4.7 Article

Comparison of Taboo Search Methods for Atomic Cluster Global Optimization with a Basin-Hopping Algorithm

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Medicinal

Machine Learning Assisted Clustering of Nanoparticle Structures

Cesare Roncaglia et al.

Summary: We propose a scheme for the automatic clustering of data sets composed of different nanoparticle structures using Machine Learning techniques. By combining a description of NPs based on their atomic environment with unsupervised learning algorithms, we are able to distinguish between different structural motifs. This method improves upon previous results by implementing a more detailed description of NPs, particularly for systems with diverse structures including disorder.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2023)

Article Chemistry, Medicinal

Development of a Structural Comparison Method to Promote Exploration of the Potential Energy Surface in the Global Optimization of Nanoclusters

Geoffrey R. Weal et al.

Summary: A structural comparison method (SCM) was developed to quantify the structural diversity of nanoclusters and implemented into a global optimization algorithm to evaluate and promote exploration of the potential energy surface. The efficiency of the algorithm was benchmarked against known difficult cases for global optimization algorithms, showing success in some cases but hindrance in refining clusters to locate the global minimum.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Article Chemistry, Physical

A theoretical investigation of 38-atom CuPd clusters: the effect of potential parameterisation on structure and segregation

Caitlin A. Casey-Stevens et al.

Summary: By using a genetic algorithm and density functional theory, the study investigates the structure of CuPd clusters and identifies three different stable motif regions. It is confirmed that CuPd clusters tend to form specific structures. Multiple parameterisations of the Gupta potential are used to ensure a comprehensive search for the most stable CuPd clusters.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Review Chemistry, Multidisciplinary

Recent Advances in Electrocatalytic Hydrogen Evolution Using Nanoparticles

Jing Zhu et al.

CHEMICAL REVIEWS (2020)

Article Chemistry, Multidisciplinary

Contrasting motif preferences of platinum and gold nanoclusters between 55 and 309 atoms

Stephanie G. Lambie et al.

NANOSCALE ADVANCES (2019)

Review Physics, Condensed Matter

The atomic simulation environment-a Python library for working with atoms

Ask Hjorth Larsen et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Chemistry, Medicinal

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

Gustavo G. Rondina et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)

Article Chemistry, Physical

Symmetrisation schemes for global optimisation of atomic clusters

Mark T. Oakley et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Quasi-Continuous Interpolation Scheme for Pathways between Distant Configurations

David J. Wales et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Physics, Condensed Matter

Searching for low-energy structures of nanoparticles: a comparison of different methods and algorithms

G. Rossi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Biotechnology & Applied Microbiology

In vivo tumor targeting and spectroscopic detection with surface-enhanced Raman nanoparticle tags

Ximei Qian et al.

NATURE BIOTECHNOLOGY (2008)

Article Chemistry, Physical

Research on unsupported nanoporous gold catalyst for CO oxidation

Caixia Xu et al.

JOURNAL OF CATALYSIS (2007)

Article Physics, Multidisciplinary

Structural relaxation made simple

Erik Bitzek et al.

PHYSICAL REVIEW LETTERS (2006)

Article Chemistry, Physical

Global optimization by excitable walkers

Giulia Rossi et al.

CHEMICAL PHYSICS LETTERS (2006)

Review Physics, Applied

Applications of magnetic nanoparticles in biomedicine

QA Pankhurst et al.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2003)

Article Materials Science, Multidisciplinary

Surface-reconstructed icosahedral structures for lead clusters

SC Hendy et al.

PHYSICAL REVIEW B (2002)

Article Chemistry, Physical

Crossover among structural motifs in transition and noble-metal clusters

F Baletto et al.

JOURNAL OF CHEMICAL PHYSICS (2002)