Density functional theory for transition metals and transition metal chemistry
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
Theoretical chemistry of gold. II
P Pyykkö - Inorganica Chimica Acta, 2005 - Elsevier
Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …
large body of appropriate calculations now exists and its main conclusions are summarized …
Evidence of hollow golden cages
The fullerenes are the first “free-standing” elemental hollow cages identified by spectroscopy
experiments and synthesized in the bulk. Here, we report experimental and theoretical …
experiments and synthesized in the bulk. Here, we report experimental and theoretical …
A systematic search for minimum structures of small gold clusters Aun (n= 2–20) and their electronic properties
B Assadollahzadeh, P Schwerdtfeger - The Journal of chemical …, 2009 - pubs.aip.org
A systematic search for global and energetically low-lying minimum structures of neutral
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using …
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using …
Chiral N-Isobutyryl-cysteine Protected Gold Nanoparticles: Preparation, Size Selection, and Optical Activity in the UV−vis and Infrared
C Gautier, T Bürgi - Journal of the American Chemical Society, 2006 - ACS Publications
We have prepared gold nanoparticles covered with N-isobutyryl-l-cysteine and N-isobutyryl-
d-cysteine, respectively. These particles with a mean particle size smaller than 2 nm are …
d-cysteine, respectively. These particles with a mean particle size smaller than 2 nm are …
Structural evolution of Au nanoclusters: From planar to cage to tubular motifs
The evolution of structural motifs of gold cluster anions, Au n−, in the size range n= 11–24
has been determined through a comparison of electron diffraction data with density …
has been determined through a comparison of electron diffraction data with density …
Identifying an O2 Supply Pathway in CO Oxidation on Au/TiO2(110): A Density Functional Theory Study on the Intrinsic Role of Water
LM Liu, B McAllister, HQ Ye, P Hu - Journal of the American …, 2006 - ACS Publications
Au catalysis has been one of the hottest topics in chemistry in the last 10 years or so. How
O2 is supplied and what role water plays in CO oxidation are the two challenging issues in …
O2 is supplied and what role water plays in CO oxidation are the two challenging issues in …
Structural study of gold clusters
L **ao, B Tollberg, X Hu, L Wang - The Journal of chemical physics, 2006 - pubs.aip.org
Density functional theory (DFT) calculations were carried out to study gold clusters of up to
55 atoms. Between the linear and zigzag monoatomic Au nanowires, the zigzag nanowires …
55 atoms. Between the linear and zigzag monoatomic Au nanowires, the zigzag nanowires …
Surface chemistry of Au/TiO2: Thermally and photolytically activated reactions
The fascinating particle size dependence to the physical, photophysical, and chemical
properties of gold has motivated thousands of studies focused on exploring the ability of …
properties of gold has motivated thousands of studies focused on exploring the ability of …
Size‐Dependent Structural Evolution and Chemical Reactivity of Gold Clusters
Ground‐state structures and other experimentally relevant isomers of Au15− to Au24−
clusters are determined through joint first‐principles density functional theory and …
clusters are determined through joint first‐principles density functional theory and …