ReviewThe journal of physical chemistry. A2025
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.
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Review in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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13citing papers in PubMed
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13 citing papers in PubMed.
- From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem explorer prototype.Faraday discussions · 2026Article
- Limitations of MRSF-TDDFT for Applications in Photochemistry.The journal of physical chemistry letters · 2026Article
- DragonBall: A Suite for Vibrational Spectroscopy with Classical Trajectories.The journal of physical chemistry. A · 2026Article
- The Importance of Going beyond the Independent Atom Model When Predicting UED Signals from Simulations.Journal of chemical theory and computation · 2026Article
- Kinetics of Submerged Intersystem Crossings in Strongly Coupled Ion-Molecule Reactions: IThe journal of physical chemistry. A · 2026Article
- Understanding the photochemistry of a crystalline push-pull norbornadiene photoswitch.Chemical science · 2026Article
- A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes.The journal of physical chemistry. A · 2026Article
- Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model.Journal of chemical theory and computation · 2026Article
- An Excitation Strategy for the Initial Condition Generation for Surface Hopping Trajectories Using Electron-Only Dynamics Including Explicit Laser Pulses.Journal of chemical theory and computation · 2025Article
- Machine learning for nonadiabatic molecular dynamics: best practices and recent progress.Chemical science · 2025Review
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions.Journal of chemical theory and computation · 2025Article
- Simulation of ultrafast transient absorption spectra of a perylene-based light harvesting antenna.Chemical science · 2025Article
Corrections and comments
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Authors and funding
45 authors.
Léon L E CigrangDepartment of Chemistry, University College London, 20 Gordon St., WC1H 0AJ London, United Kingdom.ORCID 0009-0004-8118-5699
Basile F E CurchodCentre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
Rebecca A IngleDepartment of Chemistry, University College London, 20 Gordon St., WC1H 0AJ London, United Kingdom.ORCID 0000-0002-0566-3407
Aaron KellyHamburg Center for Ultrafast Imaging, Universität Hamburg and Max Planck Institute for the Structure and Dynamics of Matter, 22761 Hamburg, Germany.
Jonathan R MannouchHamburg Center for Ultrafast Imaging, Universität Hamburg and Max Planck Institute for the Structure and Dynamics of Matter, 22761 Hamburg, Germany.ORCID 0000-0003-3090-8987
Davide AccomassoFaculty of Chemistry, University of Warsaw, Pasteura 1, Warsaw 00-927, Poland.ORCID 0000-0002-4100-4679
Alexander AlijahGroupe de Spectrométrie Moléculaire et Atmosphérique, GSMA, UMR CNRS 7331, Université de Reims Champagne-Ardenne, U.F.R. Sciences Exactes et Naturelles, Moulin de la Housse B.P. 1039, 51687 Reims Cedex 2, France.ORCID 0000-0002-4915-0558
Mario BarbattiCNRS, ICR, Aix Marseille University, 13397 Marseille, France.ORCID 0000-0001-9336-6607
Wiem ChebbiLaboratoire de Spectroscopie Atomique, Moléculaire et Applications (LSAMA), University of Tunis El Manar, 1060 Tunis, Tunisia.
Nadja DošlićDepartment of Physical Chemistry, Rudjer Bošković Institute, Bijenička cesta 54, 10000 Zagreb, Croatia.ORCID 0000-0001-6535-9020
Elliot C EklundSchool of Chemistry, University of Sydney, Sydney, NSW 2006, Australia.
Sebastian Fernandez-AlbertiDepartamento de Ciencia y Tecnologia, Universidad Nacional de Quilmes/CONICET, B1876BXD Bernal, Argentina.ORCID 0000-0002-0916-5069
Antonia FreibertDepartment of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.ORCID 0000-0002-6197-2597
Leticia GonzálezInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, A-1090 Vienna, Austria.ORCID 0000-0001-5112-794X
Giovanni GranucciDepartment of Chemistry and Industrial Chemistry, University of Pisa, via Moruzzi 13, 56124 Pisa, Italy.ORCID 0000-0002-4753-6318
Federico J HernándezCentre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.ORCID 0000-0001-7497-9424
Javier Hernández-RodríguezDepartamento de Química Física, Universidad de Salamanca, Salamanca 37008, Spain.
Amber JainDepartment of Chemistry, Indian Institute of Technology Bombay, Mumbai 400076, India.ORCID 0000-0003-4108-9112
Jiří JanošCentre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.ORCID 0000-0001-5903-8538
Ivan KassalSchool of Chemistry, University of Sydney, Sydney, NSW 2006, Australia.ORCID 0000-0002-8376-0819
Adam KirranderPhysical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, OX1 3QZ Oxford, United Kingdom.ORCID 0000-0002-3347-8137
Zhenggang LanMOE Key Laboratory of Environmental Theoretical Chemistry, School of Environment, South China Normal University, Guangzhou 510006, China.ORCID 0000-0002-8509-0388
Henrik R LarssonDepartment of Chemistry and Biochemistry, University of California, Merced, California 95343, United States.ORCID 0000-0002-9417-1518
David LauvergnatCNRS, Institut de Chimie Physique UMR 8000, Université Paris-Saclay, 91405 Orsay, France.ORCID 0000-0002-8258-3531
Brieuc Le DéCNRS, Institut des Nanosciences de Paris, Sorbonne Université, 75005 Paris, France.ORCID 0000-0001-6004-0758
Yeha LeeLaboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
Neepa T MaitraDepartment of Physics, Rutgers University, Newark, New Jersey 07102, United States.ORCID 0000-0002-1840-8827
Seung Kyu MinDepartment of Chemistry, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, South Korea.ORCID 0000-0001-5636-3407
Daniel PeláezCNRS, Institut des Sciences Moléculaires d'Orsay, Université Paris-Saclay, 91405 Orsay, France.ORCID 0000-0003-3924-7804
David PicconiInstitute of Theoretical and Computational Chemistry, Heinrich-Heine-Universität Düsseldorf, Universitätstraße 1, 40225 Düsseldorf, Germany.ORCID 0000-0001-6468-1595
Zixing QiuCNRS, Institut des Sciences Moléculaires d'Orsay, Université Paris-Saclay, 91405 Orsay, France.
Umberto RaucciItalian Institute of Technology, Via Enrico Melen 83, Genoa 16153, Italy.ORCID 0000-0002-8219-224X
Patrick RobertsonSchool of Chemistry, University of Nottingham, Nottingham NG72RD, United Kingdom.ORCID 0000-0003-0935-3331
Eduarda Sangiogo GilInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria.ORCID 0000-0002-0945-2906
Marin SapunarDepartment of Physical Chemistry, Rudjer Bošković Institute, Bijenička cesta 54, 10000 Zagreb, Croatia.ORCID 0000-0002-5717-1930
Peter SchürgerCNRS, Institut de Chimie Physique UMR 8000, Université Paris-Saclay, 91405 Orsay, France.
Patrick SinnottSchool of Chemistry, University of Sydney, Sydney, NSW 2006, Australia.
Sergei TretiakTheoretical Division and Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.ORCID 0000-0001-5547-3647
Arkin TikkuSchool of Chemistry, University of Sydney, Sydney, NSW 2006, Australia.
Patricia Vindel-ZandbergenDepartment of Chemistry, New York University, New York, New York 10003, United States.ORCID 0000-0003-3719-8199
Graham A WorthDepartment of Chemistry, University College London, 20 Gordon St., WC1H 0AJ London, United Kingdom.ORCID 0000-0002-2044-4499
Federica AgostiniCNRS, Institut de Chimie Physique UMR 8000, Université Paris-Saclay, 91405 Orsay, France.ORCID 0000-0003-2951-4964
Sandra GómezDepartamento de Química, Módulo 13, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain.ORCID 0000-0002-1874-6578
Lea M IbeleCNRS, ICR, Aix Marseille University, 13397 Marseille, France.ORCID 0000-0002-1434-3843
Antonio PrljDepartment of Physical Chemistry, Rudjer Bošković Institute, Bijenička cesta 54, 10000 Zagreb, Croatia.ORCID 0000-0002-5589-9776
Funding
No grant is acknowledged in the PubMed record.
Abstract
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task. The challenge is further complicated by the lack of systematic method comparisons and rigorous testing on realistic molecular systems. This absence of comprehensive molecular benchmarks remains a major obstacle to advances within the field of nonadiabatic molecular dynamics. A CECAM workshop,
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