Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters

A Fernando, KLDM Weerawardene… - Chemical …, 2015 - ACS Publications
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

Ligand-protected gold clusters: the structure, synthesis and applications

DA Pichugina, NE Kuz'menko… - Russian Chemical …, 2015 - iopscience.iop.org
Modern concepts of the structure and properties of atomic gold clusters protected by thiolate,
selenolate, phosphine and phenylacetylene ligands are analyzed. Within the framework of …

Stibine-protected Au 13 nanoclusters: syntheses, properties and facile conversion to GSH-protected Au 25 nanocluster

YZ Li, R Ganguly, KY Hong, Y Li, ME Tessensohn… - Chemical …, 2018 - pubs.rsc.org
Monostibine-protected ionic Au13 nanoclusters, namely,[Au13 (L) 8 (Cl) 4][Cl](L= SbPh3, 2a·
Cl; Sb (p-tolyl) 3, 2b· Cl) were prepared by the direct reduction of Au (L) Cl with NaBH4 in …

Charge redistribution effects on the UV–Vis spectra of small ligated gold clusters: A computational study

G Lugo, V Schwanen, B Fresch… - The Journal of Physical …, 2015 - ACS Publications
We analyze and compare the UV–visible absorption profiles, computed at the TD-DFT level,
of several thiolate, chloride, and phosphine ligand protected gold clusters with Au13, Au25 …

Ligand and solvation effects on the structural and electronic properties of small gold clusters

F Dufour, B Fresch, O Durupthy… - The Journal of …, 2014 - ACS Publications
The catalytic, electrochemical, and optical properties of gold clusters and small
nanoparticles depend on the cluster size, on the nature of the ligand shell and on the solvent …

Phosphine passivated gold clusters: how charge transfer affects electronic structure and stability

D Mollenhauer, N Gaston - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
A systematic evaluation of small phosphine ligand-protected gold clusters with six to nine
gold atoms using density functional theory with dispersion correction has been performed in …

Chiral–Achiral Ligand Synergy in Enhancing the Chiroptical Activity of Diphosphine-Protected Au13 Clusters

Y Sato, M Mitani, H Yao - The Journal of Physical Chemistry C, 2020 - ACS Publications
We report chiroptical activity in Au13 clusters protected by binary mixed ligands of chiral and
achiral diphosphines. S, S-DIOP is used as the chiral diphosphine, and the achiral …

Spectral shift, electronic coupling and exciton delocalization in nanocrystal dimers: insights from all-atom electronic structure computations

M Coden, P De Checchi, B Fresch - Nanoscale, 2020 - pubs.rsc.org
Delocalization of excitons promoted by electronic coupling between clusters or quantum
dots (QD) changes the dynamical processes in nanostructured aggregates enhancing …

Toward accurate coarse-graining approaches for protein and membrane simulations

M Cascella, S Vanni - 2015 - books.rsc.org
From the smallest biological molecules to complex living organisms, the organisation of the
living matter follows highly hierarchical organisation. As depicted in Fig. 1, starting from the …

Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study

MN Golosnaya, DA Pichugina, NE Kuz'menko - Structural Chemistry, 2019 - Springer
The structure and reactivity of rhombic Au 4 cluster protected by bis (
dimethylphosphinomethyl) and phenylacetylide ligands towards CO and O 2 were studied in …