Luminescence properties of lanthanide tetrakis complexes as molecular light emitters

IF Costa, L Blois, TB Paolini, IP Assunção… - Coordination Chemistry …, 2024 - Elsevier
Research on luminescent tetrakis coordination compounds containing trivalent lanthanide
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

E Kraka, M Quintano, HW La Force… - The Journal of …, 2022 - ACS Publications
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 …

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 …

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 …

[HTML][HTML] Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: an intuition from molecular modelling, pharmacokinetic …

I Benjamin, CU Benson, SA Adalikwu, FA Nduoma… - Chemical Physics …, 2023 - Elsevier
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 …

Elucidating the Role of Electron-Donating Groups in Halogen Bonding

DP Devore, TL Ellington… - The Journal of Physical …, 2024 - ACS Publications
Computational quantum chemical techniques were utilized to systematically examine how
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 …

Automatic generation of local vibrational mode parameters: from small to large molecules and QM/MM systems

RT Moura Jr, M Quintano, JJ Antonio… - The Journal of …, 2022 - ACS Publications
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 …

The pKa rule in light of local mode force constants

M Quintano, RT Moura Jr, E Kraka - Chemical Physics Letters, 2023 - Elsevier
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 …