机构

• 化学研究所 [5]

采集方式

• OAI收割 [5]

内容类型

• 期刊论文 [5]

发表日期

• 2006 [1]
• 2005 [1]
• 2004 [1]
• 2000 [1]
• 1999 [1]

学科主题

筛选

浏览/检索结果: 共5条，第1-5条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Theoretical studies on the role of pi-electron delocalization in determining the conformation of N-benzylideneaniline with three types of LMO basis sets 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 卷号: 27, 期号: 7, 页码: 809-824 作者:  Bao, P;  Yu, ZH   |  收藏  |  浏览/下载：10/0  |  提交时间：2019/04/09 Lfmo Basis Set  Nbo  Vertical Resonance Energy  Morokuma's Energy Partition  Conformation Of N-benzylideneaniline   The difference in the degree of localization between the LFMO and NBO basis sets, and its effects on the energy partitions 期刊论文  OAI收割 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 卷号: 729, 期号: 3, 页码: 185-191 作者:  Liu, XW;  Bao, P;  Ma, YP;  Yu, ZH   |  收藏  |  浏览/下载：18/0  |  提交时间：2019/04/09 Vertical Resonance Energy  Localized Fragment Molecular Orbital  Natural Bond Orbital  Nbo Energetic Analysis  Morokuma's Scf Energy Partition   The driving forces for distorting NBA-like species away from their planar geometries 期刊论文  OAI收割 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 卷号: 682, 期号: 1-3, 页码: 37-46 作者:  Xu, H;  Yu, ZH   |  收藏  |  浏览/下载：17/0  |  提交时间：2019/04/09 Resonance Effect  Driving Force For Distorting Nba-like Species  Conformation  Nbo  Morokuma Energy Partition   The destabilization of pi-electron delocalization in cyclopentadiene - A method of separating out of its pi, pi-like and sigma fragment molecular orbitals 期刊论文  OAI收割 CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2000, 卷号: 21, 期号: 3, 页码: 421-426 作者:  Yu, ZH;  Xuan, ZQ   |  收藏  |  浏览/下载：17/0  |  提交时间：2019/04/09 Conjugation Effect  Morokuma Energy Partition  Orbital Interaction  Fragment Molecular Orbitals   The pi-electron delocalization is destabilizing in N-(phenylethenylidene) benzeneamine; a method of separating out the pi and sigma systems in its ketenimine fragment 期刊论文  OAI收割 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 卷号: 488, 页码: 101-112 作者:  Yu, ZH;  Xuan, ZQ   |  收藏  |  浏览/下载：18/0  |  提交时间：2019/04/09 Ketenimine  Resonance Effect  Separation Of The Pi And Sigma Systems  Localization Of Fragment Molecular Orbitals  Morokuma Energy Partition