Mechanistic studies in photocatalysis

L Buzzetti, GEM Crisenza… - Angewandte Chemie …, 2019 - Wiley Online Library
The fast‐moving fields of photoredox and photocatalysis have recently provided fresh
opportunities to expand the potential of synthetic organic chemistry. Advances in light …

Spin-vibronic mechanism for intersystem crossing

TJ Penfold, E Gindensperger, C Daniel… - Chemical …, 2018 - ACS Publications
Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

Multireference approaches for excited states of molecules

H Lischka, D Nachtigallova, AJA Aquino… - Chemical …, 2018 - ACS Publications
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

Nonadiabatic dynamics: The SHARC approach

S Mai, P Marquetand, L González - Wiley Interdisciplinary …, 2018 - Wiley Online Library
We review the Surface Hop** including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

Attosecond electron dynamics in molecules

M Nisoli, P Decleva, F Calegari, A Palacios… - Chemical …, 2017 - ACS Publications
Advances in attosecond science have led to a wealth of important discoveries in atomic,
molecular, and solid-state physics and are progressively directing their footsteps toward …

The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling

S Gozem, AI Krylov - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
A molecule's spectrum encodes information about its structure and electronic properties. It is
a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations …

Attosecond physics

F Krausz, M Ivanov - Reviews of modern physics, 2009 - APS
Intense ultrashort light pulses comprising merely a few wave cycles became routinely
available by the turn of the millennium. The technologies underlying their production and …

Imaging CF3I conical intersection and photodissociation dynamics with ultrafast electron diffraction

J Yang, X Zhu, TJA Wolf, Z Li, JPF Nunes, R Coffee… - Science, 2018 - science.org
Conical intersections play a critical role in excited-state dynamics of polyatomic molecules
because they govern the reaction pathways of many nonadiabatic processes. However …

Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction

J Yang, X Zhu, JP F. Nunes, JK Yu, RM Parrish… - Science, 2020 - science.org
Simultaneous observation of nuclear and electronic motion is crucial for a complete
understanding of molecular dynamics in excited electronic states. It is challenging for a …

An experimentalist's guide to the matrix element in angle resolved photoemission

S Moser - Journal of Electron Spectroscopy and Related …, 2017 - Elsevier
Angle resolved photoemission spectroscopy (ARPES) is commonly known as a powerful
probe of the one-electron removal spectral function in ordered solid state. With increasing …