30 citations · 123 across the 13 of their papers we have counts for
10 papers · 1 filter
Real-Time Emergence of Charge-Transfer-to-Solvent States from Core Excitation
Jiří Suchan, B. Scott Fales, Benjamin G. Levine +2
Charge-transfer-to-solvent (CTTS) excitations provide a chemically central route to generating hydrated electrons and initiating redox chemistry in solution, yet the earliest stage…
Limitations of MRSF-TDDFT for Applications in Photochemistry
Jiří Janoš, Andrew J. Orr-Ewing, Basile F. E. Curchod +1
Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has recently emerged as an attractive electronic-structure method for studying photochemical process…
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
On the interpretation of molecular photoexcitation with long and ultrashort laser pulses
Jiří Janoš, Federica Agostini, Petr Slavíček +1
Photoexcitation is an inherent part of any photochemical or spectroscopic experiment, yet its impact on the excited-state dynamics is often overlooked. However, it is the excited m…
Proton transfer and hydronium formation in ionized water
Ivo S. Vinklárek, Sebastian Trippel, Michal Belina +4
Aqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We…
Best practices for nonadiabatic molecular dynamics simulations
Antonio Prlj, Jack T. Taylor, Jiří Janoš +5
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to…
Including photoexcitation explicitly in trajectory-based nonadiabatic dynamics at no cost
Jiří Janoš, Petr Slavíček, Basile F. E. Curchod
Over the last decades, theoretical photochemistry has produced multiple techniques to simulate the nonadiabatic dynamics of molecules. Surprisingly, much less effort has been devot…
Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals -- a trajectory surface hopping and XMS-CASPT2 perspective
Jiří Janoš, Joao Pedro Figueira Nunes, Daniel Hollas +2
This work is part of a prediction challenge that invited theoretical/computational chemists to predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a…
How Does Mg Interact with ATP? Biomolecular Structure through the Lens of Liquid-Jet Photoelectron Spectroscopy
Karen Mudryk, Chin Lee, Lukáš Tomaník +7
Site-specific information on how adenosine triphosphate in the aqueous phase (ATP) interacts with magnesium (Mg) is a prerequisite to understanding its compl…
Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water
Lanhai He, Lukáš Tomaník, Sebastian Malerz +6
Solvent interactions, particularly hydration, are vital in chemical and biochemical systems. Model systems unveil microscopic details of such interactions. We uncover a specific hy…