120 citations · 164 across the 10 of their papers we have counts for
12 papers
Frequency-resolved ultrafast electron diffraction: visualizing vibrational dynamics in frequency- and real-space
Rosalie Tabarie, Simon P. Neville, Michael Schuurman +1
Ultrafast electron diffraction (UED) provides direct information on changes in molecular structure following photoexcitation, but identifying the individual vibrational motions con…
Operator Entanglement in Quantum Dynamics Simulations: Formalism and Analysis Tools
Tzu Yu Wang, Michael Schuurman, Simon Neville
We review the framework of operator Hilbert space and introduce the one- and two-particle super reduced density matrices (1-SRDMs and 2-SRDMs), as well as the super mutual informat…
Femtosecond Core-Level Charge Transfer
Simon P. Neville, Martha Yaghoubi Jouybari, Michael S. Schuurman
Charge transfer is a fundamental phenomenon in biology and chemistry, and involves the movement of charge through a system driven by nuclear dynamics. Because of the involvement of…
Time resolved quantum tomography in molecular spectroscopy by the Maximal Entropy Approach
Varun Makhija, Rishabh Gupta, Simon Neville +3
Attosecond science offers unprecedented precision in probing the initial moments of chemical reactions, revealing the dynamics of molecular electrons that shape reaction pathways.…
Few-femtosecond electronic and structural rearrangements of CH driven by the Jahn-Teller effect
Kristina S. Zinchenko, Fernando Ardana-Lamas, Valentina Utrio Lanfaloni +5
The Jahn-Teller effect (JTE) is central to the understanding of the physical and chemical properties of a broad variety of molecules and materials. Whereas the manifestations of th…
Ultrafast Molecular Frame Quantum Tomography
Luna Morrigan, Simon P. Neville, Margaret Gregory +8
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the…
A Laboratory Frame Density Matrix for Ultrafast Quantum Molecular Dynamics
Margaret Gregory, Simon Neville, Michael Schuurman +1
In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the lab…
A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
Simon P. Neville, Michael S. Schuurman
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2),…
Resolving Competing Conical Intersection Pathways: Time-Resolved X-ray Absorption Spectroscopy of trans-1,3-Butadiene
Issaka Seidu, Simon P. Neville, Ryan J. MacDonell +1
Time-resolved X-ray absorption spectroscopy is emerging as a uniquely powerful tool to probe coupled electronic-nuclear dynamics in photo-excited molecules. Theoretical studies to…
Removing the deadwood from DFT/MRCI wave functions: The p-DFT/MRCI method
Simon P. Neville, Michael S. Schuurman
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large m…
The role of geometric phase in the formation of electronic coherences at conical intersections
Simon P. Neville, Albert Stolow, Michael S. Schuurman
The direct observation of non-adiabatic dynamics at conical intersections is a long-standing goal of molecular physics. Novel time-resolved spectroscopies have been proposed which…
Ultrafast X-ray spectroscopy of conical intersections
Simon P. Neville, Majed Chergui, Albert Stolow +1
Ongoing developments in ultrafast X-ray sources offer powerful new means of probing the com- plex non-adiabatically coupled structural and electronic dynamics of photoexcited molec…