| DFT Study of the Mechanisms of In Water Au (I)-Catalyzed Tandem [3, 3]-Rearrangement/Nazarov Reaction/[1, 2]-Hydrogen Shift of Enynyl Acetates: A Proton-Transport Catalysis … FQ Shi, X Li, Y Xia, L Zhang, ZX Yu Journal of the American Chemical Society 129 (50), 15503-15512, 2007 | 303 | 2007 |
| The ONIOM method: its foundation and applications to metalloenzymes and photobiology LW Chung, H Hirao, X Li, K Morokuma Wiley Interdisciplinary Reviews: Computational Molecular Science, 0 | 161 | |
| Density functional theory study on a missing piece in understanding of heme chemistry: the reaction mechanism for indoleamine 2, 3-dioxygenase and tryptophan 2, 3-dioxygenase LW Chung, X Li, H Sugimoto, Y Shiro, K Morokuma Journal of the American Chemical Society 130 (37), 12299-12309, 2008 | 97 | 2008 |
| ONIOM study on a missing piece in our understanding of heme chemistry: Bacterial tryptophan 2, 3-dioxygenase with dual oxidants LW Chung, X Li, H Sugimoto, Y Shiro, K Morokuma Journal of the American Chemical Society, 2010 | 94 | 2010 |
| Hydration of Li-ion in atom-bond electronegativity equalization method–7P water: A molecular dynamics simulation study X Li, ZZ Yang The Journal of chemical physics 122, 084514, 2005 | 77 | 2005 |
| A theoretical study on the nature of on-and off-states of reversibly photoswitching fluorescent protein Dronpa: absorption, emission, protonation, and Raman X Li, LW Chung, H Mizuno, A Miyawaki, K Morokuma The Journal of Physical Chemistry B 114 (2), 1114-1126, 2009 | 76 | 2009 |
| Study of lithium cation in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics X Li, ZZ Yang The Journal of Physical Chemistry A 109 (18), 4102-4111, 2005 | 76 | 2005 |
| Ion solvation in water from molecular dynamics simulation with the ABEEM/MM force field ZZ Yang, X Li The Journal of Physical Chemistry A 109 (16), 3517-3520, 2005 | 67 | 2005 |
| DFT and ONIOM (DFT: MM) Studies on Co− C Bond Cleavage and Hydrogen Transfer in B12-Dependent Methylmalonyl-CoA Mutase. Stepwise or Concerted Mechanism? X Li, LW Chung, P Paneth, K Morokuma Journal of the American Chemical Society 131 (14), 5115-5125, 2009 | 63 | 2009 |
| Ion-specific swelling of poly (styrene sulfonic acid) hydrogel L Xu, X Li, M Zhai, L Huang, J Peng, J Li, G Wei The Journal of Physical Chemistry B 111 (13), 3391-3397, 2007 | 58 | 2007 |
| Primary Events of Photodynamics in Reversible Photoswitching Fluorescent Protein Dronpa X Li, LW Chung, H Mizuno, A Miyawaki, K Morokuma The Journal of Physical Chemistry Letters 1, 3328-3333, 2010 | 57 | 2010 |
| Comparative Reactivity of Ferric-Superoxo and Ferryl-Oxo Species in Heme and non-Heme Complexes LW Chung, X Li, H Hirao, K Morokuma Journal of the American Chemical Society, 2011 | 56 | 2011 |
| Molecular-dynamics simulations of alkaline-earth metal cations in water by atom-bond electronegativity equalization method fused into molecular mechanics ZZ Yang, X Li The Journal of chemical physics 123, 094507, 2005 | 50 | 2005 |
| Large-scale domain conformational change is coupled to the activation of the Co-C bond in the B 12-dependent enzyme ornithine 4, 5-aminomutase: A computational study J Pang, X Li, K Morokuma, NS Scrutton, MJ Sutcliffe Journal of the American Chemical Society, 2012 | 48 | 2012 |
| Competitive Mechanistic Pathways for Green-to-Red Photoconversion in the Fluorescent Protein Kaede: A Computational Study X Li, LW Chung, H Mizuno, A Miyawaki, K Morokuma The Journal of Physical Chemistry B, 2010 | 38 | 2010 |
| Photodynamics of All-trans Retinal Protonated Schiff Base in Bacteriorhodopsin and Methanol Solution X Li, LW Chung, K Morokuma Journal of Chemical Theory and Computation, 2011 | 28 | 2011 |
| Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM X Li, LD Gong, ZZ Yang Science in China Series B: Chemistry 51 (12), 1221-1230, 2008 | 22 | 2008 |
| Zinc–Homocysteine binding in cobalamin‐dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies S Abdel‐Azeim, X Li, LW Chung, K Morokuma Journal of Computational Chemistry, 2011 | 19 | 2011 |
| Mechanisms of Brønsted Acid Catalyzed Additions of Phenols and Protected Amines to Olefins: A DFT Study X Li, S Ye, C He, ZX Yu European Journal of Organic Chemistry 2008 (25), 4296-4303, 2008 | 17 | 2008 |
| ABEEM/MM-Based Pair Potential for Molecular Dynamics Simulation of Fe^ 2^+(aq) and Fe^ 3^+(aq) X Li, Z Yang JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY 5 (I), 341, 2006 | 12 | 2006 |
Oscar Lung Wa Chung (鍾龍華/钟龙华)Tenured Full Professor, Southern University of Science and Technology (SUSTech)Verified email at sustech.edu.cn
