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Structure and Polarizability of Small (GaAs)n Clusters (n= 2, 3, 4, 5, 6, and 8) 小(GaAs)n簇(n= 2、3、4、5、6和8)的结构和极化率
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006779194088
P. Karamanis, D. Bégué, C. Pouchan
{"title":"Structure and Polarizability of Small (GaAs)n Clusters (n= 2, 3, 4, 5, 6, and 8)","authors":"P. Karamanis, D. Bégué, C. Pouchan","doi":"10.1163/157404006779194088","DOIUrl":"https://doi.org/10.1163/157404006779194088","url":null,"abstract":"We studied the structure and polarizability of small stoichiometric gallium arsenide clusters (GaAs)n (n= 2, 3, 4, 5, 6 and 8) with conventional ab-initio and density functional methods relying on correlation consistent large-core relativistic pseudo potential basis set. Our results show that computations based on those basis sets yield reasonable results compared to all electron basis sets and the polarizability/atom of small gallium arsenide clusters up to the octamer, is predicted to be larger than the Clausius-Mosotti bulk value.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"1 1","pages":"255-258"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83145373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
Investigations of Nonlinear Forces in Metal Cutting 金属切削非线性力的研究
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006777491945
E. Stone, A. Askari, H. Tat
{"title":"Investigations of Nonlinear Forces in Metal Cutting","authors":"E. Stone, A. Askari, H. Tat","doi":"10.1163/157404006777491945","DOIUrl":"https://doi.org/10.1163/157404006777491945","url":null,"abstract":"During chatter in metal cutting the tool vibration would cause a variation in \"effective\" rake angle of the cutter, generating a force variation that depends on penetration rate: a kind of process damping. This effect is examined for forces computed both from a theoretical Merchant-type model, and from a numerical database of forces for metal cutting constructed from a suite of AdvantEdge simulations. Since the tool can potential vibrate at any angle relative to the workpiece, the forces for varying angle of vibration were computed, and the dynamic stability consequences considered. It is found that the two models lead to similar forces for varying vibration angle, at least through first order. Depending on the vibration angle the force will either increase or decrease with both chip load and penetration rate, reflecting the difference in the effect on the chipload and cutting speed with varying vibration direction. Second order terms in penetration rate were different in the two formulations, possibly a result of approximations used in the calculations involved in the Merchant formulation. Dynamically this means that the linear stability of each vibration angle is the similar for the two models, while the differences in nonlinear terms results in differences in the type Hopf bifurcation observed upon loss of stability.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"22 1","pages":"59-79"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82503741","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Geometry Optimization of ZnnCdm and (AlTiNi)n Clusters by the Modified Diffusion Monte Carlo Method 基于改进扩散蒙特卡罗方法的ZnnCdm和(AlTiNi)n簇的几何优化
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006779194114
N. Dugan, S. Erkoç
{"title":"Geometry Optimization of ZnnCdm and (AlTiNi)n Clusters by the Modified Diffusion Monte Carlo Method","authors":"N. Dugan, S. Erkoç","doi":"10.1163/157404006779194114","DOIUrl":"https://doi.org/10.1163/157404006779194114","url":null,"abstract":"General information about the problem of determining ground-state geometries of atomic clusters has been given. Modified diffusion Monte Carlo (MDMC) method which was recently developed for this problem has been reviewed. A technique, called the rotation operation, has been proposed to escape from local minima. Information about empirical potential energy functions, used in the computations, has been given. Binding energy results for ZnnCdm and (AlTiNi)n clusters obtained by the combination of the MDMC method and the rotation operation have been presented and these results have been compared with the molecular dynamics (MD) results. Efficiency of the method has been investigated by comparing the results and the computation times with the results of the single walker MDMC method - rotation operation combination.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"11 1","pages":"221-231"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80415036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
An analysis of discretisations of inverse diffusion equations 反扩散方程的离散分析
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006778330861
M. Breuß
{"title":"An analysis of discretisations of inverse diffusion equations","authors":"M. Breuß","doi":"10.1163/157404006778330861","DOIUrl":"https://doi.org/10.1163/157404006778330861","url":null,"abstract":"We discuss some important issues arising when approximating numerically stabilised inverse diffusion processes. We prove rigorously the necessity of a minmod-type stabilisation. Furthermore, we give rigorously verified assertions concerning the occurence of undesirable staircasing aka terracing artefacts. The theoretical results are supplemented by numerical tests.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"80 1","pages":"117-129"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90145559","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Understanding Normal Modes of Molecules and Clusters 理解分子和团簇的正常模式
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006779194178
W. Hug
{"title":"Understanding Normal Modes of Molecules and Clusters","authors":"W. Hug","doi":"10.1163/157404006779194178","DOIUrl":"https://doi.org/10.1163/157404006779194178","url":null,"abstract":"Traditional methods for characterizing molecular vibrations were developed for small molecules and are not well suited for understanding nuclear motions of large molecules and of clusters. We present a procedure based on representing normal modes, including translations and rotations, as vectors in 3N dimensional space, where N is the number of nuclei. Double-contracting dyads formed from them allows for a quantitative definition of the overlap and the similarity of nuclear motions of whole molecules, of clusters of molecules, and of arbitrary fragments.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"15 1","pages":"251-254"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75500602","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Theoretical Design of Optical Switches Using the Spin Transition Phenomenon 利用自旋跃迁现象的光开关理论设计
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006779194150
J. Henriksson, Susanna Nyrell, P. Norman
{"title":"Theoretical Design of Optical Switches Using the Spin Transition Phenomenon","authors":"J. Henriksson, Susanna Nyrell, P. Norman","doi":"10.1163/157404006779194150","DOIUrl":"https://doi.org/10.1163/157404006779194150","url":null,"abstract":"The spin characteristics of octahedrically coordinated Fe(II) compounds are determined from first-principles quantum chemical calculations. Four novel Fe(II) spin transition materials are suggested ...","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"1 1","pages":"237-249"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82969138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Invited Paper: Theoretical Studies on Molecular Recognition and Self-Assembly 特邀论文:分子识别与自组装的理论研究
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006779194169
Sunwoo Kang, Shihai Yan, J. Lee
{"title":"Invited Paper: Theoretical Studies on Molecular Recognition and Self-Assembly","authors":"Sunwoo Kang, Shihai Yan, J. Lee","doi":"10.1163/157404006779194169","DOIUrl":"https://doi.org/10.1163/157404006779194169","url":null,"abstract":"Supramolecular chemistry now has become a central part of the research activities. Basically, it mostly concerns molecular recognition and self aggregation by non-covalent weak intermolecular interactions, such as hydrogen bonding, π-π stacking, and van der Waals interactions. The computational applications on such large systems are limited for their structural complexity. Several examples of the computational approaches to understand molecular recognition and self-aggregation are discussed. Firstly, bifunctional (fluorescence and visible light absorption) anion sensing mechanism is supported by the DFT calculations. Secondly, an experimentally observed selective recognition of Cu2+ by an azobenzene-appended receptor, which can exhibit Cu2+ selectivity by color change, is discussed based on computational approach. Finally, the intermolecular interaction, which is useful for predicting the self-assembled structures, can be understood by replicating the monomer unit and manipulating the translation and rotation.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"79 1","pages":"165-175"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76033101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Theoretical Modeling of the N-H and N-D Stretching Bands of Hydrogen-Bonded 1-Methylthymine Crystal and Its Deuterated Form 氢键1-甲基胸腺胺晶体及其氘化形态的N-H和N-D伸展带的理论建模
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006779194141
M. Boczar, Łukasz Boda, M. Wójcik
{"title":"Theoretical Modeling of the N-H and N-D Stretching Bands of Hydrogen-Bonded 1-Methylthymine Crystal and Its Deuterated Form","authors":"M. Boczar, Łukasz Boda, M. Wójcik","doi":"10.1163/157404006779194141","DOIUrl":"https://doi.org/10.1163/157404006779194141","url":null,"abstract":"Theoretical model for vibrational interactions in the hydrogen bonds in molecular crystals with four molecules forming two centrosymmetric dimers in the unit cell is presented. The model takes into account anharmonic-type couplings between the high-frequency N-H(D) and the low-frequency N…O stretching vibrations in each hydrogen bond, resonance interactions (Davydov coupling) between equivalent hydrogen bonds in each dimer, resonance interdimer interactions within an unit cell and Fermi resonance between the N-H(D) stretching fundamental and the first overtone of the N-H(D) in-plane bending vibrations. The vibrational Hamiltonian, selection rules, and expressions for the integral properties of an absorption spectrum are derived. The model is used for theoretical simulation of the νs stretching bands of 1-methylthymine and its ND derivative at 300 K. The effect of deuteration is successfully reproduced by our model.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"8 1","pages":"205-219"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78993620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
An algorithm for optical flow computation based on a quasi-interpolant operator 基于准插值算子的光流计算算法
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006777491954
E. Francomano, C. Lodato, S. Lopes, A. Tortorici
{"title":"An algorithm for optical flow computation based on a quasi-interpolant operator","authors":"E. Francomano, C. Lodato, S. Lopes, A. Tortorici","doi":"10.1163/157404006777491954","DOIUrl":"https://doi.org/10.1163/157404006777491954","url":null,"abstract":"A fundamental problem in the processing of image sequences is the computation of the velocity field of the apparent motion of brightness patterns usually referred to optical flow. In this paper a novel optical flow estimator based on a bivariate quasi-interpolant operator is presented. Namely, a non linear minimizing technique has been employed to compute the velocity vectors by modeling the flow field with a 2D quasi-interpolant operator based on centered cardinal B-spline functions. In this way an efficient computational scheme for optical flow estimate is provided. In addition the large solving linear systems involved in the process are sparse. Experiments on several image sequences have been carried out in order to investigate the performance of the optical flow estimator.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"174 1","pages":"93-106"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72734936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
Rules for Migrating from Entity Relationship (ER) Diagrams to Object Relationship (OR) Diagrams 从实体关系图迁移到对象关系图的规则
Soft Computing Letters Pub Date : 2006-03-06 DOI: 10.1163/157404006779194123
S. Bagui
{"title":"Rules for Migrating from Entity Relationship (ER) Diagrams to Object Relationship (OR) Diagrams","authors":"S. Bagui","doi":"10.1163/157404006779194123","DOIUrl":"https://doi.org/10.1163/157404006779194123","url":null,"abstract":"In this paper, we provide detailed mapping rules (a methodology) to convert an ER schema into an object relationship (OR) schema. The mapping rules are presented in a manner that will keep as much of the semantics of the database intact, in order to smoothen the important step of data migration from an ER schema to an OR schema. This OR schema should also serve as a conceptual design tool for object-oriented data models, very much like the ER diagrams are a conceptual design tool for relational databases. Since we are mainly discussing the conversion from an ER model to an OR model, we are limiting the discussion in this paper to the structural aspects of the OR model.","PeriodicalId":101169,"journal":{"name":"Soft Computing Letters","volume":"28 1","pages":"177-191"},"PeriodicalIF":0.0,"publicationDate":"2006-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75982026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
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