新材料,石油炼制,石油化工,精细化工,生物医药

理论与计算化学

密度泛函理论;分子动力学模拟;阴离子表面活性剂;碳纳米管;介观模拟;硝基苯乙烯;湿度增强效应;不对称michael加成;五氯酚;极化子

Density Functional Theory;DFT;Reaction Mechanism;Density Functional Calculations;Ab Initio;Molecular Dynamics;Electron Transfer;Ab Initio Calculations;Broken Symmetry Approach;Mechanism

1. Dft Description on Electronic Structure and Optical Absorption Properties of Anionic S-Doped Anatase Tio2
FengHui Tian; ChengBu Liu
JOURNAL OF PHYSICAL CHEMISTRY B, 2006

2. Theoretical Elucidation on the Antioxidant Mechanism of Curcumin: A Dft Study
YM Sun; HY Zhang; DZ Chen; CB Liu
ORGANIC LETTERS, 2002

3. A QM/MM Study on the Catalytic Mechanism of Pyruvate Decarboxylase
Qianqian Hou; Jun Gao; Yongjun Liu; Chengbu Liu
Theoretical Chemistry Accounts, 2012

4. Boron-Doped Carbon Nanotubes Serving As a Novel Chemical Sensor for Formaldehyde
Ruoxi Wang; Dongju Zhang; Yuemei Zhang; Chengbu Liu
The Journal of Physical Chemistry B, 2006

5. A Novel Aluminum-Doped Carbon Nanotubes Sensor for Carbon Monoxide
Ruoxi Wang; Dongju Zhang; Wenqi Sun; Zhe Han; Chengbu Liu
Journal of Molecular Structure THEOCHEM, 2006

6. Novel Chemical Sensor for Cyanides: Boron-Doped Carbon Nanotubes.
YM Zhang; DJ Zhang; CB Liu
The Journal of Physical Chemistry B, 2006

7. Theoretical Prediction of a Novel Inorganic Fullerene-Like Family of Silicon–carbon Materials
RX Wang; DJ Zhang; CB Liu
Chemical Physics Letters, 2005

8. Time-dependent Four-Component Relativistic Density-Functional Theory for Excitation Energies. II. the Exchange-Correlation Kernel
J Gao; WL Zou; WJ Liu; YL Xiao; DL Peng; B Song; CB Liu
JOURNAL OF CHEMICAL PHYSICS, 2005

9. Time-dependent Four-Component Relativistic Density Functional Theory for Excitation Energies.
J Gao; WJ Liu; B Song; CB Liu
Journal of Chemical Physics, 2004

1. 三核及简单一维链体系磁相互作用的理论研究
立项时间: 2004-2006 项目经费：220000