DFT quantum chemical computations have been carried out at the B3LYP/6-31G (d) level. Full geometry optimization has been performed and equilibrium geometries for a new series of phenyl thiazoles have been located. Ground state electronic properties, charge density distributions, dipole moments and its components have been calculated and reported. Effect of substituents on the geometry and on the polarization of the studied series of compounds are analyzed and discussed. Some structural features have been pinpointed to underline the affinity and selectivity of the studied compounds as adenosine A3-receptor antagonists. Results of the present work indicate that activity towards A3 receptor sites is directly correlated with both of the polarity and the co-planarity of the thiazole.
{"title":"Electronic Structure of some A3 Adenosine-Receptor Antagonist - - A Structure Activity Relationship","authors":"R. Hilal, M. Shibl, Moteaa El-Deftar","doi":"10.4236/jqis.2011.11004","DOIUrl":"https://doi.org/10.4236/jqis.2011.11004","url":null,"abstract":"DFT quantum chemical computations have been carried out at the B3LYP/6-31G (d) level. Full geometry optimization has been performed and equilibrium geometries for a new series of phenyl thiazoles have been located. Ground state electronic properties, charge density distributions, dipole moments and its components have been calculated and reported. Effect of substituents on the geometry and on the polarization of the studied series of compounds are analyzed and discussed. Some structural features have been pinpointed to underline the affinity and selectivity of the studied compounds as adenosine A3-receptor antagonists. Results of the present work indicate that activity towards A3 receptor sites is directly correlated with both of the polarity and the co-planarity of the thiazole.","PeriodicalId":415657,"journal":{"name":"J. Quantum Inf. Sci.","volume":"729 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2011-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121804911","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}
In the present work, and along the lines of Hermann, ScR theory is applied to a finite one-dimensional square well potential problem. The aim is to show that scale relativity theory can reproduce quantum mechanical results without employing the Schrodinger equation. Some mathematical difficulties that arise when obtaining the solution to this problem were overcome by utilizing a novel mathematical connection between ScR theory and the well-known Riccati equation. Computer programs were written using the standard MATLAB 7 code to numerically simulate the behavior of the quantum particle in the above potential utilizing the solutions of the fractal equations of motion obtained from ScR theory. Several attempts were made to fix some of the parameters in the numerical simulations to obtain the best possible results in a practical computer CPU time within limited local computer facilities [1,2]. Comparison of the present results with the corresponding results obtained from conventional quantum mechanics by solving the Schrodinger equation, shows very good agreement. This agreement was improved further by optimizing the parameters used in the numerical simulations [1,3]. This represents a new example where scale relativity theory, based on a fractal space-time concept, can accurately reproduce quantum mechanical results without invoking the Schrodinger equation.
{"title":"Application of Scale Relativity (ScR) Theory to the Problem of a Particle in a Finite One-Dimensional Square Well (FODSW) Potential","authors":"S. N. T. Al-Rashid, M. A. Habeeb, Khalid A. Ahmad","doi":"10.4236/jqis.2011.11002","DOIUrl":"https://doi.org/10.4236/jqis.2011.11002","url":null,"abstract":"In the present work, and along the lines of Hermann, ScR theory is applied to a finite one-dimensional square well potential problem. The aim is to show that scale relativity theory can reproduce quantum mechanical results without employing the Schrodinger equation. Some mathematical difficulties that arise when obtaining the solution to this problem were overcome by utilizing a novel mathematical connection between ScR theory and the well-known Riccati equation. Computer programs were written using the standard MATLAB 7 code to numerically simulate the behavior of the quantum particle in the above potential utilizing the solutions of the fractal equations of motion obtained from ScR theory. Several attempts were made to fix some of the parameters in the numerical simulations to obtain the best possible results in a practical computer CPU time within limited local computer facilities [1,2]. Comparison of the present results with the corresponding results obtained from conventional quantum mechanics by solving the Schrodinger equation, shows very good agreement. This agreement was improved further by optimizing the parameters used in the numerical simulations [1,3]. This represents a new example where scale relativity theory, based on a fractal space-time concept, can accurately reproduce quantum mechanical results without invoking the Schrodinger equation.","PeriodicalId":415657,"journal":{"name":"J. Quantum Inf. Sci.","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2011-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127115337","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}
In this paper we investigate the global property of the states constructed through superposition of many states by using the concept of incomparability under LOCC as the inherent property of the states. In our work we are able to form a bridge between comparable and incomparable classes of states through linear superposition of a states and the concept of strong incomparability criterian under LOCC. PACS number(s): 03.67.Hk, 03.65.Ud, 03.65.Ta, 03.67.–a, 89.70+c.
{"title":"Incomparability Through Superposition of Many States under LOCC","authors":"Amit Bhar, S. P. Sinha","doi":"10.4236/jqis.2011.11001","DOIUrl":"https://doi.org/10.4236/jqis.2011.11001","url":null,"abstract":"In this paper we investigate the global property of the states constructed through superposition of many states by using the concept of incomparability under LOCC as the inherent property of the states. In our work we are able to form a bridge between comparable and incomparable classes of states through linear superposition of a states and the concept of strong incomparability criterian under LOCC. PACS number(s): 03.67.Hk, 03.65.Ud, 03.65.Ta, 03.67.–a, 89.70+c.","PeriodicalId":415657,"journal":{"name":"J. Quantum Inf. Sci.","volume":"35 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2011-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130862273","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}
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