Global optimization of chemical cluster structures: Methods, applications, and challenges
Chemical clusters are relevant to many applications in catalysis, separations, materials, and
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …
Density functional theory investigation of , , and 13-atom metal clusters
The knowledge of the atomic structure of clusters composed by few atoms is a basic
prerequisite to obtain insights into the mechanisms that determine their chemical and …
prerequisite to obtain insights into the mechanisms that determine their chemical and …
TGMin: A global-minimum structure search program based on a constrained basin-hop** algorithm
In this article, we introduce Tsinghua Global Minimum (TGMin) as a new program for the
global minimum searching of geometric structures of gas-phase or surface-supported atomic …
global minimum searching of geometric structures of gas-phase or surface-supported atomic …
Transmembrane Structures for Alzheimer's Aβ1−42 Oligomers
We model oligomers of the Alzheimer's amyloid β-peptide Aβ1− 42 in an implicit membrane
to obtain insight into the mechanism of amyloid toxicity. It has been suggested that Aβ …
to obtain insight into the mechanism of amyloid toxicity. It has been suggested that Aβ …
Revised basin-hop** Monte Carlo algorithm for structure optimization of clusters and nanoparticles
Suggestions for improving the Basin-Hop** Monte Carlo (BHMC) algorithm for unbiased
global optimization of clusters and nanoparticles are presented. The traditional basin …
global optimization of clusters and nanoparticles are presented. The traditional basin …
A particle swarm optimization algorithm with random learning mechanism and Levy flight for optimization of atomic clusters
B Yan, Z Zhao, Y Zhou, W Yuan, J Li, J Wu… - Computer Physics …, 2017 - Elsevier
Swarm intelligence optimization algorithms are mainstream algorithms for solving complex
optimization problems. Among these algorithms, the particle swarm optimization (PSO) …
optimization problems. Among these algorithms, the particle swarm optimization (PSO) …
Recent progresses of global minimum searches of nanoclusters with a constrained Basin-Hop** algorithm in the TGMin program
Finding the global minima of nanoclusters is of great importance in cluster science and
nanoscience. We have developed an efficient global minimum search program, named …
nanoscience. We have developed an efficient global minimum search program, named …
Active and Transfer Learning of High-Dimensional Neural Network Potentials for Transition Metals
B Varughese, S Manna, TD Loeffler… - … Applied Materials & …, 2024 - ACS Publications
Classical molecular dynamics (MD) simulations represent a very popular and powerful tool
for materials modeling and design. The predictive power of MD hinges on the ability of the …
for materials modeling and design. The predictive power of MD hinges on the ability of the …
Active learning a neural network model for gold clusters & bulk from sparse first principles training data
Small metal clusters are of fundamental scientific interest and of tremendous significance in
catalysis. These nanoscale clusters display diverse geometries and structural motifs …
catalysis. These nanoscale clusters display diverse geometries and structural motifs …
A database of low-energy atomically precise nanoclusters
The chemical and structural properties of atomically precise nanoclusters are of great
interest in numerous applications, but the structures of the clusters can be computationally …
interest in numerous applications, but the structures of the clusters can be computationally …