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On the performance of local coupled cluster theory at the complete basis set limit 局部耦合聚类理论在完全基集极限下的性能
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.45
F. R. Bennett
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引用次数: 0
Symmetry-polarized unresticted Hartree-Fock approach to transition metals in solids 固体中过渡金属的对称极化无限制Hartree-Fock方法
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.48
E. G Noda, V. S Goroshkov
{"title":"Symmetry-polarized unresticted Hartree-Fock approach to transition metals in solids","authors":"E. G Noda, V. S Goroshkov","doi":"10.1002/ejtc.48","DOIUrl":"https://doi.org/10.1002/ejtc.48","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"337-364"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.48","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90133975","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Conformational study of fentanyl and its analogs.1. Conformational space of the N‐phenethyl substituent 芬太尼及其类似物的构象研究。N -苯基取代基的构象空间
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/EJTC.29
L. Dos̆en‐Mićović, G. Roglic, I. Mićović, M. Ivanovic
{"title":"Conformational study of fentanyl and its analogs.1. Conformational space of the N‐phenethyl substituent","authors":"L. Dos̆en‐Mićović, G. Roglic, I. Mićović, M. Ivanovic","doi":"10.1002/EJTC.29","DOIUrl":"https://doi.org/10.1002/EJTC.29","url":null,"abstract":"The computational method, based on molecular mechanics, with Monte Carlo type searching in dihedral angle space, was applied to the study of seven physiologically highly active fentanyl analogs, with different substituents in a phenethyl side chain. The low energy regions of the conformational space of these molecules have been compared in an effort to establish the receptor-recognized conformation of a phenethyl side chain, and to explain the mechanisms by which a hydroxyl substituent increases potency of the fentanyl analogs. It has been found that the extended conformation of a phenethyl side chain is the only one available to all the active analogs of fentanyl. Activities of the compounds with alkyl substituents in the phenethyl side chain correlate with their hydrophobicities. A hydroxyl substituent affects potency by reducing the flexibility of the phenethyl side chain, by reducing the energy difference between the global minimum and the receptor-recognized conformation and by specific interactions with the receptor.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"31 1","pages":"199-210"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88386939","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: 7
Solids modeled by ab initio crystal field methods. Part 14. Structure of four polymorphic forms of sulfapyridine 用从头算晶体场方法模拟固体。部分14。磺胺吡啶四种多晶型的结构
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.41
K. Franckaerts, A. Peeters, A. T. H. Lenstra, C. Van Alsenoy
{"title":"Solids modeled by ab initio crystal field methods. Part 14. Structure of four polymorphic forms of sulfapyridine","authors":"K. Franckaerts, A. Peeters, A. T. H. Lenstra, C. Van Alsenoy","doi":"10.1002/ejtc.41","DOIUrl":"10.1002/ejtc.41","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"96-108"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.41","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81811246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Theoretical study on electronic structures of oxygenated dipoles and mechanisms of ozonolysis reactions 氧偶极子电子结构及臭氧分解反应机理的理论研究
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.52
Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito
{"title":"Theoretical study on electronic structures of oxygenated dipoles and mechanisms of ozonolysis reactions","authors":"Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito","doi":"10.1002/ejtc.52","DOIUrl":"https://doi.org/10.1002/ejtc.52","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"236-252"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.52","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91839788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Normal mode analysis of a nucleic acid with flexible furanose rings in dihedral angle space 二面角空间中具有柔性呋喃糖环的核酸的正态分析
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/EJTC.21
M. Tomimoto, A. Kitao, N. Go
{"title":"Normal mode analysis of a nucleic acid with flexible furanose rings in dihedral angle space","authors":"M. Tomimoto, A. Kitao, N. Go","doi":"10.1002/EJTC.21","DOIUrl":"https://doi.org/10.1002/EJTC.21","url":null,"abstract":"Normal mode analysis in dihedral angle space is performed for a nucleic acid. In the analysis, the conformational change of a flexible sugar ring, so-called pseudo-rotational motion, is treated by a pseudo-rotation variable. This treatment in dihedral angle space allows the rings to be either flexible or rigid. Comparison of normal mode analyses with and without the pseudo-rotational motions has revealed a significant influence of the flexibility of the sugar rings on the static and dynamic conformation of nucleic acids. Assumed rigidity of sugar rings leads to a significant deviation of the minimum energy conformation and disappearance of some collective motions which are necessary to account for a high fraction of atomic fluctuations. Normal mode analysis in Cartesian coordinate space is also performed for the same nucleic acid. It is found that modes with frequencies below 20 cm−1 have 80% of the contribution of the total mean-square atomic fluctuation and are represented dominantly by motions caused by dihedral angles and pseudo-rotations only. This indicates that low-frequency modes from both analyses in dihedral angle space and in Cartesian coordinate space span the same subspace. Consequently, normal mode analysis in dihedral angle space, including pseudo-rotation variables, can be applied to nucleic acids in order to determine and characterize their dynamics.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"5 1","pages":"122-134"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75604241","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
Explicit formulae for integrals of s and p type GTFs s型和p型gtf积分的显式公式
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.36
C. A Baxter, D. B Cook
{"title":"Explicit formulae for integrals of s and p type GTFs","authors":"C. A Baxter, D. B Cook","doi":"10.1002/ejtc.36","DOIUrl":"10.1002/ejtc.36","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"66-70"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.36","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73234098","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Ab initio study on fullerene C44 and its hydrogenates 富勒烯C44及其氢化物的从头算研究
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.38
M. Lin, M. Chen, Q. Zhang, Y.-N. Chiu, S.-T. Lai
{"title":"Ab initio study on fullerene C44 and its hydrogenates","authors":"M. Lin, M. Chen, Q. Zhang, Y.-N. Chiu, S.-T. Lai","doi":"10.1002/ejtc.38","DOIUrl":"10.1002/ejtc.38","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"109-117"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.38","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73706947","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
CD-ROM Version 1.0, Tables of Integrals, Series and Products, Fifth Edition by I.S. Gradshteyn and I.M. Ryzhik edited by Alan Jeffery. Academic Press (1996) price $79.95 CD-ROM版本1.0，积分表，级数和乘积，第五版，由I.S. Gradshteyn和I.M. Ryzhik编辑，Alan Jeffery。学术出版社(1996)，售价79.95美元
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.57
A. Hinchliffe
{"title":"CD-ROM Version 1.0, Tables of Integrals, Series and Products, Fifth Edition by I.S. Gradshteyn and I.M. Ryzhik edited by Alan Jeffery. Academic Press (1996) price $79.95","authors":"A. Hinchliffe","doi":"10.1002/ejtc.57","DOIUrl":"https://doi.org/10.1002/ejtc.57","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"253-254"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.57","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91561011","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Metal-ligand interactions of the Cu-NO complex at the ground and low-lying excited states: an ab initio MO study Cu-NO配合物在基态和低洼激发态的金属-配体相互作用:从头算MO研究
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.55
H. Tachikawa, T. Iyama, T. Hamabayashi
{"title":"Metal-ligand interactions of the Cu-NO complex at the ground and low-lying excited states: an ab initio MO study","authors":"H. Tachikawa, T. Iyama, T. Hamabayashi","doi":"10.1002/ejtc.55","DOIUrl":"https://doi.org/10.1002/ejtc.55","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"263-267"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.55","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91816026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
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