HARTREE-FOCK

作品数：130被引量：150H指数：7
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相关作者：许甫荣姜旻昊宁传刚任雪光邓景康更多>>
相关机构：中国科学院北京大学兰州大学吉林大学更多>>
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相关基金：国家自然科学基金国家重点基础研究发展计划国家教育部博士点基金国防科技重点实验室基金更多>>
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QSAR Study of Halogen Phenols Toxicity to Tetrahymena Pyriformis被引量：16
《Chinese Journal of Structural Chemistry》2009年第2期218-222,共5页彭艳芬 刘天宝 
support by the Natural Science Foundation of University, Anhui Province (No. 2006KJ156B)
Structural parameters of 22 halogen phenols were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of the acute toxicity to Tetrahymena pyriformis （-lgEC_50）, three-parameter...
关键词：halogen phenol QSAR tetrahymena pyriformis Hartree-fock DFT 
QSPR Study on the Glass Transition Temperature of Polyacrylates被引量：18
《Chinese Journal of Structural Chemistry》2007年第12期1466-1470,共5页刘天宝 彭艳芬 吴新民 
The project was support by the Natural Science Foundation of University of Anhui Province (No. 2006KJ156B)
Structural parameters of 22 polyacrylic compounds were computed at two levels using Hartree-Fock and DFT methods. Based on the experimental data of glass transition temperature （Tg）, four-parameter （energy of the l...
关键词：glass transition temperature QSPR POLYACRYLATE HARTREE-FOCK DFT 
QSPR Studies on lgK_(ow) and lgK_(oc) of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations被引量：5
《Chinese Journal of Structural Chemistry》2006年第7期823-829,共7页ZHANG Xing-Chuan YU Jing WANG Zun-Yao LIU Hong-Xia 
Project supported by the Chinese Postdoctoral Science Foundation (No. 2003033486) and the National Natural Science Foundation of China (20477018)
Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient （lgKow）, a three-parameter （...
关键词：FLUOROBENZENE linear solvation energy theory HARTREE-FOCK density functional theory QSPR n-octanol/water partition coefficient （lgKow） soil organic carbon sorption coefficient （lgKoc） 
Quantum Chemistry Investigation into the Distribution Properties of 2-Formamido-phenylacrylates in n-Octanol/Water System被引量：1
《Chinese Journal of Structural Chemistry》2006年第3期265-270,共6页赵惠明 张幸川 余菁 王遵尧 
This work was supported by the Postdoctoral Science Foundation of China (No. 2003033486) and National Science Foundation of China (No. 20177008)
Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical desc...
关键词：2-formamido-phenylacrylates linear solvation energy theory HARTREE-FOCK DFT method QSAR distribution properties 
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