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Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory
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 …
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 …
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
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 …
role in determining protein–ligand binding affinity and selectivity. We designed two …
Halogen bonding: A halogen-centered noncovalent interaction yet to be understood
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 …
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 …
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
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 …
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 …
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 …
chemical bond. Critical examination of the strengths and weaknesses of the various …
Quantitative assessment of tetrel bonding utilizing vibrational spectroscopy
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 …
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 …
variants of this gene are associated with the CLN5 form of Batten disease. Recently, the first …