| 2001 | Yirong Mo, D. L. Fiacco, S. W. Hunt, M. E. Ott, A. Roberts, K. R. Leopold: Dipole moment of partially bound Lewis acid-base adducts. In: J. Phys. Che. A, 2001, 484-493 |
|---|
| 2001 | Yirong Mo, K. Byun, J. Gao: New insight on the origin of the unusual acidity of Meldum's acid from ab initio and combinet QM/MM simulation study. In: J. Am Chem. Soc., 2001, 3974-3979 |
|---|
| 2001 | Yirong Mo, J. Gao: Polarization and charge transfer effects in Lewis acid-base complexes. In: J. Phys. Chem. A, 2001, 6530-6536 |
|---|
| 2000 | Yirong Mo, J. Gao: Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: applicatiob to an SN2 reaction in Water. In: J. Compt. Che., 2000, 1458-1469 |
|---|
| 2000 | Yirong Mo, J. Gao,: An ab initio molecular orbital-valence bond (MOVB) method for simulating chemical reactions in solution. In: J. Phys. Chem., 2000, 3012-3020 |
|---|
| 2000 | Yirong Mo, N. Wu, J. Gaok, E. F. Pai: Electrostatic stress in catalysis: structure and mechanism of the enzyme orotidine monophosphate decarboxylase. In: Proc. Natl. Acad. Sci., 2000, 2017-2022 |
|---|
| 2000 | Yirong Mo, J. Gao, S. D. Peyerimhoff: Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach. In: J. Chem. Phys. , 2000, 5530-5538 |
|---|
| 2000 | Yirong Mo, T. Zhou, A. Liu, H. Zhang: Sequential mechanism of methane dehydrogenation over metal (Mo or W) oxide and carbide catalysts. In: J. Phys. Chem. A, 2000, 4505-4513 |
|---|
| 2000 | Yirong Mo, J. Gao: Simulation of chemical reactions in solution using an ab initio molecular orbital-valence bond model. In: S. D. Schwartz, Theoretical Methods in Condensed Phase Chemistry. Kluwer Academic Publishers, 2000. |
|---|
| 2000 | Yirong Mo, M. Lin, W. Wu, Q. Zhang: The block-localized wave function method and its application. In: Acta Chim. Sinica, 2000, 218-221 |
|---|
