7 citations · 8 across the 3 of their papers we have counts for
4 papers
Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry
Wilken Aldair Misael, Lucia Amidani, Juliane März +4
Advanced X-ray spectroscopic techniques are widely recognized as state-of-the-art tools for probing the electronic structure, bonding, and chemical environments of the heaviest ele…
Is the protactinium(V) mono-oxo bond weaker than what we thought?
Tamara Shaaban, Hanna Oher, Jean Aupiais +10
The bond distance is the simplest and most obvious indicator of the nature of a given chemical bond. However, for rare chemistry, it may happen that it is not yet firmly establishe…
Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
Jessica A. Martinez B., Matteo De Santis, Michele Pavanello +2
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with…
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
Kevin Focke, Matteo De Santis, Mario Wolter +5
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchang…