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 …
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 …
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 …
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
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 …
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
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 …
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 …
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 …
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 …
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 …
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 …
dimethylphosphinomethyl) and phenylacetylide ligands towards CO and O 2 were studied in …