Search Results - "Neville, Simon P."

Ultrafast X-Ray Spectroscopy of Conical Intersections by Neville, Simon P, Chergui, Majed, Stolow, Albert, Schuurman, Michael S

“…Ongoing developments in ultrafast x-ray sources offer powerful new means of probing the complex nonadiabatically coupled structural and electronic dynamics of…”
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Capturing roaming molecular fragments in real time by Endo, Tomoyuki, Neville, Simon P, Wanie, Vincent, Beaulieu, Samuel, Qu, Chen, Deschamps, Jude, Lassonde, Philippe, Schmidt, Bruno E, Fujise, Hikaru, Fushitani, Mizuho, Hishikawa, Akiyoshi, Houston, Paul L, Bowman, Joel M, Schuurman, Michael S, Légaré, François, Ibrahim, Heide

“…Since the discovery of roaming as an alternative molecular dissociation pathway in formaldehyde (H CO), it has been indirectly observed in numerous molecules…”
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Sub-7-femtosecond conical-intersection dynamics probed at the carbon K-edge by Zinchenko, Kristina S, Ardana-Lamas, Fernando, Seidu, Issaka, Neville, Simon P, van der Veen, Joscelyn, Lanfaloni, Valentina Utrio, Schuurman, Michael S, Wörner, Hans Jakob

“…Conical intersections allow electronically excited molecules to return to their electronic ground state. Here, we observe the fastest electronic relaxation…”
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Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers by Neville, Simon P., Kirkby, Oliver M., Kaltsoyannis, Nikolas, Worth, Graham A., Fielding, Helen H.

“…Photoinduced electron transfer is central to many biological processes and technological applications, such as the harvesting of solar energy and molecular…”
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Few-femtosecond electronic and structural rearrangements of CH 4 + driven by the Jahn–Teller effect by Zinchenko, Kristina S., Ardana-Lamas, Fernando, Lanfaloni, Valentina Utrio, Monahan, Nicholas, Seidu, Issaka, Schuurman, Michael S., Neville, Simon P., Wörner, Hans Jakob

“…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…”
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Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach by Wang, Tzu Yu, Neville, Simon P., Schuurman, Michael S.

“…The machine learning of potential energy surfaces (PESs) has undergone rapid progress in recent years. The vast majority of this work, however, has been…”
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Removing the Deadwood from DFT/MRCI Wave Functions: The p‑DFT/MRCI Method by Neville, Simon P, Schuurman, Michael S

“…The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited…”
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Ultrafast Molecular Frame Quantum Tomography by Morrigan, Luna, Neville, Simon P., Gregory, Margaret, Boguslavskiy, Andrey E., Forbes, Ruaridh, Wilkinson, Iain, Lausten, Rune, Stolow, Albert, Schuurman, Michael S., Hockett, Paul, Makhija, Varun

“…We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this…”
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Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket Propagation by Neville, Simon P, Schuurman, Michael S

“…We report how imaginary time wavepacket propagation may be used to efficiently calculate the lowest-lying eigenstates of the electronic Hamiltonian. This…”
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Vacuum Ultraviolet Excited State Dynamics of the Smallest Ketone: Acetone by Forbes, Ruaridh, Neville, Simon P, Larsen, Martin A. B, Röder, Anja, Boguslavskiy, Andrey E, Lausten, Rune, Schuurman, Michael S, Stolow, Albert

“…We combined tunable vacuum-ultraviolet time-resolved photoelectron spectroscopy (VUV-TRPES) with high-level quantum dynamics simulations to disentangle…”
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Few-femtosecond electronic and structural rearrangements of CH4+ driven by the Jahn–Teller effect by Zinchenko, Kristina S., Ardana-Lamas, Fernando, Lanfaloni, Valentina Utrio, Monahan, Nicholas, Seidu, Issaka, Schuurman, Michael S., Neville, Simon P., Wörner, Hans Jakob

“…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…”
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Non-radiative relaxation dynamics of pyrrole following excitation in the range 249.5–200 nm by Kirkby, Oliver M., Parkes, Michael A., Neville, Simon P., Worth, Graham A., Fielding, Helen H.

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Non-radiative relaxation dynamics of pyrrole following excitation in the range 249.5–200nm by Kirkby, Oliver M., Parkes, Michael A., Neville, Simon P., Worth, Graham A., Fielding, Helen H.

“…[Display omitted] •Combination of time-resolved photoelectron spectroscopy measurements and quantum dynamics calculations.•<50fs relaxation on A1(1πσ∗)…”
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Femtosecond Core-Level Charge Transfer by Neville, Simon P, Jouybari, Martha Yaghoubi, Schuurman, Michael S

“…Charge transfer is a fundamental phenomenon in biology and chemistry, and involves the movement of charge through a system driven by nuclear dynamics. Because…”
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A perturbative approximation to DFT/MRCI: DFT/MRCI(2) by Neville, Simon P, Schuurman, Michael S

“…We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method,…”
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Removing the deadwood from DFT/MRCI wave functions: The p-DFT/MRCI method by Neville, Simon P, Schuurman, Michael S

“…The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited…”
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The role of geometric phase in the formation of electronic coherences at conical intersections by Neville, Simon P, Stolow, Albert, Schuurman, Michael S

“…The direct observation of non-adiabatic dynamics at conical intersections is a long-standing goal of molecular physics. Novel time-resolved spectroscopies have…”
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Few-femtosecond electronic and structural rearrangements of CH$_4^+$ driven by the Jahn-Teller effect by Zinchenko, Kristina S, Ardana-Lamas, Fernando, Lanfaloni, Valentina Utrio, Monahan, Nicholas, Seidu, Issaka, Schuurman, Michael S, Neville, Simon P, Woerner, Hans Jakob

“…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…”
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Resolving Competing Conical Intersection Pathways: Time-Resolved X-ray Absorption Spectroscopy of trans-1,3-Butadiene by Seidu, Issaka, Neville, Simon P, MacDonell, Ryan J, Schuurman, Michael S

“…Time-resolved X-ray absorption spectroscopy is emerging as a uniquely powerful tool to probe coupled electronic-nuclear dynamics in photo-excited molecules…”
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Propagative Block Diagonalisation Diabatisation of DFT/MRCI Electronic States by Neville, Simon P, Seidu, Issaka, Schuurman, Michael S

“…We present a framework for the calculation of diabatic states using the combined density functional theory and multireference configuration interaction…”
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