Lista de obras -

A Comparison of Partial Atomic Charges for Electronically Excited States

artículo científico publicado en 2022

A general approach for the calculation and characterization of x-ray absorption spectra

article

Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics.

artículo científico publicado en 2016

Capturing roaming molecular fragments in real time

scientific article published on 01 November 2020

Directing excited state dynamics via chemical substitution: A systematic study of π-donors and π-acceptors at a carbon-carbon double bond

scientific article published on 01 December 2020

Efficient calculation of X-ray absorption spectra using Chebyshev-Slepian filter diagonalisation

artículo científico publicado en 2019

Electron transfer in photoexcited pyrrole dimers

scientific article published on 01 October 2019

Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

artículo científico publicado en 2016

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

artículo científico publicado en 2018

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations.

artículo científico publicado en 2018

Non-Born–Oppenheimer wavepacket dynamics in polyatomic molecules: vibrations at conical intersections in DABCO ⬇️

artículo científico publicado el 1 de enero de 2011

On the construction of quasidiabatic state representations of bound adiabatic state potential energy surfaces coupled by accidental conical intersections: Incorporation of higher order terms ⬇️

artículo científico publicado el 28 de enero de 2011

On the simulation of photoelectron spectra complicated by conical intersections: Higher-order effects and hot bands in the photoelectron spectrum of triazolide (CH)2N3− ⬇️

artículo científico publicado el 14 de mayo de 2011

Propagative block diagonalization diabatization of DFT/MRCI electronic states

scientific article published on 01 March 2020

Site-Selective Isomerization of Cyano-Substituted Butadienes: Chemical Control of Nonadiabatic Dynamics

scientific article published on 22 May 2019

Substituent effects on nonadiabatic excited state dynamics: Inertial, steric, and electronic effects in methylated butadienes

artículo científico publicado en 2020

The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI

scientific article published on 01 October 2019

Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. I. A reinterpretation of the electronic spectrum and the effect of intensity borrowing

article

Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. II. Time-resolved photoelectron spectroscopy and dynamics

article

Lista de obras de

A Comparison of Partial Atomic Charges for Electronically Excited States

A general approach for the calculation and characterization of x-ray absorption spectra

Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics.

Capturing roaming molecular fragments in real time

Directing excited state dynamics via chemical substitution: A systematic study of π-donors and π-acceptors at a carbon-carbon double bond

Efficient calculation of X-ray absorption spectra using Chebyshev-Slepian filter diagonalisation

Electron transfer in photoexcited pyrrole dimers

Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations.

Non-Born–Oppenheimer wavepacket dynamics in polyatomic molecules: vibrations at conical intersections in DABCO ⬇️

On the construction of quasidiabatic state representations of bound adiabatic state potential energy surfaces coupled by accidental conical intersections: Incorporation of higher order terms ⬇️

On the simulation of photoelectron spectra complicated by conical intersections: Higher-order effects and hot bands in the photoelectron spectrum of triazolide (CH)2N3− ⬇️

Propagative block diagonalization diabatization of DFT/MRCI electronic states

Site-Selective Isomerization of Cyano-Substituted Butadienes: Chemical Control of Nonadiabatic Dynamics

Substituent effects on nonadiabatic excited state dynamics: Inertial, steric, and electronic effects in methylated butadienes

The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI

Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. I. A reinterpretation of the electronic spectrum and the effect of intensity borrowing

Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. II. Time-resolved photoelectron spectroscopy and dynamics