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Articles by Daniel Rolles
Attosecond response of molecules to impulsive ionization
Abstract When matter interacts with energetic radiation it can undergo sudden, or impulsive, ionization. This process can drive chemical change and occurs widely in space and planetary atmospheres, yet its comprehensive description challenges our current theoretical and computational capabilities as it requires advanced treatment of electron correlation and nonadiabatic dynamics beyond the Born–Oppenheimer approximation.
Time-resolved Coulomb explosion imaging of a photochemical ring opening reaction
Abstract Photoinduced ring-opening of cyclic organic molecules is fundamental to many photochemical processes, from vitamin D biosynthesis to molecular optical switching. Despite advances in several ultrafast techniques, direct and unambiguous imaging of the ultrafast nuclear motion is still a major challenge. As a consequence, reaction mechanisms remain controversial even for extensively studied prototypical systems.
Generative modeling enables molecular structure retrieval from Coulomb explosion imaging - Nature Communications
Abstract Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately controlling femtochemistry. A key approach to tackle this challenging task is Coulomb explosion imaging, which has benefited decisively from recently emerging high-repetition-rate X-ray free-electron laser sources.
The inner-shell ionization and fragmentation of selenophene at 120 eV - Scientific Reports
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Abstract The inner-shell ionization of selenophene at 120 eV produces a rich array of fragmentation dynamics, including many originating from Auger-Meitner processes. In this report, three-dimensional velocity-map imaging and covariance analysis were used to identify and characterize over 50 distinct selenophene fragmentation channels.
By Tiffany Walmsley, Felix Allum, James Harries, Yoshiaki Kumagai, Joseph W. McManus, Kiyonobu Nagaya, Mathew Britton, Mark Brouard, Philip H. Bucksbaum, Mizuho Fushitani, Ian Gabalski, Tatsuo Gejo, Paul Hockett, Andrew Howard, Hiroshi Iwayama, Edwin Kukk, Chow-Shing Lam, Russell S. Minns, Akinobu Niozu, Sekito Nishimuro, Johannes Niskanen, Shigeki Owada, Weronika O. Razmus, Daniel Rolles, James Somper Verified, Kiyoshi Ueda, James Unwin, Shin-ichi Wada, Joanne Woodhouse, Ruaridh Forbes, Michael Burt, Emily M. Warne
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Nature
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Imaging a light-induced molecular elimination reaction with an X-ray free-electron laser - Nature Communications
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Abstract Tracking the motion of individual atoms during chemical reactions represents a severe experimental challenge, especially if several competing reaction pathways exist or if the reaction is governed by the correlated motion of more than two molecular constituents.
By Xiang Li, Rebecca Boll, Patricia Vindel-Zandbergen, Jesus Gonzalez-Vazquez, Daniel Rivas, Keyu Chen, Benjamin Erk, Alice Green, Markus Ilchen, Edwin Kukk, Tommaso Mazza, Terence Mullins, Björn Senfftleben, Florian Trinter, Sergey Usenko, Anbu Selvam Venkatachalam, Enliang Wang, James Cryan, Michael Meyer, Till Jahnke, Phay J. Ho, Daniel Rolles
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Nature
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Direct observation of ultrafast symmetry reduction during internal conversion of 2-thiouracil using Coulomb explosion imaging - Nature Communications
Abstract The photochemistry of heterocyclic molecules plays a decisive role for processes and applications like DNA photo-protection from UV damage and organic photocatalysis. The photochemical reactivity of heterocycles is determined by the redistribution of photoenergy into electronic and nuclear degrees of freedom, initially involving ultrafast internal conversion. Most heterocycles are planar in their ground state and internal conversion requires symmetry breaking.
Surface hopping molecular dynamics simulation of ultrafast methyl iodide photodissociation mapped by Coulomb explosion imaging
Surface hopping molecular dynamics simulation of ultrafast methyl iodide photodissociation mapped by Coulomb explosion imaging We present a highly efficient approach to directly simulate the photodissociation followed by Coulomb explosion of methyl iodide. In order to achieve statistical reliability, more than 40,000 trajectories are calculated on accurate potential energy surfaces of both the neutral molecule and the doubly charged cation.
X-ray induced Coulomb explosion imaging of transient excited-state structural rearrangements in CS2 - Communications Physics
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Abstract Structural imaging of transient excited-state species is a key goal of molecular physics, promising to unveil rich information about the dynamics underpinning photochemical transformations. However, separating the electronic and nuclear contributions to the spectroscopic observables is challenging, and typically requires the application of high-level theory.
By James Unwin, Felix Allum, Mark Brouard, David Heathcote, Andrew Howard, Paul Hockett, Sonu Kumar, Russell S. Minns, Christina Papadopoulou, Arnaud Rouzée, Albert Stolow, Claire Vallance, Daniel Rolles, Benjamin Erk, Michael Burt, Hubertus Bromberger, Nagitha Ekanayake, Christopher Passow, Atia Tul-Noor, Tiffany Walmsley
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Nature
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Multiple-core-hole resonance spectroscopy with ultraintense X-ray pulses - Nature Communications
Abstract Understanding the interaction of intense, femtosecond X-ray pulses with heavy atoms is crucial for gaining insights into the structure and dynamics of matter. One key aspect of nonlinear light–matter interaction was, so far, not studied systematically at free-electron lasers—its dependence on the photon energy. Here, we use resonant ion spectroscopy to map out the transient electronic structures occurring during the complex charge-up pathways of xenon.
Molecular photodissociation dynamics revealed by Coulomb explosion imaging
Molecular photodissociation dynamics revealed by Coulomb explosion imaging† Stuart W. Crane, ‡a Jason W. L. Lee, b Michael N. R. Ashfold *a and Daniel Rolles c Abstract Coulomb explosion imaging (CEI) methods are finding ever-growing use as a means of exploring and distinguishing the static stereo-configurations of small quantum systems (molecules, clusters, etc).
Gently stirred not shaken
Manipulating weakly bound helium dimers with ultrafast laser pulses reveals their quantum behaviour. This method opens a route towards studying the low-energy dynamics of other exotic and fragile quantum states. Her Majesty’s most famous secret agent (whose latest movie, like everything else, has been delayed by the COVID-19 pandemic) will only accept his martini shaken, not stirred.
An Experimental Protocol for Femtosecond NIR/UV - XUV Pump-Probe Experiments with Free-Electron Lasers
Due to the complexity of the experimental setups, pump-probe experiments with free-electron lasers require a high level of expertise and experience and need very careful preparation and detailed discussions with the scientific teams that operate the free-electron laser, the optical laser, and the end-station, both before and during the experiment.
Highly efficient nanoscale X-ray sources
Irradiating arrays of metal nanowires with intense femtosecond laser pulses produces high-brightness picosecond X-ray pulses. By specifically tailoring the plasma properties, up to 20% conversion efficiency of optical light into X-rays can be achieved.
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