Computational strategies to address the catalytic activity of nanoclusters

AS Nair, B Pathak - Wiley Interdisciplinary Reviews …, 2021 - Wiley Online Library
Metal nanoclusters have been emerged as imperative elements of heterogenous catalysis.
Remarkably different properties from the bulk at the atomic level asserts construction of …

[HTML][HTML] Functionalized Au15 nanoclusters as luminescent probes for protein carbonylation detection

GF Combes, H Fakhouri, C Moulin, M Girod… - Communications …, 2021 - nature.com
Atomically precise, ligand-protected gold nanoclusters (AuNCs) attract considerable
attention as contrast agents in the biosensing field. However, the control of their optical …

Parametrization of the PM7 Semiempirical Quantum Mechanical Method for Silver Nanoclusters

Q Sun, RLM Gieseking - The Journal of Physical Chemistry A, 2022 - ACS Publications
Semiempirical quantum mechanical methods (SEQMs) are widely used in computational
chemistry because of their low computational cost, but their accuracy depends on the quality …

Towards elucidating structure of ligand-protected nanoclusters

MJ Cowan, G Mpourmpakis - Dalton Transactions, 2020 - pubs.rsc.org
Ligand-protected metal nanoclusters (NCs) are organic–inorganic nanostructures, exhibiting
high stability at specific “magic size” compositions and tunable properties that make them …

Structural and mechanistic insights into Quinolone Synthase to address its functional promiscuity

M Vijayanathan, AK Vadakkepat… - Communications …, 2024 - nature.com
Quinolone synthase from Aegle marmelos (AmQNS) is a type III polyketide synthase that
yields therapeutically effective quinolone and acridone compounds. Addressing the …

Structures and hydrogen bonds of-SO3H functionalized acid ionic liquids

M Yu, J Liu, X Cao, C Wei, H Liang, C Gong… - Journal of Molecular …, 2024 - Elsevier
Brønsted acidic ionic liquids (BAILs) are clean and versatile replacements for traditional
homogeneous acid catalysts and have attracted much attention as efficient catalysts for the …

Lanthanide ions sensitization by small noble metal nanoclusters

M Vanzan, T Cesca, B Kalinic, C Maurizio… - ACS …, 2021 - ACS Publications
Rare-earth ions sensitization is, nowadays, a relevant topic in modern technologies. Noble
metal nanoclusters can effectively sensitize lanthanide photoluminecence (PL) via excitation …

Covalent anchoring of atomically precise glutathione-protected gold nanoclusters on graphene oxide nanosheets

F Bertorelle, S Basu, H Fakhouri, MP Bakulić… - Nano …, 2020 - iopscience.iop.org
This paper describes the development of a novel method of producing nanocomposites
consisting of gold nanoclusters anchored on graphene oxide nanosheets in a cost-effective …

A new halide hybrid compound based on Zn (II) and 3, 3′-diaminodiphenylsulfone: A combined experimental and theoretical study

A Mahroug, H Ltaief, P Paoli, P Rossi… - Inorganic Chemistry …, 2022 - Elsevier
A new organic–inorganic hybrid compound of formula (C 12 H 14 N 2 O 2 S)(ZnCl 4). 1·.
33H 2 O was obtained by slow evaporation of a H 2 O/EtOH solution at room temperature …

Kinetic analysis of aerobic oxidation catalyzed by a hybrid heterogeneous-homogeneous system containing supported Mn and V oxides and N-hydroxyphthalimide

IA Opeida, RB Sheparovych, WY Suprun - Journal of Catalysis, 2023 - Elsevier
The activities of transition metal oxide (TMO) heterogeneous catalysts based on individual
components such as VO X, and MnO X supported on TiO 2 and TiO 2-SiO 2 as cocatalysts in …