Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

E Kraka, W Zou, Y Tao - Wiley Interdisciplinary Reviews …, 2020 - Wiley Online Library
Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

Uranium: The nuclear fuel cycle and beyond

BMT Costa Peluzo, E Kraka - International Journal of Molecular Sciences, 2022 - mdpi.com
This review summarizes the recent developments regarding the use of uranium as nuclear
fuel, including recycling and health aspects, elucidated from a chemical point of view, ie …

Quantum mechanical assessment of protein–ligand hydrogen bond strength patterns: insights from semiempirical tight-binding and local vibrational mode theory

A Madushanka, RT Moura Jr, N Verma… - International Journal of …, 2023 - mdpi.com
Hydrogen bonds (HB) s are the most abundant motifs in biological systems. They play a key
role in determining protein–ligand binding affinity and selectivity. We designed two …

Halogen bonding: A halogen-centered noncovalent interaction yet to be understood

PR Varadwaj, A Varadwaj, HM Marques - Inorganics, 2019 - mdpi.com
In addition to the underlying basic concepts and early recognition of halogen bonding, this
paper reviews the conflicting views that consistently appear in the area of noncovalent …

The halogen bond: Nature and applications

PJ Costa - Physical Sciences Reviews, 2017 - degruyter.com
The halogen bond, corresponding to an attractive interaction between an electrophilic
region in a halogen (X) and a nucleophile (B) yielding a R− X⋯ B contact, found applications …

Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis

J Thirman, E Engelage, SM Huber… - Physical Chemistry …, 2018 - pubs.rsc.org
The halogen bond is a class of non-covalent interaction that has attracted considerable
attention recently. A widespread theory for describing them is the σ-hole concept, which …

The many facets of chalcogen bonding: Described by vibrational spectroscopy

V Oliveira, D Cremer, E Kraka - The Journal of Physical Chemistry …, 2017 - ACS Publications
A diverse set of 100 chalcogen-bonded complexes comprising neutral, cationic, anionic,
divalent, and double bonded chalcogens has been investigated using ωB97X-D/aug-cc …

The strength of a chemical bond

L Zhao, M Zhi, G Frenking - International Journal of Quantum …, 2022 - Wiley Online Library
We discuss the physical criteria that have been proposed as a measure of the strength of a
chemical bond. Critical examination of the strengths and weaknesses of the various …

Quantitative assessment of tetrel bonding utilizing vibrational spectroscopy

D Sethio, V Oliveira, E Kraka - Molecules, 2018 - mdpi.com
A set of 35 representative neutral and charged tetrel complexes was investigated with the
objective of finding the factors that influence the strength of tetrel bonding involving single …

Mechanistic Insights into S-Depalmitolyse Activity of Cln5 Protein Linked to Neurodegeneration and Batten Disease: A QM/MM Study

Y Dangat, M Freindorf, E Kraka - Journal of the American …, 2023 - ACS Publications
Ceroid lipofuscinosis neuronal protein 5 (Cln5) is encoded by the CLN5 gene. The genetic
variants of this gene are associated with the CLN5 form of Batten disease. Recently, the first …