A random tunneling algorithm for the structural optimization problem
文献信息
Haiyan Jiang, Wensheng Cai, Xueguang Shao
Based on the concept of subenergy transformation and the terminal repeller in the terminal repeller unconstrained subenergy tunneling (TRUST) algorithm, a global optimization algorithm, called the random tunneling algorithm (RTA), is proposed. RTA is a two-phase optimization method in which a global phase is carried out by random tunneling and a local phase by gradient optimization with the BFGS method. In RTA, the population of start points is generated randomly, and the similarity checking is performed during the cycles of the two phases. RTA was compared with other well-known stochastic methods in the optimization of the standard test functions. The potential energy function of Lennard-Jones clusters was also selected as an instance to investigate the performance of the RTA in high-dimensional optimization. All the global minima of LJ clusters containing up to 100 atoms were successfully located. The results indicate that RTA may be a good tool for the structural optimization problem.
相关文献
Facile fabrication of composites of platinum nanoparticles and amorphous carbon films by catalyzed carbonization of cellulose fibers
Junhui He, Toyoki Kunitake, Aiko Nakao
DOI: 10.1039/B314407K
Synthesis of new thermotropic liquid crystalline polyurethanes containing biphenyl mesogens using a novel AB-type self-polycondensation
T. Ranganathan, C. Ramesh, Anil Kumar
DOI: 10.1039/B312826A
Surface energy and surface area measurements by 19F MAS NMR of adsorbed trifluoroacetic acid
Vitaliy L. Budarin, James H. Clark, Stewart J. Tavener
DOI: 10.1039/B315005D
Thioglycosynthases: double mutant glycosidases that serve as scaffolds for thioglycoside synthesis
Jennifer Marles, R. Antony J. Warren
DOI: 10.1039/B313155F
Fabrication of two-dimensionally ordered macroporous silica materials with controllable dimensions
Mandakini Kanungo, Maryanne M. Collinson
DOI: 10.1039/B311936J
Novel imprinted soluble microgels with hydrolytic catalytic activity
Stacey C. Maddock, Pamela Pasetto, Marina Resmini
DOI: 10.1039/B312631E
Fast, long-range electron-transfer reactions of a ‘blue’ copper protein coupled non-covalently to an electrode through a stilbenyl thiolate monolayer
Paul L. Burn, Graham R. Webster
DOI: 10.1039/B312936E
Use and recovery of a homogeneous catalyst with carbon dioxide as a solubility switch
Christopher D. Ablan, Jason P. Hallett, Kevin N. West, Rebecca S. Jones, Charles A. Eckert, Charles L. Liotta, Philip G. Jessop
DOI: 10.1039/B311146F
Mesoporous silica with Ia3d cubic structure and good thermal stability
Jiebin Pang, J. Eric Hampsey, Qingyuan Hu, Zhiwang Wu, Vijay T. John, Yunfeng Lu
DOI: 10.1039/B316501A
Insights into the reactivity and structure of silylene phosphonium ions
Rudolf Pietschnig
DOI: 10.1039/B315001A
您可能还喜欢
如何处理含有顺-二(2,2'-联吡啶)二氯化钌(II)二水合物(CAS号:67776-38-9)的废料?
处理含有该化合物的废料时,应先收集并分类,然后根据其危险特性选择合适的处理方法。推荐采用焚烧或由专业机构进行安全处理,以确保符合环保法规的要求。处理过程中应佩戴...
4-amino-2-bromo-3-iodopyridine(CAS号:1300750-77-9)的市场或研究趋势如何?
4-氨基-2-溴-3-碘吡啶主要应用于药物合成和研究领域,尤其是在抗病毒和抗癌药物的研发中。随着新型药物的需求增加,该化合物的研究趋势较好。市场方面,由于其特殊...
4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)的市场或研究趋势如何?
当前,4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)在医药和化工领域有一定的应用。随着药物研发的进展,该化合物在新型药物设计中的应用可能增加...
庚a氟-1-(1-碘-1,2,2,2-四氟乙氧基)丙烷(CAS号:107432-46-2)的市场或研究趋势如何?
该化合物目前主要用于特定的工业应用,如氟聚合物的合成。市场趋势显示,由于其独特的结构和性能,未来可能在新型氟材料和特种化学品领域有更多的应用。研究趋势方面,主要...
在合成中是否有Propargyl-PEG13-bromide(CAS号:2055105-25-2)的替代品?
可以考虑使用1,3-丁二烯-1-炔-3-基-聚乙二醇-13-溴化物作为Propargyl-PEG13-bromide的替代品,因为两者在结构上相似,均可用于合成...
2-氨基-6-甲氧基嘌呤(CAS号:20535-83-5)安全吗?
2-氨基-6-甲氧基嘌呤在正常使用条件下相对安全,但在操作时仍需注意防护措施,如佩戴手套和护目镜,避免吸入或接触皮肤和眼睛。
2-甲基-3-溴苯乙酸乙酯(CAS号:1261862-72-9)适用哪些法规指南?
该化合物根据其化学性质和潜在危害,可能适用于GHS(全球化学品统一分类和标签制度)的分类标准。具体分类需依据其毒性和燃烧危险性进行评估。此外,欧洲化学品管理局(...
4,4-二甲基吡咯烷-3-羧酸盐酸盐(CAS号:1351343-41-3)应用于哪些行业?
4,4-二甲基吡咯烷-3-羧酸盐酸盐在医药、聚合物和传感器领域有应用。在医药领域,它可以作为某些药物的中间体;在聚合物领域,它可用作某些聚合物的稳定剂;在传感器...
处理5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside(CAS号:149998-39-0)时应注意哪些实验室安全事项?
处理该化合物时应注意使用个人防护装备(如手套、护目镜和实验服),在通风橱中操作。避免直接接触皮肤和吸入,泄漏时应立即清理并使用适当的吸收材料。参考安全数据表(S...
7-甲基-1,2,3,4-四氢-吖啶-9-甲酸(CAS号:345621-27-4)的市场或研究趋势如何?
该化合物在医药研究中具有潜在应用价值,特别是在抗癌药物研发方面。随着研究的深入,对其合成方法的优化和生物活性的进一步探索将成为研究热点。
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide, acetate (salt) (9CI) structure L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide, acetate (salt) (9CI) structure](https://cnstatic.chemtradehub.com/structs/177/177943-89-4-6312.webp)

![[3-Chloro-5-(diethylcarbamoyl)phenyl]boronic acid structure [3-Chloro-5-(diethylcarbamoyl)phenyl]boronic acid structure](https://cnstatic.chemtradehub.com/structs/957/957120-59-1-febc.webp)

![4-Nitrophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-isoleucinate structure 4-Nitrophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-isoleucinate structure](https://cnstatic.chemtradehub.com/structs/169/16948-38-2-c88f.webp)