特定非営利活動法人 量子化学研究協会研究所 Quantum Chemistry Research Institute

Fang Tao

  • 量子化学研究協会研究所 (量化研)
E-mail t.fangqcri.or.jp

Author of

11 Performance of block correlated coupled cluster method with the CASSCF reference function for carbon-carbon bond breaking in hydrocarbons
Jun Shen, Tao Fang, and Shuhua Li
Advances in the Theory of Atomic and Molecular Systems, Ed. by P. Piecuch et al. Springer Science+Business Media B.V. 2009, pp. 241-255.
10 Block correlated coupled cluster method with a complete active-space self-consistent-field reference function: the implementation for low-lying excited states
Tao Fang, Jun Shen, and Shuhua Li
J. Chem. Phys. 129, 234106-1-8 (2008)
9 Singlet-triplet Gaps in Substituted Carbenes predicted from Block-Correlated Coupled Cluster Method
Jun Shen, Tao Fang, Weijie Hua, and Shuhua Li
Sci. China Ser. B-Chem. 51, 1197-1202 (2008)
8 Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet-triplet Gaps in Diradicals
Jun Shen, Tao Fang, Shuhua Li, and Yuansheng Jiang
J. Phys. Chem. A 112, 12518-12525 (2008)
7 Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach
Weijie Hua, Tao Fang, Wei Li, Jianguo Yu, and Shuhua Li
J. Phys. Chem. A 112, 10864-10872 (2008)
6 Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the formula for general active spaces and its allications for multibond breaking systems
Tao Fang, Jun Shen, and Shuhua Li
J. Chem. Phys. 128, 224107-1-8 (2008)
5 Spectroscopic Constants of Single-Bond Diatomic Molecules and Singlet-Triplet Gaps of Diradicals by the Block-Correlated Cluster Theory
Jun Shen, Tao Fang, Weijie Hua, and Shuhua Li
J. Phys. Chem. A 112, 4703-4709 (2008)
4 Block correlated coupled cluster theory with a CASSCF reference function: The formulation and test applications for single bond breaking
Tao Fang and Shuhua Li
J. Chem. Phys. 127, 204108-1-12 (2007)
3 Interfacial charge transfer and transport in polyacetylene-based heteroionic junctions: Quantum chemistry calculations and molecular dynamics simulations
Hui Cao, Tao Fang, Shuhua Li, and Jing Ma
Macromolecules. 40, 4363-4369 (2007)
2 A fragment energy assembler method for Hartree-Fock calculations of large molecules
Wei Li, Tao Fang, and Shuhua Li
J. Chem. Phys. 124, 154102-1-6 (2006)
1 An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules
Shuhua Li, Wei Li, and Tao Fang
J. Am. Chem. Soc. 127, 7215-7226 (2005)


 

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