|
|
t.fang qcri.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) |
?