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Luminescence properties of lanthanide tetrakis complexes as molecular light emitters
Research on luminescent tetrakis coordination compounds containing trivalent lanthanide
ions (Ln 3+) has greatly increased in the last two decades owing to their unique …
ions (Ln 3+) has greatly increased in the last two decades owing to their unique …
The local vibrational mode theory and its place in the vibrational spectroscopy arena
This Feature Article starts highlighting some recent experimental and theoretical advances
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …
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 …
Cleavage of an aromatic C–C bond in ferrocene by insertion of an iridium nitrido nitrogen atom
C Schiller, D Sieh, N Lindenmaier… - Journal of the …, 2023 - ACS Publications
The intermolecular cleavage of C–C bonds is a rare event. Herein, we report on a late
transition-metal terminal nitrido complex, which upon oxidation undergoes insertion of the …
transition-metal terminal nitrido complex, which upon oxidation undergoes insertion of the …
[HTML][HTML] Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: an intuition from molecular modelling, pharmacokinetic …
With increasing incidences of antifungal resistance, biofilm formation, and its predilection for
vulnerable populations, Candida albicans have been reported to cause a wide range of …
vulnerable populations, Candida albicans have been reported to cause a wide range of …
Elucidating the Role of Electron-Donating Groups in Halogen Bonding
Computational quantum chemical techniques were utilized to systematically examine how
electron-donating groups affect the electronic and spectroscopic properties of halogen bond …
electron-donating groups affect the electronic and spectroscopic properties of halogen bond …
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 …
Automatic generation of local vibrational mode parameters: from small to large molecules and QM/MM systems
LModeAGen, a new protocol for the automatic determination of a nonredundant, complete
set of local vibrational modes is reported, which is based on chemical graph concepts …
set of local vibrational modes is reported, which is based on chemical graph concepts …
The pKa rule in light of local mode force constants
The prediction of cocrystal or molecular salt formation from organic acid and base
constituents in solution usually relies on the pK a rule, an empirical protocol based on the …
constituents in solution usually relies on the pK a rule, an empirical protocol based on the …