on the ultrafast relaxation dynamics of the S1 state of 3,4-difluoroaniline

Jie Wei, Ling Cao, Zhiqiang Li, Yanmei Wang, Bing Jin and Song Zhang

Chemical Physics Letters, 2023, 818, 140432
DOI: 10.1016/j.cplett.2023.140432

Time‐resolved photoelectron spectroscopy via trajectory surface hopping

Pratip Chakraborty and Spiridoula Matsika

WIREs Comput Mol Sci, 2024, 14
DOI: 10.1002/wcms.1715

Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay oftrans-Azomethane

Alexander Gaenko, Albert DeFusco, Sergey A. Varganov, Todd J. Martínez and Mark S. Gordon

J. Phys. Chem. A, 2014, 118, 10902
DOI: 10.1021/jp508242j

Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics

Tomislav Begušić and Jiří Vaníček

J. Phys. Chem. Lett., 2021, 12, 2997
DOI: 10.1021/acs.jpclett.1c00123

Ab Initio Nonadiabatic Quantum Molecular Dynamics

Basile F. E. Curchod and Todd J. Martínez

Chem. Rev., 2018, 118, 3305
DOI: 10.1021/acs.chemrev.7b00423

Substituent effects on dynamics at conical intersections: Allene and methyl allenes

Simon P. Neville, Yanmei Wang, Andrey E. Boguslavskiy, Albert Stolow and Michael S. Schuurman

The Journal of Chemical Physics, 2016, 144
DOI: 10.1063/1.4938561

A Nonadiabatic Excited State Molecular Mechanics/Extended Hückel Ehrenfest Method

Robson da Silva Oliboni, Graziele Bortolini, Alberto Torres and Luis G. C. Rego

J. Phys. Chem. C, 2016, 120, 27688
DOI: 10.1021/acs.jpcc.6b09606

Theoretical analyses of the time-resolved nuclear dynamics of the transition state for the 1,3,5,7-cyclooctatetraene unimolecular reaction

Chihiro Tokizaki, Takahiko Yoshida and Toshiyuki Takayanagi

Computational and Theoretical Chemistry, 2017, 1112, 20
DOI: 10.1016/j.comptc.2017.04.010

Simulation of femtosecond two-dimensional electronic spectra of conical intersections

Jindřich Krčmář, Maxim F. Gelin and Wolfgang Domcke

The Journal of Chemical Physics, 2015, 143
DOI: 10.1063/1.4928685

Dependence of Nonadiabatic Couplings with Kohn–Sham Orbitals on the Choice of Density Functional: Pure vs Hybrid

Yuhan Lin and Alexey V. Akimov

J. Phys. Chem. A, 2016, 120, 9028
DOI: 10.1021/acs.jpca.6b09660

Time Resolved Photoelectron Spectroscopy of Thioflavin T Photoisomerization: A Simulation Study

Hao Ren, Benjamin P. Fingerhut and Shaul Mukamel

J. Phys. Chem. A, 2013, 117, 6096
DOI: 10.1021/jp400044t

Combined Surface-Hopping, Dyson Orbital, and B-Spline Approach for the Computation of Time-Resolved Photoelectron Spectroscopy Signals: The Internal Conversion in Pyrazine

Tomislav Piteša, Marin Sapunar, Aurora Ponzi, Maxim F. Gelin, Nađa Došlić, Wolfgang Domcke and Piero Decleva

J. Chem. Theory Comput., 2021, 17, 5098
DOI: 10.1021/acs.jctc.1c00396

Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes

Tomáš Slanina, Rabia Ayub, Josene Toldo, Johan Sundell, Wangchuk Rabten, Marco Nicaso, Igor Alabugin, Ignacio Fdez. Galván, Arvind K. Gupta, Roland Lindh, Andreas Orthaber, Richard J. Lewis, Gunnar Grönberg, Joakim Bergman and Henrik Ottosson

J. Am. Chem. Soc., 2020, 142, 10942
DOI: 10.1021/jacs.9b13769