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Calculation of mineral properties with the electron gas model 用电子气体模型计算矿物性质
Molecular Engineering Pub Date : 1996-03-01 DOI: 10.1007/BF00161723
R. Gordon, D. Lacks
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引用次数: 0
High pressure studies of Mantle minerals by ab initio variable cell shape molecular dynamics 用从头算变细胞形状分子动力学研究地幔矿物的高压
Molecular Engineering Pub Date : 1996-03-01 DOI: 10.1007/0-306-46933-2_2
R. Wentzcovitch, Geoffrey D. Price
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引用次数: 6
Molecular dynamics simulation of silicate glasses 硅酸盐玻璃的分子动力学模拟
Molecular Engineering Pub Date : 1996-03-01 DOI: 10.1007/BF00161727
A. Cormack, Yuan Cao
{"title":"Molecular dynamics simulation of silicate glasses","authors":"A. Cormack, Yuan Cao","doi":"10.1007/BF00161727","DOIUrl":"https://doi.org/10.1007/BF00161727","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"29 1","pages":"183-227"},"PeriodicalIF":0.0,"publicationDate":"1996-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83021695","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: 69
Amino-modified silicate gels prepared by sol-gel processing as metal-ion sorbents 溶胶-凝胶法制备氨基改性硅酸盐凝胶作为金属离子吸附剂
Molecular Engineering Pub Date : 1995-12-01 DOI: 10.1007/BF01004019
A. Kłonkowski, T. Widernik, B. Grobelna
{"title":"Amino-modified silicate gels prepared by sol-gel processing as metal-ion sorbents","authors":"A. Kłonkowski, T. Widernik, B. Grobelna","doi":"10.1007/BF01004019","DOIUrl":"https://doi.org/10.1007/BF01004019","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"57 1","pages":"381-389"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84429151","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
Quantum-chemical Structure-Activity Relationships in carbamate insecticides 氨基甲酸酯类杀虫剂的量子化学构效关系
Molecular Engineering Pub Date : 1995-12-01 DOI: 10.1007/BF01004020
J. Gómez-Jeria, Mario Ojeda-Vergara, Carlos Donoso-Espinoza
{"title":"Quantum-chemical Structure-Activity Relationships in carbamate insecticides","authors":"J. Gómez-Jeria, Mario Ojeda-Vergara, Carlos Donoso-Espinoza","doi":"10.1007/BF01004020","DOIUrl":"https://doi.org/10.1007/BF01004020","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"25 1","pages":"391-401"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73662840","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: 13
Electronic properties of inorganic benzenes 无机苯的电子性质
Molecular Engineering Pub Date : 1995-12-01 DOI: 10.1007/BF01004015
D. Hammoutène, G. Boucekkine, A. Boucekkine, G. Berthier
{"title":"Electronic properties of inorganic benzenes","authors":"D. Hammoutène, G. Boucekkine, A. Boucekkine, G. Berthier","doi":"10.1007/BF01004015","DOIUrl":"https://doi.org/10.1007/BF01004015","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"121 1","pages":"339-345"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77169273","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
Photochromic and thermochromic anils 光致变色和热致变色动物
Molecular Engineering Pub Date : 1995-12-01 DOI: 10.1007/BF01004014
E. Hadjoudis
{"title":"Photochromic and thermochromic anils","authors":"E. Hadjoudis","doi":"10.1007/BF01004014","DOIUrl":"https://doi.org/10.1007/BF01004014","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"48 1","pages":"301-337"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75252530","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: 136
Reaction field method for the molecular orientation potential in an anisotropic medium 各向异性介质中分子取向势的反应场法
Molecular Engineering Pub Date : 1995-12-01 DOI: 10.1007/BF01004018
S. Ishikawa, N. Koide
{"title":"Reaction field method for the molecular orientation potential in an anisotropic medium","authors":"S. Ishikawa, N. Koide","doi":"10.1007/BF01004018","DOIUrl":"https://doi.org/10.1007/BF01004018","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"12 1","pages":"371-379"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82933276","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
Electronic structure and polarizabilities of some heterocycles: I. Hydroxypyrazoles and related systems 杂环化合物的电子结构和极化性:1 .羟基吡唑及其相关体系
Molecular Engineering Pub Date : 1995-12-01 DOI: 10.1007/BF01004016
G. Neykov, V. Enchev, V. Monev, I. Kanev
{"title":"Electronic structure and polarizabilities of some heterocycles: I. Hydroxypyrazoles and related systems","authors":"G. Neykov, V. Enchev, V. Monev, I. Kanev","doi":"10.1007/BF01004016","DOIUrl":"https://doi.org/10.1007/BF01004016","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"51 24","pages":"347-361"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91402136","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
Calculation of static hyperpolarisabilities of donor-acceptor systems using a desktop molecular modelling package 使用桌面分子建模包计算供体-受体系统的静态超极化
Molecular Engineering Pub Date : 1995-12-01 DOI: 10.1007/BF01004017
R. Howard, A. Davey, W. Blau
{"title":"Calculation of static hyperpolarisabilities of donor-acceptor systems using a desktop molecular modelling package","authors":"R. Howard, A. Davey, W. Blau","doi":"10.1007/BF01004017","DOIUrl":"https://doi.org/10.1007/BF01004017","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"9 1","pages":"363-370"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87061081","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
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