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Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
- Léon L. E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle, Aaron Kelly, Jonathan R. Mannouch, Davide Accomasso, Alexander Alijah, Mario Barbatti, Wiem Chebbi, Nadja Došlić, Elliot C. Eklund, Sebastian Fernandez-Alberti, Antonia Freibert, Leticia González, Giovanni Granucci, Federico J. Hernández, Javier Hernández-Rodríguez, Amber Jain, Jiří Janoš, Ivan Kassal, Adam Kirrander, Zhenggang Lan, Henrik R. Larsson, David Lauvergnat, Brieuc Le Dé, Yeha Lee, Neepa T. Maitra, Seung Kyu Min, Daniel Peláez, David Picconi, Zixing Qiu, Umberto Raucci, Patrick Robertson, Eduarda Sangiogo Gil, Marin Sapunar, Peter Schürger, Patrick Sinnott, Sergei Tretiak, Arkin Tikku, Patricia Vindel-Zandbergen, Graham A. Worth, Federica Agostini, Sandra Gómez, Lea M. Ibele and Antonio Prlj
- Publication , Project collaboration , Perspective
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…
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Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry
Research that explores the chemistry of Earth’s atmosphere is central to the current understanding of global challenges such as climate change, stratospheric ozone depletion, and poor air quality in urban areas. This research is a synergistic combination of three established domains: earth observation, for example, using satellites, and in situ field measurements; computer modeling of the atmosphere and its chemistry; and laboratory measurements of the properties and reactivity of gas-phase molecules and aerosol particles…
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