Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-ray Photoelectron Spectra
CEV de Moura, AY Sokolov - The Journal of Physical Chemistry A, 2024 - ACS Publications
We present an efficient implementation of multireference algebraic diagrammatic
construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron …
construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron …
An atom-by-atom view of a photochemical ring opening reaction
Photoinduced transformations of organic ring molecules play a crucial role in numerous
physical, chemical and biological processes, ranging from biosynthesis of vitamin D to …
physical, chemical and biological processes, ranging from biosynthesis of vitamin D to …