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Ab Initio and DFT Study of the Structures, Vibrations and Energetics of the Urea Dimer and Trimer 尿素二聚体和三聚体结构、振动和能量学的从头算和DFT研究
Molecular Engineering Pub Date : 1998-06-01 DOI: 10.1023/A:1008334322264
R. Belosludov, Zhi-Qiang Li, Y. Kawazoe
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引用次数: 8
Title Spectroscopic and Structural Studies of the Thermochromism of Solid Di-Anil of 2-Hydroxy-5-Methyl-Isophthaldehyde 标题:2-羟基-5-甲基-异苯二醛固体二苯胺热致变色的光谱和结构研究
Molecular Engineering Pub Date : 1998-06-01 DOI: 10.1023/A:1008304808877
E. Hadjoudis, I. Mavridis, T. Dziembowska, Z. Rozwadowski, R. Anulewicz
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引用次数: 8
Counterion Effect on the Energy Gap in Doped trans-Poly-acetylene (t-PA) 反离子对掺杂反式聚乙炔(t-PA)能隙的影响
Molecular Engineering Pub Date : 1998-06-01 DOI: 10.1023/A:1008352709357
R. Contreras, C. Aliaga, A. Goldschmid
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引用次数: 0
PIMM as an Efficient Tool to Estimate Gas Phase Formation Enthalpies of Energetic Molecules 估算含能分子气相形成焓的有效工具
Molecular Engineering Pub Date : 1998-06-01 DOI: 10.1023/A:1008345430653
D. Mathieu, P. Simonetti
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引用次数: 2
C(4)-h and c(5)-h Tautomers of Amthamine and Histamine Monocations 氨基胺和组胺单位点的C(4)-h和C(5)-h互变异构体
Molecular Engineering Pub Date : 1998-06-01 DOI: 10.1023/A:1008370325286
A. Hernández-Laguna, Z. Cruz-rodríguez, R. González-Jonte, Y. Smeyers
{"title":"C(4)-h and c(5)-h Tautomers of Amthamine and Histamine Monocations","authors":"A. Hernández-Laguna, Z. Cruz-rodríguez, R. González-Jonte, Y. Smeyers","doi":"10.1023/A:1008370325286","DOIUrl":"https://doi.org/10.1023/A:1008370325286","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"19 1","pages":"155-180"},"PeriodicalIF":0.0,"publicationDate":"1998-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83409953","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
Ab Initio Studies on N-Methylacetamide n -甲基乙酰胺的从头算研究
Molecular Engineering Pub Date : 1998-06-01 DOI: 10.1023/A:1008393413583
V. Villani, G. Alagona, C. Ghio
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引用次数: 9
Early Stages of Oxygen Precipitation in Silicon, R. Jones (ed.) 《硅中氧沉淀的早期阶段》，R. Jones主编。
Molecular Engineering Pub Date : 1998-03-01 DOI: 10.1023/A:1008237129184
G. Boureau
{"title":"Early Stages of Oxygen Precipitation in Silicon, R. Jones (ed.)","authors":"G. Boureau","doi":"10.1023/A:1008237129184","DOIUrl":"https://doi.org/10.1023/A:1008237129184","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"46 1","pages":"91-92"},"PeriodicalIF":0.0,"publicationDate":"1998-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80867874","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
Di-Region Theory, New Discovery on Mechanism of Carcinogenesis 二区理论:癌变机制的新发现
Molecular Engineering Pub Date : 1998-03-01 DOI: 10.1023/A:1008285613723
Q. Dai
{"title":"Di-Region Theory, New Discovery on Mechanism of Carcinogenesis","authors":"Q. Dai","doi":"10.1023/A:1008285613723","DOIUrl":"https://doi.org/10.1023/A:1008285613723","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"41 1","pages":"61-89"},"PeriodicalIF":0.0,"publicationDate":"1998-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86281632","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: 10
A Molecular Dynamics Study of the Stereoselective Interaction between an Enantiomeric Amino-Acid Ester and an l-Histidine-Containing Catalyst in the Bilayer Membrane 对映体氨基酸酯与含l-组氨酸催化剂在双层膜中立体选择相互作用的分子动力学研究
Molecular Engineering Pub Date : 1998-03-01 DOI: 10.1023/A:1008282821592
K. Maekawa, S. Ishikawa, H. Ishida, S. Nakagawa, K. Ohkubo, T. Yamabe
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引用次数: 2
Expert System for Modeling and Simulating the Action of Electric and Electromagnetic Fields on Biological Membranes 电场和电磁场对生物膜作用的建模和仿真专家系统
Molecular Engineering Pub Date : 1998-03-01 DOI: 10.1023/A:1008279520967
C. Gaudeau, J. Bergamini, P. Bobola, F. Brault, V. Rakotomalala, Vincent Munière, S. Benoist, E. Robert
{"title":"Expert System for Modeling and Simulating the Action of Electric and Electromagnetic Fields on Biological Membranes","authors":"C. Gaudeau, J. Bergamini, P. Bobola, F. Brault, V. Rakotomalala, Vincent Munière, S. Benoist, E. Robert","doi":"10.1023/A:1008279520967","DOIUrl":"https://doi.org/10.1023/A:1008279520967","url":null,"abstract":"","PeriodicalId":18757,"journal":{"name":"Molecular Engineering","volume":"101 1","pages":"31-59"},"PeriodicalIF":0.0,"publicationDate":"1998-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89036002","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
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