New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and binary metallic nanoclusters

The Journal of Chemical Physics
Hyoung Gyu KimHyuck Mo Lee

Abstract

The basin-hopping Monte Carlo algorithm was modified to more effectively determine a global minimum structure in pure and binary metallic nanoclusters. For a pure metallic Ag55 nanocluster, the newly developed quadratic basin-hopping Monte Carlo algorithm is 3.8 times more efficient than the standard basin-hopping Monte Carlo algorithm. For a bimetallic Ag42Pd13 nanocluster, the new algorithm succeeds in finding the global minimum structure by 18.3% even though the standard basin-hopping Monte Carlo algorithm fails to achieve it.

References

Oct 1, 1987·Proceedings of the National Academy of Sciences of the United States of America·Z Li, H A Scheraga
Feb 18, 1991·Physical Review Letters·F ErcolessiE Tosatti
Aug 28, 1999·Science·D J Wales, H A Scheraga
Apr 12, 2003·Physical Review Letters·F BalettoR Ferrando
Jul 23, 2004·The Journal of Chemical Physics·Lixin ZhanJeff Z Y Chen
Sep 28, 2004·Physical Review Letters·G RossiR Ferrando
Jul 23, 2005·The Journal of Chemical Physics·Lixin ZhanS K Lai
Sep 16, 2005·The Journal of Chemical Physics·Arnaldo RapalloRoy L Johnston
Sep 16, 2005·The Journal of Chemical Physics·Giulia RossiRoy L Johnston
Nov 10, 2005·Journal of the American Chemical Society·Yi GaoXiao Cheng Zeng
May 23, 2006·Proceedings of the National Academy of Sciences of the United States of America·Satya BulusuXiao Cheng Zeng
Oct 25, 2006·The Journal of Chemical Physics·Satya Bulusu, X C Zeng
Oct 14, 2007·Physical Chemistry Chemical Physics : PCCP·Lauro Oliver Paz-BorbónAlessandro Fortunelli

❮ Previous
Next ❯

Citations

Apr 24, 2013·Journal of Molecular Modeling·Xia WuGen-Hua Wu
Aug 21, 2013·Journal of Chemical Information and Modeling·Gustavo G Rondina, Juarez L F Da Silva
Jun 28, 2012·PLoS Computational Biology·Theresa NiederbergerAchim Tresch
Jun 14, 2013·The Journal of Chemical Physics·Zhanghui ChenShushen Li
Oct 9, 2012·The Journal of Chemical Physics·Hainam Do, Nicholas A Besley
Apr 12, 2011·The Journal of Chemical Physics·Maurício J PiotrowskiJuarez L F Da Silva
Sep 12, 2018·Chemical Society Reviews·Lukáš GrajciarPetr Nachtigall
Apr 11, 2019·Physical Chemistry Chemical Physics : PCCP·Samad HajinazarAleksey N Kolmogorov
Jul 17, 2020·Physical Chemistry Chemical Physics : PCCP·F T SilvaB R L Galvão
Mar 14, 2013·Journal of Computational Chemistry·Zhanghui ChenLinwang Wang
Apr 6, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Douglas G De SouzaJuarez L F Da Silva
Nov 22, 2019·Frontiers in Chemistry·Frederico T SilvaJadson C Belchior
May 16, 2018·Physical Review. E·A V ZampetakiP Schmelcher
Nov 30, 2019·The Journal of Chemical Physics·Henrique M CezarJuarez L F Da Silva
Nov 4, 2011·The Journal of Physical Chemistry. a·Xia WuYuanyuan Qiao
Jun 10, 2014·Journal of Chemical Theory and Computation·Yeonjoon KimWoo Youn Kim
Mar 24, 2020·Journal of Chemical Information and Modeling·Rao HuangYu-Hua Wen

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Journal of Chemical Information and Modeling
Gustavo G Rondina, Juarez L F Da Silva
The Journal of Chemical Physics
P J Hsu, S K Lai
The Journal of Chemical Physics
Elisaveta HristovaMichael Springborg
© 2022 Meta ULC. All rights reserved