Cation− π interaction: Its role and relevance in chemistry, biology, and material science
Noncovalent interactions are essential for the existence of solid and liquid phases. 1, 2
Traditionally touted as weak forces, quantification of these interactions, which govern the …
Traditionally touted as weak forces, quantification of these interactions, which govern the …
Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?
M Radoń - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Accurate prediction of energy differences between alternative spin states of transition metal
complexes is essential in computational (bio) inorganic chemistry—for example, in …
complexes is essential in computational (bio) inorganic chemistry—for example, in …
Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data
M Radoń - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
Spin state energetics in first-row transition metal complexes: Contribution of (3s3p) correlation and its description by second-order perturbation theory
This paper presents an in-depth study of the performance of multiconfigurational second-
order perturbation theory (CASPT2, NEVPT2) in describing spin state energetics in first-row …
order perturbation theory (CASPT2, NEVPT2) in describing spin state energetics in first-row …
autoCAS: A Program for Fully Automated Multiconfigurational Calculations
We present our implementation autoCAS for fully automated multiconfigurational
calculations, which we also make available free of charge on our webpages. The graphical …
calculations, which we also make available free of charge on our webpages. The graphical …
The delicate balance of static and dynamic electron correlation
Multi-configurational approaches yield universal wave function parametrizations that can
qualitatively well describe electronic structures along reaction pathways. For quantitative …
qualitatively well describe electronic structures along reaction pathways. For quantitative …
Generalizing metallocene mechanochemistry to ruthenocene mechanophores
Recent reports have shown that ferrocene displays an unexpected combination of force-free
stability and mechanochemical activity, as it acts as the preferred site of chain scission along …
stability and mechanochemical activity, as it acts as the preferred site of chain scission along …
Calculation of metallocene ionization potentials via auxiliary field quantum Monte Carlo: toward benchmark quantum chemistry for transition metals
The accurate ab initio prediction of ionization energies is essential to understanding the
electrochemistry of transition metal complexes in both materials science and biological …
electrochemistry of transition metal complexes in both materials science and biological …
Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?
G Drabik, J Szklarzewicz, M Radoń - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
We benchmark the accuracy of quantum-chemical methods, including wave function theory
methods [coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
methods [coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
Multiconfigurational study of the negatively charged nitrogen-vacancy center in diamond
Deep defects in wide band gap semiconductors have emerged as leading qubit candidates
for realizing quantum sensing and information applications. Due to the spatial localization of …
for realizing quantum sensing and information applications. Due to the spatial localization of …