Real-time capture of nuclear motions influencing photoinduced electron transfer

Pyosang Kim, Subhangi Roy, Andrew J. S. Valentine, Xiaolin Liu, Sarah Kromer, Tae Wu Kim, Xiaosong Li, Felix N. Castellano and Lin X. Chen

Chem. Sci., 2024, 15, 14766
DOI: 10.1039/D4SC01876A

Picosecond quantum-classical dynamics reveals that the coexistence of light-induced microbial and animal chromophore rotary motion modulates the isomerization quantum yield of heliorhodopsin

Riccardo Palombo, Leonardo Barneschi, Laura Pedraza-González, Xuchun Yang and Massimo Olivucci

Phys. Chem. Chem. Phys., 2024, 26, 10343
DOI: 10.1039/D4CP00193A

Tracking the conical intersection dynamics for the photoinduced Jahn–Teller switch of a Mn(iii) complex

Ryan Phelps, Eleftheria Agapaki, Euan K. Brechin and J. Olof Johansson

Chem. Sci., 2024, 15, 11956
DOI: 10.1039/D4SC00145A

Multi-stimuli responsive smart materials: cyanine amphiphile self-assembly for photochromic and pH-switching applications

Tzu-Yu Tseng, Yao-Chun Yeh, Wei Hsing, Lien-Chen Fu and Mei-Yu Yeh

Mater. Chem. Front., 2025, 9, 828
DOI: 10.1039/D4QM00931B

A visible-light-driven molecular motor based on barbituric acid

Kim Kuntze, Daisy R. S. Pooler, Mariangela Di Donato, Michiel F. Hilbers, Pieter van der Meulen, Wybren Jan Buma, Arri Priimagi, Ben L. Feringa and Stefano Crespi

Chem. Sci., 2023, 14, 8458
DOI: 10.1039/D3SC03090C

Periodic burst-like photochemical bond splitting in metal carbonyls and cyclohexadiene

Werner Fuß

Phys. Chem. Chem. Phys., 2025, 27, 23534
DOI: 10.1039/D5CP02773J

Photochemistry of 2-aminooxazole: a matrix-isolation and computational study of a putative key prebiotic molecule

Cláudio M. Nunes, Luís P. Viegas, Anuj Tripathi, Sofia Braz and Rui Fausto

Phys. Chem. Chem. Phys., 2025, 27, 20326
DOI: 10.1039/D5CP02936H

Photo-responsive chemical systems enabling multiscale structural ordering

Jianshuo Cheng, Mouwei Liu and Liangliang Zhu

Chem. Soc. Rev., 2026, 55, 3788
DOI: 10.1039/D5CS00843C

Tuning the Photoisomerization Mechanism of Oxindole Switches with Electron-Donating Substituents

Matthew Mgbukwu, Xingjie Fu, Roman Yu. Peshkov, Daniel Doellerer, Camilo Granados Buitrago, Ben L. Feringa, Stefan Haacke, Stefano Crespi and Jérémie Léonard

J. Phys. Chem. B, 2025, 129, 3839
DOI: 10.1021/acs.jpcb.4c06856

Serial Femtosecond Crystallography Reveals that Photoactivation in a Fluorescent Protein Proceeds via the Hula Twist Mechanism

Alisia Fadini, Christopher D.M. Hutchison, Dmitry Morozov, Jeffrey Chang, Karim Maghlaoui, Samuel Perrett, Fangjia Luo, Jeslyn C.X. Kho, Matthew G. Romei, R. Marc L. Morgan, Christian M. Orr, Violeta Cordon-Preciado, Takaaki Fujiwara, Nipawan Nuemket, Takehiko Tosha, Rie Tanaka, Shigeki Owada, Kensuke Tono, So Iwata, Steven G. Boxer, Gerrit Groenhof, Eriko Nango and Jasper J. van Thor

J. Am. Chem. Soc., 2023, 145, 15796
DOI: 10.1021/jacs.3c02313

Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy

Jack Dalton, Josene M. Toldo, Florent Allais, Mario Barbatti and Vasilios G. Stavros

J. Phys. Chem. Lett., 2023, 14, 8771
DOI: 10.1021/acs.jpclett.3c02134

Machine learning accelerated photodynamics simulations

Jingbai Li and Steven A. Lopez

Chemical Physics Reviews, 2023, 4
DOI: 10.1063/5.0159247

Vibronically Coherent Exciton Trapping in Monolayer WS2

Yorrick Boeije, Anh Tuan Hoang, Juhwan Lim, Samuel D. Stranks, Manish Chhowalla, Eric Pop, Andrew J. Mannix and Akshay Rao

ACS Nano, 2025, 19, 26942
DOI: 10.1021/acsnano.5c08533

Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization

Ignacio Fdez. Galván and Roland Lindh

J. Chem. Theory Comput., 2023, 19, 3418
DOI: 10.1021/acs.jctc.3c00389

Application of molecular dynamic simulations in modeling the excited state behavior of confined molecules

Dipendra Khadka, Vindi M. Jayasinghe-Arachchige, Rajeev Prabhakar and Vaidhyanathan Ramamurthy

Photochem Photobiol Sci, 2023, 22, 2781
DOI: 10.1007/s43630-023-00486-2

Study of Photoselectivity in Linear Conjugated Chromophores Using the XMS-CASPT2 Method

Saumik Sen and Xavier Deupi

ACS Phys. Chem Au, 2024, 4, 736
DOI: 10.1021/acsphyschemau.4c00065

The review on photoactive C(2–7)N(1–9) carbon nitrides for the photocatalytic applications

S. Shaabani, K. Dashtian, N. Koukabi, E. Kolvari, S. Taghipour, S. Hajati, S. Shahbazi, G. Yasin, Z. Yin and M. Rahimi-Nasrabadi

Applied Physics Reviews, 2026, 13
DOI: 10.1063/5.0296713

Meta‐Ortho Effect on the Excited State Pathways of Chloroanilines

Cristina Nitu, Jacob Jan van der Wal, Nidhi Kaul, Jorn D. Steen, Leif Hammarström, Maurizio Fagnoni and Stefano Crespi

Eur J Org Chem, 2024, 27
DOI: 10.1002/ejoc.202300461

Quantum Dynamics Predicts Coherent Oscillations in the Early Times of a Biological Photoisomerization

Mohammad Aarabi, Emanuele Marsili, Massimo Olivucci, David Lauvergnat, Federica Agostini, Marco Garavelli and Fabrizio Santoro

J. Phys. Chem. Lett., 2025, 16, 8486
DOI: 10.1021/acs.jpclett.5c01957

Tutorial on Energy Transfer Mechanisms and Computational Methods in X-ray Photodynamic Therapy with Metal Nanoclusters

Maxim Laborenz, Sami Malola and Hannu Häkkinen

ACS Phys. Chem Au, 2026, 6, 246
DOI: 10.1021/acsphyschemau.5c00095

Landau–Zener transitions with spin flipping in chiral structures

Bo-Chen Zhou, Ran-Bo Yang, Chun-Yu Cai, Yue-Wen Wang, Zhi-Qing Li and Zi-Wu Wang

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0262656

Molecular structures in the non-adiabatic relaxaiton processes of excited states of pentafluoropyridine

Duo-Duo Li and Song Zhang

Acta Phys. Sin., 2024, 73, 043101
DOI: 10.7498/aps.73.20231570

Rational Construction of a Pyrimido[2,1‐b] Benzothiazole‐Based Photoswitchable Smart AIE Material: A Theoretical Insight into Fluorescence Switching Mechanism of the Chimeric Dyad

Shan‐Shan Gong, Chuan‐Hui Cao, Chunhong Zheng, Xian‐Zhi Tan, Yan‐Xue Li, Hongliang Liu, Congbin Fan, Shouzhi Pu and Qi Sun

Chemistry A European J, 2025, 31
DOI: 10.1002/chem.202500028

Transient vibrational dynamics unveils the intricate mechanism of ultrafast photorelaxation in a molecular rotor

Raoul Carfora, Alessio Petrone, Federico Coppola and Nadia Rega

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0281651

History and fundamentals of molecular photochromism

David Jago, Emma E. Gaschk, George A. Koutsantonis and Curt Wentrup

Australian Journal of Chemistry, 2023, 76, 635
DOI: 10.1071/CH23115

Complementing Adiabatic and Nonadiabatic Methods To Understand Internal Conversion Dynamics in Porphyrin Derivatives

Pavel S. Rukin, Mariagrazia Fortino, Deborah Prezzi and Carlo Andrea Rozzi

J. Chem. Theory Comput., 2024, 20, 10759
DOI: 10.1021/acs.jctc.4c00698

Tuning Molecular Motors with tert-Butyl and Fluorinated tert-Butyl Groups

Ivan Tambovtsev and Hannes Jónsson

J. Phys. Chem. A, 2026, 130, 96
DOI: 10.1021/acs.jpca.5c06434

Photophysics of Biological and Biomimetic Sunscreen Molecules

Michael Hymas and Vasilios G. Stavros

ChemPhotoChem, 2026, 10
DOI: 10.1002/cptc.70176

Machine learning photodynamics uncover blocked non-radiative mechanisms in aggregation-induced emission

Li Wang, Christian Salguero, Steven A. Lopez and Jingbai Li

Chem, 2024, 10, 2295
DOI: 10.1016/j.chempr.2024.04.017

Excited State Dynamics in Unidirectional Photochemical Molecular Motors

Palas Roy, Andy S. Sardjan, Wesley R. Browne, Ben L. Feringa and Stephen R. Meech

J. Am. Chem. Soc., 2024, 146, 12255
DOI: 10.1021/jacs.4c01019

Signatures of Antisymmetric Vibrations in the Ultrafast Dynamics of Quadrupolar Dyes

Somayeh Souri, Katrin Winte, Daniel C. Lünemann, Daniel Timmer, Teresa Kraus, Elena Mena-Osteritz, Peter Bäuerle, Sergei Tretiak, Christoph Lienau and Antonietta De Sio

J. Phys. Chem. Lett., 2026, 17, 976
DOI: 10.1021/acs.jpclett.5c03526

Spectroscopy and Excited-State Dynamics of Methyl Ferulate in Molecular Beams

Ivan Romanov, Yorrick Boeije, Josene M. Toldo, Marianna T. Do Casal, Mario Barbatti and Wybren Jan Buma

J. Phys. Chem. A, 2025, 129, 36
DOI: 10.1021/acs.jpca.4c05792

Vibrations and the passage through a diabolic point in the anthracene dimer

Alexander K. Lemmens, Nureshan Dias, Harrison G. Tuckman, Eric Neuscamman and Musahid Ahmed

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0273753

Toward a Topological Classification of Nonadiabaticity in Chemical Reactions

Christopher Daggett, Kaijie Yang, Chao-Xing Liu and Lukas Muechler

Chem. Mater., 2024, 36, 3479
DOI: 10.1021/acs.chemmater.3c02667

Population Dynamics of a Photon-Only Molecular Motor Shows That Mode Synchronization and Transient Binding Determine the Rotary Quantum Efficiency

Alejandro Blanco-Gonzalez, Danil Kaliakin, Michael Filatov(Gulak), Marco Paolino, Jeremie Leonard and Massimo Olivucci

J. Chem. Theory Comput., 2025, 21, 7503
DOI: 10.1021/acs.jctc.5c00639

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)

Jack T. Taylor, David J. Tozer and Basile F. E. Curchod

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0176140

Singlet Fission in Diphenylhexatriene Amide Derivatives: Effects of Intermolecular Hydrogen Bonds in Crystals

Yoriko Sonoda, Ryuzi Katoh, Norimitsu Tohnai and Yasuo Norikane

J. Phys. Chem. C, 2024, 128, 8277
DOI: 10.1021/acs.jpcc.4c00484

Exploring Exact-Factorization-Based Trajectories for Low-Energy Dynamics near a Conical Intersection

Lea M. Ibele and Federica Agostini

J. Phys. Chem. A, 2024, 128, 3672
DOI: 10.1021/acs.jpca.4c00555

In-silico predicted mouse melanopsins with blue spectral shifts deliver efficient subcellular signaling

Dhanushan Wijayaratna, Filippo Sacchetta, Laura Pedraza-González, Francesca Fanelli, Tomohiro Sugihara, Mitsumasa Koyanagi, Senuri Piyawardana, Kiran Ghotra, Waruna Thotamune, Akihisa Terakita, Massimo Olivucci and Ajith Karunarathne

Cell Commun Signal, 2024, 22
DOI: 10.1186/s12964-024-01753-0

Deciphering the Novel Photoreactivity of β‐Enaminones

Laura M. Obloy, Lakshmy Kannadi Valloli, Alejandro Blanco Gonzalez, Dipti Garg, Meseret Simachew Bezabih, Massimo Olivucci, Alexander N. Tarnovsky and Jayaraman Sivaguru

Angewandte Chemie, 2026, 138
DOI: 10.1002/ange.202519037

Nondirect-Product Local Diabatic Representation with Smolyak Sparse Grids

Yujuan Xie, Yukun Yang, Xiaotong Zhu, Ahai Chen and Bing Gu

J. Chem. Theory Comput., 2024, 20, 9512
DOI: 10.1021/acs.jctc.4c00673

Deciphering the Novel Photoreactivity of β‐Enaminones

Laura M. Obloy, Lakshmy Kannadi Valloli, Alejandro Blanco Gonzalez, Dipti Garg, Meseret Simachew Bezabih, Massimo Olivucci, Alexander N. Tarnovsky and Jayaraman Sivaguru

Angew Chem Int Ed, 2026, 65
DOI: 10.1002/anie.202519037

Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore

Kaiyi Tong, Eleftherios Mainas and Elisa Pieri

The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0313345

Structure, Dynamics, and Reactivity of Encapsulated Molecules in Restricted Spaces: Arylazoisoxazoles within an Octa Acid Capsule

Amal Sam Sunny, Elliott C. Cleven, Pravesh Kumar, Sugumar Venkataramani, Jamie D. Walls and Vaidhyanathan Ramamurthy

Langmuir, 2024, 40, 17638
DOI: 10.1021/acs.langmuir.4c01996

Fully-Integrated Surface Hopping as Quantum Decoherence Correction in Nonadiabatic Dynamics

Daeho Han, Mohammad Shakiba and Alexey V. Akimov

J. Phys. Chem. Lett., 2025, 16, 7168
DOI: 10.1021/acs.jpclett.5c01509

Umbrella Sampling for Excited States Using a Semiempirical Method

Dóra Vörös, Hans Georg Gallmetzer, Johannes C. B. Dietschreit, Sebastian Mai and Leticia González