Zobrazeno 1 - 10
of 66
pro vyhledávání: '"P. Neville, Simon"'
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 nuclear motion, it is generally assumed that charge transfer will occ
Externí odkaz:
http://arxiv.org/abs/2408.13365
Autor:
Makhija, Varun, Gupta, Rishabh, Neville, Simon, Schuurman, Micheal, Francisco, Joseph, Kais, Sabre
Attosecond science offers unprecedented precision in probing the initial moments of chemical reactions, revealing the dynamics of molecular electrons that shape reaction pathways. A fundamental question emerges: what role, if any, do quantum coherenc
Externí odkaz:
http://arxiv.org/abs/2407.16630
Autor:
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 manifestations of the JTE on stationary properties of matter are relatively well studied,
Externí odkaz:
http://arxiv.org/abs/2311.14013
Autor:
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
Publikováno v:
Phys. Rev. Lett. 131, 193001 (2023)
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 complete characterization of an electronically non-adiabatic wavepack
Externí odkaz:
http://arxiv.org/abs/2303.03558
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 laboratory frame. Here we provide a formalism in terms of a lab frame den
Externí odkaz:
http://arxiv.org/abs/2209.11790
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate perturbation theory a
Externí odkaz:
http://arxiv.org/abs/2208.02365
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 date have established that time-resolved X-ray absorption spectroscopy
Externí odkaz:
http://arxiv.org/abs/2111.12065
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 molecules. There exists, however, a large amount of superfluous configu
Externí odkaz:
http://arxiv.org/abs/2109.11675
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 are sensitive to electronic coherences induced by the passage of an ex
Externí odkaz:
http://arxiv.org/abs/2011.06728
We present a framework for the calculation of diabatic states using the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. Due to restrictions present in the current formulation of the DFT/MRCI method (
Externí odkaz:
http://arxiv.org/abs/1912.09553