Zobrazeno 1 - 10
of 280
pro vyhledávání: '"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 of the involvement of nuclear motion, it is generally assumed that charge transfer will occ
Externí odkaz:
http://arxiv.org/abs/2408.13365
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
Publikováno v:
Journal of Chemical Physics; 9/21/2024, Vol. 161 Issue 11, p1-19, 19p
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
Publikováno v:
Journal of Chemical Physics; 6/21/2024, Vol. 160 Issue 23, p1-12, 12p
Publikováno v:
Journal of Chemical Physics; 6/14/2024, Vol. 160 Issue 22, p1-15, 15p
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule. However, the use
Externí odkaz:
http://arxiv.org/abs/2111.12208
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