Zobrazeno 1 - 10
of 185
pro vyhledávání: '"Kirrander, P."'
Autor:
Cooper, Joseph C., Kirrander, Adam
The ground and excited state electronic structure of the molecular photoswitches quadricyclane and norbornadiene is examined qualitatively and quantitatively. A new custom basis set is introduced, optimised for efficient yet accurate calculations. A
Externí odkaz:
http://arxiv.org/abs/2410.19389
Autor:
Scholes, Gregory D, Olaya-Castro, Alexandra, Mukamel, Shaul, Kirrander, Adam, Ni, Kang-Kuen, Hedley, Gordon, Frank, Natia
This document summarizes the context and main outcomes of the discussions that took place during the NSF-UKRI bilateral workshop on Quantum Information Science in Chemistry, held on 12-13 February 2024, in Alexandria, Virginia (US). The workshop was
Externí odkaz:
http://arxiv.org/abs/2409.04264
We present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into $S_2$ electronic state, which are based on the non-adiabatic dynamics simulations with \textit{Ab Initio} Multiple Cloning (AIMC) method
Externí odkaz:
http://arxiv.org/abs/2402.10349
Autor:
Hutton, Lewis, Carrascosa, Andres Moreno, Prentice, Andrew W., Simmermacher, Mats, Runeson, Johan E., Paterson, Martin J., Kirrander, Adam
Publikováno v:
J. Chem. Phys. 160, 204307 (2024)
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction (UED) of cycl
Externí odkaz:
http://arxiv.org/abs/2402.10195
Autor:
Acheson, Kyle, Kirrander, Adam
Publikováno v:
J. Chem. Theory Compute. 19(10), 2721-2734 (2023)
An inversion method for time-resolved data from ultrafast experiments is introduced, based on forward-optimisation in a trajectory basis. The method is applied to experimental data from x-ray scattering of the photochemical ring-opening reaction of 1
Externí odkaz:
http://arxiv.org/abs/2211.04766
Publikováno v:
Journal of Synchrotron Radiation, Vol 31, Iss 2, Pp 303-311 (2024)
X-ray and electron scattering from free gas-phase molecules is examined using the independent atom model (IAM) and ab initio electronic structure calculations. The IAM describes the effect of the molecular geometry on the scattering, but does not acc
Externí odkaz:
https://doaj.org/article/60f7f013b0134dbdae024294361a725f
The advent of ultrafast pulsed X-ray free-electron lasers with very high brightness has enabled the determination of transient molecular structures of small and medium-sized organic molecules in excited states and undergoing chemical dynamics using X
Externí odkaz:
http://arxiv.org/abs/2003.02839
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Publikováno v:
European Urology Open Science, Vol 51, Iss , Pp 70-77 (2023)
Background: The benefit of perioperative oncological treatment in men with penile cancer is uncertain. In 2015, treatment recommendations were centralised in Sweden and treatment guidelines were updated. Objective: To evaluate if the use of oncologic
Externí odkaz:
https://doaj.org/article/8e93f8a7f4c0426489f17e22ec913abe
Publikováno v:
Advances in Physics: X, Vol 8, Iss 1 (2023)
ABSTRACTAdvances in FEL technologies have contributed remarkably to various scientific fields over the past decade, and ultrafast molecular dynamics is no exception. The ability to probe motions of the molecule via scattering provides uniquely direct
Externí odkaz:
https://doaj.org/article/ee26c0b889844332a6026866b1bd15f9