Abstract The Local Vibrational Mode Analysis, initially applied to diverse molecular systems,
was extended to periodic systems in 2019. This work introduces an enhanced version of the …

We investigated the intrinsic strength of distal and proximal FeN bonds for both ferric and
ferrous oxidation states of bishistidyl hemoproteins from bacteria, animals, human, and …

The characterization of normal mode (CNM) procedure coupled with an adiabatic
connection scheme (ACS) between local and normal vibrational modes, both being a part of …

We investigated in this work the strength of metal–ligand bonding in complexes formed
between Fe (III)-, Mn (III)-and Co (III)-myoglobin and methanol, water, nitrite, and azide …

Ansa-metallocenes, a vital class of organometallic compounds, have attracted significant
attention due to their diverse structural motifs and their pivotal roles in catalysis and …

Using the QM/MM methodology and a local mode analysis, we investigated a character and
a strength of FeS bonds of heme groups in oxidized and reduced forms of Bacterioferritin …

Abstract This Frontiers Article introduces a unique perspective on the well-established
concept of completeness in a chemically meaningful set of non-redundant local vibrational …

Context The efficient extraction of uranyl from spent nuclear fuel wastewater for subsequent
reprocessing and reuse is an essential effort toward minimization of long-lived radioactive …

The efficient extraction of uranyl from spent nuclear fuel wastewater for subsequent
reprocessing and reuse in the nuclear cycle is an essential effort towards minimization of …

We analyzed the intrinsic strength of distal and proximal FeN bonds and the stiffness of the
axial NFeN bond angle in a series of cytochrome b5 proteins isolated from various species …