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Chen Zhaoxu, Huang Yucheng, He Xiang. Theoretical Study of the Mechanism of Methanol Steam Reforming over Pd/ZnO[J]. Progress in Chemistry, 2012, 24(06): 873-878.
Fang Decai. Theoretical Studies on the Mechanisms of [2+2] Cycloaddition Reactions[J]. Progress in Chemistry, 2012, 24(06): 879-885.
Yuriko Aoki, Feng Long Gu. Elongation Method for Delocalized Nano-wires[J]. Progress in Chemistry, 2012, 24(06): 886-909.
Jiang Hong. The Band Gap Problem: the State of the Art of First-Principles Electronic Band Structure Theory[J]. Progress in Chemistry, 2012, 24(06): 910-927.
Niu Yingli, Lin Chinkai, Yang Ling, Yu Jianguo, He Rongxing, Pang Ran, Zhu Chaoyuan, Hayashi Michitoshi, Lin Sheng Hsien. Recent Developments in Radiationless Transitions[J]. Progress in Chemistry, 2012, 24(06): 928-949.
Liu Yajun. Computational Photochemistry[J]. Progress in Chemistry, 2012, 24(06): 950-956.
Li Yefei, Liu Zhipan. Recent Theoretical Progress on Photochemical reactions at the Solid/Solution Interface[J]. Progress in Chemistry, 2012, 24(06): 957-963.
Hua Weijie, Gao Bin, Luo Yi. First-Principle Simulation of Soft X-Ray Spectroscopy[J]. Progress in Chemistry, 2012, 24(06): 964-980.
Ma Yuchen, Liu Chengbu. Many-Body Green's Function Theory for the Study of Excited States[J]. Progress in Chemistry, 2012, 24(06): 981-1000.
Su Peifeng, Wu Wei. Ab Initio Computational Method for Classical Valence Bond Theory[J]. Progress in Chemistry, 2012, 24(06): 1001-1007.
Jia Jianfeng, Wu Haishun. Stability Rule of Ⅲ-ⅤPolyhedral Clusters[J]. Progress in Chemistry, 2012, 24(06): 1008-1022.
Zhang Igor, Ying Xuxin. A New Generation Density Functional XYG3[J]. Progress in Chemistry, 2012, 24(06): 1023-1037.
Yang Zhongzhi. Electronegativity Equalization[J]. Progress in Chemistry, 2012, 24(06): 1038-1049.
Wu Menghao, Dai Jun, Zeng Xiaocheng. Ab Initio Computation Based Design of Three-Dimensional Structures of Carbon Allotropes[J]. Progress in Chemistry, 2012, 24(06): 1050-1057.
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Song Jian, Zhuang Wei. Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations[J]. Progress in Chemistry, 2012, 24(06): 1065-1081.
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Bu Yuxiang. Structures and Time-Evolution Dynamics of Solvated Electron in Ionic Liquids[J]. Progress in Chemistry, 2012, 24(06): 1094-1104.
Lan Zhenggang, Jiushu Shao. Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules[J]. Progress in Chemistry, 2012, 24(06): 1105-1119.
Bin Jiang, Daiqian Xie. Theoretical Studies for Photodissociation Dynamics of Small Molecules[J]. Progress in Chemistry, 2012, 24(06): 1120-1128.
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Sun Zhigang, Zhang Donghui. State-to-State Reactive Scattering by Quantum Wavepacket Method[J]. Progress in Chemistry, 2012, 24(06): 1153-1165.
Zhang Weiwei, Zhong Xinxin, Si Yubing, Zhao Yi. Non-Condon Effect and Time-Dependent Wave-Packet Method on Electron Transfer[J]. Progress in Chemistry, 2012, 24(06): 1166-1174.
Wu Ruibo, Cao Zexing, Zhang Yingkai. Computational Simulations of Zinc Enzyme: Challenges and Recent Advances[J]. Progress in Chemistry, 2012, 24(06): 1175-1184.
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Huang Cuiying, Li Yang, Wang Changsheng. Accurate and Rapid Calculation of the Hydrogen Bond Strengths and Hydrogen Bonding Potential Energy Curves for the Hydrogen-Bonded Complexes Containing Peptide Amides and/or Nucleic Acid Bases[J]. Progress in Chemistry, 2012, 24(06): 1214-1226.