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8 papers · 1 filter
Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/ and Wave Function Methods
Iryna Knysh, Filippo Lipparini, Aymeric Blondel +4
To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, a…
Simulating Attochemistry: Which Dynamics Method to Use?
Thierry Tran, Anthony Ferté, Morgane Vacher
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes c…
Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study
Thomas V. Papineau, Denis Jacquemin, Morgane Vacher
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings b…
Dissociation and isomerization following ionization of ethylene: insights from non-adiabatic dynamics simulations
Lina Fransén, Thierry Tran, Saikat Nandi +1
Photoionized and electronically excited ethylene \ce{C2H4+} can undergo \ce{H}-loss, \ce{H2}-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migrat…
Sensitivity of K mainline X-ray emission to structural dynamics in iron photosensitizer
Johanna Rogvall, Roshan Singh, Morgane Vacher +1
Photochemistry and photophysics processes involve structures far from equilibrium. In these reactions, there is often strong coupling between nuclear and electronic degrees of free…
Reference Energies for Double Excitations: Improvement and Extension
Fábris Kossoski, Martial Boggio-Pasqua, Pierre-François Loos +1
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels,…