Transient resonant Auger–Meitner spectra of photoexcited thymine

Thomas J. A. Wolf, Alexander C. Paul, Sarai D. Folkestad, Rolf H. Myhre, James P. Cryan, Nora Berrah, Phil H. Bucksbaum, Sonia Coriani, Giacomo Coslovich, Raimund Feifel, Todd J. Martinez, Stefan P. Moeller, Melanie Mucke, Razib Obaid, Oksana Plekan, Richard J. Squibb, Henrik Koch and Markus Gühr

Faraday Discuss., 2021, 228, 555
DOI: 10.1039/D0FD00112K

The excited-state relaxation mechanism of potential UVA-activated phototherapeutic molecules: trajectory surface hopping simulations of both 4-thiothymine and 2,4-dithiothymine

Jun Cao and Dong-chu Chen

Phys. Chem. Chem. Phys., 2020, 22, 10924
DOI: 10.1039/D0CP01450H

The impact of the chalcogen-substitution element and initial spectroscopic state on excited-state relaxation pathways in nucleobase photosensitizers: a combination of static and dynamic studies

Min Xie, Shuang-xiao Ren, Die Hu, Ji-meng Zhong, Jie Luo, Yin Tan, Yan-ping Li, Li-ping Si and Jun Cao

Phys. Chem. Chem. Phys., 2023, 25, 27756
DOI: 10.1039/D3CP03730D

Internal conversion and intersystem crossing dynamics of uracil upon double thionation: a time-resolved photoelectron spectroscopy study in the gas phase

Abed Mohamadzade and Susanne Ullrich

Phys. Chem. Chem. Phys., 2020, 22, 15608
DOI: 10.1039/D0CP02145H

Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil–water clusters

Branislav Milovanović, Jurica Novak, Mihajlo Etinski, Wolfgang Domcke and Nađa Došlić

Phys. Chem. Chem. Phys., 2021, 23, 2594
DOI: 10.1039/D0CP05618A

Behind the scenes of spin-forbidden decay pathways in transition metal complexes

Torsha Moitra, Pijush Karak, Sayantani Chakraborty, Kenneth Ruud and Swapan Chakrabarti

Phys. Chem. Chem. Phys., 2021, 23, 59
DOI: 10.1039/D0CP05108J

Photophysics of uracil: an explicit time-dependent generating function-based method combining both nonadiabatic and spin–orbit coupling effects

Pijush Karak, Torsha Moitra, Kenneth Ruud and Swapan Chakrabarti

Phys. Chem. Chem. Phys., 2023, 25, 8209
DOI: 10.1039/D2CP05955J

Effect of dynamic correlation on the ultrafast relaxation of uracil in the gas phase

Pratip Chakraborty, Yusong Liu, Thomas Weinacht and Spiridoula Matsika

Faraday Discuss., 2021, 228, 266
DOI: 10.1039/D0FD00110D

Incorporating spin–orbit effects into surface hopping dynamics using the diagonal representation: a linear-response time-dependent density functional theory implementation with applications to 2-thiouracil

Jun-Xin Duan, Yun Zhou, Zhi-Zhong Xie, Tao-Lei Sun and Jun Cao

Phys. Chem. Chem. Phys., 2018, 20, 15445
DOI: 10.1039/C8CP01852A

Selenium substitution effects on excited-state properties and photophysics of uracil: a MS-CASPT2 study

Qin Peng, Yun-Hua Zhu, Teng-Shuo Zhang, Xiang-Yang Liu, Wei-Hai Fang and Ganglong Cui

Phys. Chem. Chem. Phys., 2020, 22, 12120
DOI: 10.1039/D0CP01369B

Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases

Danielle Cristina Teles-Ferreira, Ivo HM van Stokkum, Irene Conti, Lucia Ganzer, Cristian Manzoni, Marco Garavelli, Giulio Cerullo, Artur Nenov, Rocío Borrego-Varillas and Ana Maria de Paula

Phys. Chem. Chem. Phys., 2022, 24, 21750
DOI: 10.1039/D2CP02073D

2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies

José A. Sánchez-Rodríguez, Abed Mohamadzade, Sebastian Mai, Brennan Ashwood, Marvin Pollum, Philipp Marquetand, Leticia González, Carlos E. Crespo-Hernández and Susanne Ullrich

Phys. Chem. Chem. Phys., 2017, 19, 19756
DOI: 10.1039/C7CP02258A

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
DOI: 10.1039/D5SC01442E

Investigating the mapping of chromophore excitations onto the electron detachment spectrum: photodissociation spectroscopy of iodide ion–thiouracil clusters

Kelechi O. Uleanya and Caroline E. H. Dessent

Phys. Chem. Chem. Phys., 2021, 23, 1021
DOI: 10.1039/D0CP05920J

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

Role of Inner Molecular Orbitals in High-Harmonic Generation Spectra of Aligned Uracil

Eleonora Luppi and Emanuele Coccia

J. Phys. Chem. A, 2023, 127, 7335
DOI: 10.1021/acs.jpca.3c03990

Direct Observation of the ππ* to nπ* Transition in 2-Thiouracil via Time-Resolved NEXAFS Spectroscopy

Fabiano Lever, David Picconi, Dennis Mayer, Skirmantas Ališauskas, Francesca Calegari, Stefan Düsterer, Raimund Feifel, Marion Kuhlmann, Tommaso Mazza, Jan Metje, Matthew S. Robinson, Richard J. Squibb, Andrea Trabattoni, Matthew Ware, Peter Saalfrank, Thomas J. A. Wolf and Markus Gühr

J. Phys. Chem. Lett., 2025, 16, 4038
DOI: 10.1021/acs.jpclett.5c00544

Ultrafast dynamics of adenine following XUV ionization

Erik P Månsson, Simone Latini, Fabio Covito, Vincent Wanie, Mara Galli, Enrico Perfetto, Gianluca Stefanucci, Umberto De Giovannini, Mattea C Castrovilli, Andrea Trabattoni, Fabio Frassetto, Luca Poletto, Jason B Greenwood, François Légaré, Mauro Nisoli, Angel Rubio and Francesca Calegari

J. Phys. Photonics, 2022, 4, 034003
DOI: 10.1088/2515-7647/ac6ea5

Ultrafast Photo-Ion Probing of the Relaxation Dynamics in 2-Thiouracil

Matthew Scott Robinson, Mario Niebuhr and Markus Gühr

Molecules, 2023, 28, 2354
DOI: 10.3390/molecules28052354

Multireference Approaches for Excited States of Molecules

Hans Lischka, Dana Nachtigallová, Adélia J. A. Aquino, Péter G. Szalay, Felix Plasser, Francisco B. C. Machado and Mario Barbatti

Chem. Rev., 2018, 118, 7293
DOI: 10.1021/acs.chemrev.8b00244

The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping

Sebastian Mai, Martin Richter, Philipp Marquetand and Leticia González

Chemical Physics, 2017, 482, 9
DOI: 10.1016/j.chemphys.2016.10.003

Excited State Dynamics of 6-Thioguanine

Faady M. Siouri, Samuel Boldissar, Jacob A. Berenbeim and Mattanjah S. de Vries

J. Phys. Chem. A, 2017, 121, 5257
DOI: 10.1021/acs.jpca.7b03036

Time Resolved Photoelectron Spectroscopy as a Test of Electronic Structure and Nonadiabatic Dynamics

Pratip Chakraborty, Yusong Liu, Samuel McClung, Thomas Weinacht and Spiridoula Matsika

J. Phys. Chem. Lett., 2021, 12, 5099
DOI: 10.1021/acs.jpclett.1c00926

Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil

Sebastian Mai, Abed Mohamadzade, Philipp Marquetand, Leticia González and Susanne Ullrich

Molecules, 2018, 23, 2836
DOI: 10.3390/molecules23112836

Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways

Jesper Norell, Michael Odelius and Morgane Vacher

Structural Dynamics, 2020, 7
DOI: 10.1063/1.5143228

Spin Properties and Electronic Structure in Organic Ternary Crystals

Zhiyan Chen and Wei Qin

J. Phys. Chem. C, 2020, 124, 15634
DOI: 10.1021/acs.jpcc.0c04953

Experimental and theoretical gas-phase absorption spectra of thionated uracils

Dennis Mayer, David Picconi, Matthew S. Robinson and Markus Gühr

Chemical Physics, 2022, 558, 111500
DOI: 10.1016/j.chemphys.2022.111500

Comparative Study of Uracil Excited-State Photophysics in Water and Acetonitrile via RMS-CASPT2-Driven Quantum-Classical Trajectories

Meseret Simachew Bezabih, Danil S. Kaliakin, Alejandro Blanco-González, Leonardo Barneschi, Alexander N. Tarnovsky and Massimo Olivucci

J. Phys. Chem. B, 2023, 127, 10871
DOI: 10.1021/acs.jpcb.3c06433

X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase

Dennis Mayer, Max Handrich, David Picconi, Fabiano Lever, Lisa Mehner, Marta L. Murillo-Sanchez, Constantin Walz, Evgenii Titov, John Bozek, Peter Saalfrank and Markus Gühr

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0226983

Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position

Abed Mohamadzade, Shuming Bai, Mario Barbatti and Susanne Ullrich

Chemical Physics, 2018, 515, 572
DOI: 10.1016/j.chemphys.2018.08.011

Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT

Woojin Park, Alireza Lashkaripour, Konstantin Komarov, Seunghoon Lee, Miquel Huix-Rotllant and Cheol Ho Choi

J. Chem. Theory Comput., 2024, 20, 5679
DOI: 10.1021/acs.jctc.4c00640

Photochemical and Photodynamical Properties of Sulfur‐Substituted Nucleic Acid Bases,

Brennan Ashwood, Marvin Pollum and Carlos E. Crespo‐Hernández

Photochem & Photobiology, 2019, 95, 33
DOI: 10.1111/php.12975

New Insights into the State Trapping of UV-Excited Thymine

Ljiljana Stojanović, Shuming Bai, Jayashree Nagesh, Artur Izmaylov, Rachel Crespo-Otero, Hans Lischka and Mario Barbatti

Molecules, 2016, 21, 1603
DOI: 10.3390/molecules21111603

Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine

Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, Michael Filatov and Cheol Ho Choi

J. Phys. Chem. Lett., 2021, 12, 4339
DOI: 10.1021/acs.jpclett.1c00712

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
DOI: 10.1111/php.13922

Observation of Enhanced Dissociative Photochemistry in the Non-Native Nucleobase 2-Thiouracil

Kelechi O. Uleanya, Rosaria Cercola, Maria Nikolova, Edward Matthews, Natalie G. K. Wong and Caroline E. H. Dessent

Molecules, 2020, 25, 3157
DOI: 10.3390/molecules25143157

The Effect of Methylation on the Triplet-State Dynamics of 2-Thiouracil: Time-Resolved Photoelectron Spectroscopy of 2-Thiothymine

Susanne Ullrich, Yingqi Qu, Abed Mohamadzade and Sarita Shrestha

J. Phys. Chem. A, 2022, 126, 8211
DOI: 10.1021/acs.jpca.2c06051

Excited-state dynamics of m-dichlorobezene in ultrashort laser pulses

Shen Huan, Hu Chun-Long and Deng Xu-Lan

Acta Phys. Sin., 2017, 66, 157801
DOI: 10.7498/aps.66.157801

Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex

Ye-Guang Fang, Danillo Valverde, Sebastian Mai, Sylvio Canuto, Antonio Carlos Borin, Ganglong Cui and Leticia González

J. Phys. Chem. B, 2021, 125, 1778
DOI: 10.1021/acs.jpcb.0c10855

Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT

Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferré, Seunghoon Lee and Cheol Ho Choi

J. Chem. Theory Comput., 2023, 19, 147
DOI: 10.1021/acs.jctc.2c01010

Ultrafast Electronic Relaxation in 6-Methyluracil and 5-Fluorouracil in Isolated and Aqueous Conditions: Substituent and Solvent Effects

Natsumi Orimo, Yo-ichi Yamamoto, Shutaro Karashima, Alexie Boyer and Toshinori Suzuki

J. Phys. Chem. Lett., 2023, 14, 2758
DOI: 10.1021/acs.jpclett.3c00195

Ultraviolet relaxation dynamics in uracil: Time-resolved photoion yield studies using a laser-based thermal desorption source

Omair Ghafur, Stuart W. Crane, Michal Ryszka, Jana Bockova, Andre Rebelo, Lisa Saalbach, Simone De Camillis, Jason B. Greenwood, Samuel Eden and Dave Townsend

The Journal of Chemical Physics, 2018, 149
DOI: 10.1063/1.5034419

Time-resolved photoelectron spectroscopy of iodide–4-thiouracil cluster: The ππ* state as a doorway for electron attachment

Megan Asplund, Masafumi Koga, Ying Jung Wu and Daniel M. Neumark

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0187557

Dissociative Photoionization of 2-Thiouracil and 4-Thiouracil: A Molecular Dynamics Study

Bonasree Roy, Evgenii Titov, Matthew S. Robinson, Markus Gühr and Peter Saalfrank

J. Phys. Chem. A, 2025
DOI: 10.1021/acs.jpca.5c03342

Photochemical pathways in nucleobases measured with an X-ray FEL

Thomas J. A. Wolf and Markus Gühr

Phil. Trans. R. Soc. A., 2019, 377, 20170473
DOI: 10.1098/rsta.2017.0473

Intersystem crossing dynamics in thionated uracils studied by time-resolved photoelectron spectroscopy: The effect of substituent position

Susanne Ullrich, Abed Mohamadzade, G. Cerullo, J. Ogilvie, F. Kärtner, M. Khalil and R. Li

EPJ Web Conf., 2019, 205, 09010
DOI: 10.1051/epjconf/201920509010

Time‐resolved x‐ray spectroscopy of nucleobases and their thionated analogs

Dennis Mayer, Fabiano Lever and Markus Gühr

Photochem & Photobiology, 2024, 100, 275
DOI: 10.1111/php.13903

State-Dependent Fragmentation of Protonated Uracil and Uridine

Martin Pitzer, Christian Ozga, Catmarna Küstner-Wetekam, Philipp Reiß, André Knie, Arno Ehresmann, Till Jahnke, Alexandre Giuliani and Laurent Nahon

J. Phys. Chem. A, 2019, 123, 3551
DOI: 10.1021/acs.jpca.9b01822

Triplet vs πσ* state mediated N–H dissociation of aniline

Wan Ru Jhang, Hsin Ying Lai, Yen-Cheng Lin, Chin Lee, Shih-Huang Lee, Yin-Yu Lee, Chi-Kung Ni and Chien-Ming Tseng

The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5121350

The origin of efficient triplet state population in sulfur-substituted nucleobases

Sebastian Mai, Marvin Pollum, Lara Martínez-Fernández, Nicholas Dunn, Philipp Marquetand, Inés Corral, Carlos E. Crespo-Hernández and Leticia González

Nat Commun, 2016, 7
DOI: 10.1038/ncomms13077

Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable

Sebastian Mai, Anna-Patricia Wolf and Leticia González

J. Chem. Theory Comput., 2019, 15, 3730
DOI: 10.1021/acs.jctc.9b00208

Excited state dynamics of protonated keto uracil: intersystem crossing pathways in competition

Jordan Dezalay, Michel Broquier, Satchin Soorkia and Gilles Grégoire

Eur. Phys. J. D, 2021, 75
DOI: 10.1140/epjd/s10053-020-00017-z

The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster

Hans Lischka, Mario Barbatti, Farhan Siddique, Anita Das and Adelia J.A. Aquino

Chemical Physics, 2018, 515, 472
DOI: 10.1016/j.chemphys.2018.07.050

A Plausible Mechanism of Uracil Photohydration Involves an Unusual Intermediate

Woojin Park, Michael Filatov (Gulak), Saima Sadiq, Igor Gerasimov, Seunghoon Lee, Taiha Joo and Cheol Ho Choi

J. Phys. Chem. Lett., 2022, 13, 7072
DOI: 10.1021/acs.jpclett.2c01694

Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy

Thomas J. A. Wolf, Robert M. Parrish, Rolf H. Myhre, Todd J. Martínez, Henrik Koch and Markus Gühr

J. Phys. Chem. A, 2019, 123, 6897
DOI: 10.1021/acs.jpca.9b05573

Observation of the Sub-100 Femtosecond Population of a Dark State in a Thiobase Mediating Intersystem Crossing

Rocío Borrego-Varillas, Danielle C. Teles-Ferreira, Artur Nenov, Irene Conti, Lucia Ganzer, Cristian Manzoni, Marco Garavelli, Ana Maria de Paula and Giulio Cerullo

J. Am. Chem. Soc., 2018, 140, 16087
DOI: 10.1021/jacs.8b07057

Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics–Molecular Mechanics Studies

Ondřej Tichý, Marek Pederzoli, Jiří Pittner and Jaroslav V. Burda

J. Chem. Theory Comput., 2023, 19, 1976
DOI: 10.1021/acs.jctc.2c01262

Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture

Sebastian Mai, Philipp Marquetand and Leticia González

J. Phys. Chem. Lett., 2016, 7, 1978
DOI: 10.1021/acs.jpclett.6b00616

Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method

Sebastian Mai, Felix Plasser, Mathias Pabst, Frank Neese, Andreas Köhn and Leticia González

The Journal of Chemical Physics, 2017, 147
DOI: 10.1063/1.4999687

Stimulated x-ray Raman scattering for selective preparation of dark states bypassing optical selection rules

Francesco Montorsi, Shaul Mukamel, Filippo Tamassia, Marco Garavelli, Francesco Segatta and Artur Nenov

Phys. Rev. A, 2025, 111
DOI: 10.1103/2lfz-pqzt

Formation of Long-Lived Dark States during Electronic Relaxation of Pyrimidine Nucleobases Studied Using Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy

Yuta Miura, Yo-ichi Yamamoto, Shutaro Karashima, Natsumi Orimo, Ayano Hara, Kanae Fukuoka, Tatsuya Ishiyama and Toshinori Suzuki

J. Am. Chem. Soc., 2023, 145, 3369
DOI: 10.1021/jacs.2c09803

Formation of Ground-State Intermediate during Electronic Relaxation of Pyrimidine Nucleobases

Yuki Obara, Srijon Ghosh, Alexander Humeniuk, Shota Kamibashira, Shunsuke Adachi and Toshinori Suzuki

J. Am. Chem. Soc., 2025, 147, 15077
DOI: 10.1021/jacs.4c17415

Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy

D. Mayer, F. Lever, D. Picconi, J. Metje, S. Alisauskas, F. Calegari, S. Düsterer, C. Ehlert, R. Feifel, M. Niebuhr, B. Manschwetus, M. Kuhlmann, T. Mazza, M. S. Robinson, R. J. Squibb, A. Trabattoni, M. Wallner, P. Saalfrank, T. J. A. Wolf and M. Gühr

Nat Commun, 2022, 13
DOI: 10.1038/s41467-021-27908-y

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory

Woojin Park, Konstantin Komarov, Seunghoon Lee and Cheol Ho Choi

J. Phys. Chem. Lett., 2023, 14, 8896
DOI: 10.1021/acs.jpclett.3c02296

Triplet Decay Dynamics in Sulfur-Substituted Thymine: How Position of Substitution Matters

Meghna A. Manae and Anirban Hazra

J. Phys. Chem. A, 2019, 123, 10862
DOI: 10.1021/acs.jpca.9b08214

Doubly Tuned Exchange–Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

Konstantin Komarov, Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant and Cheol Ho Choi

J. Chem. Theory Comput., 2023, 19, 7671
DOI: 10.1021/acs.jctc.3c00884

Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level

Artur Nenov, Irene Conti, Rocio Borrego-Varillas, Giulio Cerullo and Marco Garavelli

Chemical Physics, 2018, 515, 643
DOI: 10.1016/j.chemphys.2018.07.025

Challenges in Simulating Light-Induced Processes in DNA

Philipp Marquetand, Juan Nogueira, Sebastian Mai, Felix Plasser and Leticia González

Molecules, 2016, 22, 49
DOI: 10.3390/molecules22010049

Estimation of electron absorption spectra and lifetime of the two lowest singlet excited states of pyrimidine nucleobases and their derivatives

Ondřej Tichý and Jaroslav V. Burda

Journal of Molecular Structure, 2022, 1250, 131863
DOI: 10.1016/j.molstruc.2021.131863

Photophysics and Photochemistry of Canonical Nucleobases’ Thioanalogs: From Quantum Mechanical Studies to Time Resolved Experiments

Serra Arslancan, Lara Martínez-Fernández and Inés Corral

Molecules, 2017, 22, 998
DOI: 10.3390/molecules22060998