2017

  • 227. Yunxia Liu, Krisztian Palotas, Xiao Yuan, Tingjun Hou, Haiping Lin*, Youyong Li*, Shuit-Tong Lee, "Atomistic origins of surface defects in CH3NH3PbBr3 perovskite and their electronic structures", ACS Nano, 2017, 11,2060-2065. (highlighted by XMOL: http://www.x-mol.com/news/6081 )
  • 226. Jiawei Liu, Yujin Ji, Yuqiang Liu, Zhouhui Xia, Yujie Han, Youyong Li*, Baoquan Sun*, "Doping-free asymmetrical silicon heterocontact achieved by integrating conjugated molecules for high efficient solar cell", Adv. Ener. Mat., 2017, DOI: 10.1002/aenm.201700311.
  • 225. Hui Bian, Yujin Ji, Junqing Yan, Ping Li, Ling Li, Youyong Li, Shengzhong Liu, "In Situ Synthesis of Few-Layered g-C3N4 with Vertically Aligned MoS2 Loading for Boosting Solar-to-Hydrogen Generation", Small, DOI: 10.1002/smll.201703003.
  • 224. Siqi Zhao, Zeyuan Tang, Sijie Guo, Mumei Han, Cheng Zhu, Yunjie Zhou, Liang Bai, Jin Gao, Hui Huang, Youyong Li*, Yang Liu*, Zhenhui Kang*, "Enhanced Activity for CO2 Electroreduction on a Highly Active and Stable Ternary Au-CDots-C3N4 Electrocatalyst", ACS Catal., 2018, 8, 188–197.
  • 223. Matthew P. Hautzinger, Jun Dai, Yujin Ji, Yongping Fu, Jie Chen, Ilia A. Guzei, John C. Wright, Youyong Li, Song Jin, "Two-Dimensional Lead Halide Perovskites Templated by a Conjugated Asymmetric Diammonium", Inorganic Chemistry, 2017, DOI: 10.1021/acs.inorgchem.7b02285.
  • 222. Peichen Pan, Huidong Yu, Qinglan Liu, Xiaotian Kong, Hu Chen, Jiean Chen, Qi Liu, Dan Li, Yu Kang, Huiyong Sun, Wenfang Zhou, Sheng Tian, Sunliang Cui, Feng Zhu, Youyong Li, Yong Huang, Tingjun Hou, "Combating Drug-Resistant Mutants of Anaplastic Lymphoma Kinase with potent and selective Type-I1/2 inhibitors by stailizing unique DFG-shifted loop conformation", ACS Cent. Sci., In Press.
  • 221. Huilong Dong*, Yujin Ji, Tingjun Hou, Youyong Li*, "Two-dimensional siligraphenes as cathode catalysts for nonaqueous lithium-oxygen batteries", Carbon, 2017, In press.
  • 220. Xiaohong Tan, Yujin Ji*, Huilong Dong, Meiyi Liu, Tingjun Hou, Youyong Li*, "A novel metal-free two-dimensional material for photocatalytic water splitting-phosphorus nitride (gamma-PN)", RSC Adv. 2017, 7, 50239.
  • 219. Yujin Ji, Huilong Dong*, Youyong Li*, "Theoretical predictions on Li-decorated borophenes as promising hydrogen storage materials", Chemistry Select, 2017, DOI: 10.1002/slct.201702203.
  • 218. Yujin Ji, Mingye Yang, Huilong Dong, Tingjun Hou, Lu Wang*and Youyong Li*, "Two-Dimensional Germanium Monochalcogenide Photocatalyst for Water Splitting under Ultraviolet, Visible to Near-infrared Light", Nanoscale, 2017, 9, 8608-8615. (Back Cover Story)
  • 217. Yujin Ji, Mingye Yang, Huilong Dong,* Lu Wang, Tingjun Hou, Youyong Li*, "Monolayer group IVAmonochalcogenides as potential and efficient catalysts for oxygen reduction reaction from the first-principles calculations", J. Mater. Chem. A. 2017, 5, 1734 - 1741.
  • 216. Yujin Ji, Huilong Dong,* Mingye Yang, Tingjun Hou, Youyong Li* , “Monolayer germanium monochalcogenides (GeS/GeSe) as cathode catalysts in nonaqueous Li −O 2 batteries”, Phys. Chem. Chem. Phys., 2017, 19, 20457 - 20462.
  • 215. Yujin Ji, Lifeng Ding,* Yuanyuan Cheng, Hao Zhou, Siyuan Yang, Fan Li, and Youyong Li,*"Understanding the effect of ligands on C2H2 storage and C2H2/CH4, C2H2/CO2 separation in metal-organic frameworks with open Cu(II) sites", J. Phys. Chem. C., 2017, Accepted.
  • 214. Junqing Yan, Ping Li, Yujin Ji, Hui Bian, Youyong Li*, Shengzhong Liu*, "Earth-abundant elements doping for robust and stable solar-driven water splitting of FeOOH", J. Mater. Chem. A. 2017, Accepted.
  • 213. Xiaotian Sun, Yunxia Liu, Zhigang Song, Yongdan Li, Weizhou Wang, Haiping Lin, Lu Wang* and Youyong Li*, "Title Structures, Mobility and Electronic Properties of Point Defects in Arsenene, Antimonene and Antimony Arsenide Alloy", J. Mater. Chem. C, 2017, 5, 4159-4166. (Back Cover Story)
  • 212. Mingye Yang, Lu Wang*, Tingjun Hou, Youyong Li*, "Controlling of the Electronic Properties of WS2 and Graphene Oxide Heterostructures from First-principles calculations", J. Mater. Chem. C, 2017, 5, 201.
  • 211. Huilong Dong,* Lu Wang, Liujiang Zhou, Tingjun Hou, Youyong Li,* "Theoretical investigations on novel SiC5 siligraphene as gas sensor for air pollutants", Carbon, 2017, 113, 114-121.
  • 210. Xiao Yuan, Mingye Yang, Lu Wang*, Youyong Li*, "Structural Stability and Intriguing Electronic Prop erties of Two-dimensional Transition Metal Dichalcogenides Alloys", Phys. Chem. Chem. Phys., 2017, 19, 13846 .
  • 209. Yi Yu; Huiyong Sun; Keith Gilmore; Tingjun Hou; Sui-Dong Wang*; Youyong Li*, "Aggregated single-walled carbon nanotubes absorbs and deforms dopamine-related proteins based on molecular dynamics simulations", ACS Applied Materials & Interfaces, 2017, 9, 32452-32462.
  • 208. Feng Zhou, Bin Wu, Huilong Dong, Qingfeng Xu, Jinghui He, Youyong Li, Jun Jiang, Jianmei Lu, "The application of a small-molecule-based ternary memory device in transient thermal-probing electronics", Adv. Mater., 2017. 29, 1604162.
  • 207. Jianyu Yuan, Michael J. Ford, Yannan Zhang, Huilong Dong, Zhi Li, Youyong Li, Thuc-Quyen Nguyen, Guillermo C. Bazan, Wanli Ma, "Toward Thermal Stable and High Photovoltaic Efficiency Ternary Conjugated Copolymers: Influence of Backbone Fluorination and Regio-selectivity", Chemistry of Materials, 2017, 29, 1758-1768.
  • 206. Yujie Han, Yuqiang Liu, Jianyu Yuan, Huilong Dong, Youyong Li, Wanli Ma, Shuit-Tong Lee, and Baoquan Sun, "Naphthalene Diimide-Based n-Type Polymers: Efficient Rear Interlayers for High-Performance Silicon–Organic Heterojunction Solar Cells", ACS Nano, 2017, 11, 7215-7222.
  • 205. Yafei Cheng, Xing Fan, Fan Liao, Shunkai Lu, Youyong Li, Liangbin Liu, Yanqing Li, Haiping Lin, Mingwang Shao, Shuit-Tong Lee, " Os/Si nanocomposites as excellent hydrogen evolution electrocatalysts with thermodynamically more favorable hydrogen adsorption free energy than platinum", Nano Energy, 2017, 39, 284-290.
  • 204. Xiaolin Lv, Kaiqi Nie, Huiwen Lan, Xin Li, Youyong Li, Xuhui Sun, Jun Zhong, Shuit-Tong Lee, "Fe2TiO5-incorporated hematite with surface P-modification for high efficiency solar water splitting", Nano Energy, 2017, 32, 526-532.
  • 203. Wang P, fang Y, Jiang J, Ji Y, Li YY, Zheng J, Xu Q, Lu JM, "Resistance Controllability in Alkynylgold(III) Complex- based Resistive Memory for Flash-type Storage Applications", Chem Asian J. 2017, doi: 10.1002/asia.201700369.
  • 202. Peng Wang, Hongliang Wang, Yu Fang, Hua Li, Jinghui He, Yujin Ji, Youyong Li, Qingfeng Xu, Junwei Zheng, Jianmei Lu, "Thermoresponsive Memory Behavior in Metallo-Supramolecular Polymer-based Ternary Memory Devices", ACS Applied Materials & Interfaces, Accepted.
  • 201. Binbin Jiang, Zeyuan Tang, Fan Liao, Haiping Lin, Shunkai Lu, Youyong Li, Mingwang Shao, "Powerful synergy: efficient Pt-Au-Si nanocomposites as state-of-the-art catalysts for electrochemical hydrogen evolution", J. Mater. Chem. A. 2017, accepted.
  • 200. Jing Gao, Yujin Ji, Youyong Li, Jun Zhong, Xuhui Sun, "The Morphological Effect on Electronic Structure and Electrical Transport Property of One-dimensional Carbon Nanostructures", RSC Advances, 2017, Accepted.
  • 199. Zhaoran Wang, Huilong Dong*, Xiaohui Yu, Yujin Ji, Tingjun Hou, Youyong Li*, "Two-dimensional porous polyphthalocyanine (PPc) as an efficient gas-separation membrane for ammonia synthesis", Current Applied Physics, 2017, doi: 10.1016/j.cap.2017.08.019.
  • 198. Xiaotian Kong, Huiyong Sun, Peichen Pan, Dan Li, Feng Zhu, Shan Chang, Lei Xu, Youyong Li*, and Tingjun Hou*, "How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling Study", Scientific Reports, 2017, 7: 9088 | DOI:10.1038/s41598-017-09586-3.
  • 197. Lei, Tailong; Sun, Huiyong; Kang, Yu; Zhu, Feng; Liu, Hui; Zhou, Wenfang; Wang, Zhe; Li, Dan; Li, Youyong; Hou, Tingjun, "ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches", Molecular Pharmaceutics, 2017, Accepted.
  • 196. Lei, Tailong; Chen, Fu; Liu, Hui; Sun, Huiyong; Kang, Yu; Li, Dan; Li, Youyong; Hou, Tingjun; "ADMET Evaluation in Drug Discovery. 17. Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity", Molecular Pharmaceutics, 2017, Accepted.
  • 195. Sun, Huiyong; Li, Youyong; Shen, Mingyun; Li, Dan; Kang, Yu; Hou, Tingjun, "Characterizing Drug-Target Residence Time with Metadynamics: How to Achieve Dissociation Rate Efficiently without Losing Accuracy against Much Time-Consuming Approaches", Journal of Chemical Information and Modeling, 2017, Accepted.
  • 194. Tian, Sheng; Wang, Xu; Li, Linlang; Zhang, Xiaohu; Li, Youyong; Zhu, Feng; Hou, Tingjun; Zhen, Xuechu, "Discovery of Novel and Selective Adenosine A2A Receptor Antagonists for Treating Parkinson's Disease through Comparative Structure-based Virtual Screening" Journal of Chemical Information and Modeling, 2017, Accepted.
  • 193. Zhixiong Zhan, Linlang Li, Sheng Tian, Xuechu Zhen Youyong Li, "Prediction of Chemical Biodegradability by Using Computational Methods" Molecular Simulation, 2017, DOI: 10.1080/08927022.2017.1328556
  • 192. Fu Chen, Huiyong Sun, Hui Liu, Dan Li, Youyong Li, Tingjun Hou, "Predicition of luciferase inhibitors by high-performance MIEC-GBDT approach based on interaction energetic patterns" Phys. Chem. Chem. Phys., 2017, Accepted.
  • 191. Hualin Ye, Lu Wang, Shuo Deng, Xiaoqiao Zeng, Kaiqi Nie, Paul N. Duchesne, Bo Wang, Simon Liu, Junhua Zhou, Feipeng Zhao, Na Han, Peng Zhang, Jun Zhong, Xuhui Sun, Youyong Li, Yanguang Li and Jun Lu, “Amorphous MoS3 Infiltrated with Carbon Nanotubes as an Advanced Anode Material of Sodium-Ion Batteries with Large Gravimetric, Areal and Volumetric Capacitites”. Adv. Energy. Mater. DOI: 10.1002/aenm.201601602.

2016

  • 190. Lili Zhu, Haiping Lin, Youyong Li*, Fan Liao, Yeshayahu Lifshitz, Minqi Sheng, Shuit-Tong Lee*, Mingwang Shao*, "A rhodium/silicon co-electrocatalyst design concept to surpass platinum hydrogen evolution activity at high overpotentials." Nature Communication, 2016, 7, 12272.
  • 189. Huilong Dong, Liujiang Zhou*, Thomas Frauenheim, Tingjun Hou, Shuit-Tong Lee, Youyong Li*, "SiC7 siligraphene: novel donor material with extraordinary sunlight absorption", Nanoscale, 2016, 8, 6994 - 6999. (Highlighted by "Chemistry World" and Soochow University, featured as a Hot article in the online collection.)
  • 188. Lu Wang, Huilong Dong, Zhenyu Guo*, Liling Zhang, Tingjun Hou, Youyong Li*, "Potential Application of Novel Boron-doped Graphene Nanoribbon as Oxygen Reduction Reaction Catalyst", J. Phys. Chem. C, 2016, 120, 17427-17434.
  • 187. Yunxia Liu, Yao-Jun Dong, Zeyuan Tang, Xue-Feng Wang, Lu Wang, Tingjun Hou, Haiping Lin*, Youyong Li*, "Stable and metallic borophene nanoribbons from first-principles calculations.", J. Mater. Chem. C., 2016, 4, 6380-6385.
  • 186. Ke Liang, Caijun Zheng*, Kai Wang, Wei Liu, Zhenyu Guo, Youyong Li*, Xiaohong Zhang*, "Theoretical investigation of the singlet-triplet splittings for carbazole-based thermally activated delayed fluorescence emitter", Phys. Chem. Chem. Phys. 2016, 18, 26623-26629.
  • 185. Ke Liang, Xue Chen, Zhenyu Guo*, Tingjun Hou, Xiaohong Zhang, Youyong Li*, "Lithium intercalation and diffusion in the TiO2 nanotubes: A first-principles investigation", Phys. Chem. Chem. Phys., 2016, 18, 24370 - 24376.
  • 184. Yujin Ji, Huilong Dong, Haiping Lin*, Liling Zhang, Tingjun Hou, Youyong Li*, "Theoretical insight into heptazine-based graphitic carbon nitride as an effective hydrogen purification membrane", RSC Advances, 2016, 6, 52377-52383.
  • 183. Bin Lin, Huilong Dong, Chunmiao Du, Tingjun Hou, Haiping Lin*, Youyong Li*, "B40 fullerene as a highly sensitive molecular device for NH3 detection at low bias: a first-principles study", Nanotechnology, 2016, 27, 075501.
  • 182. Qing Li, Biao Yang, Haiping Lin, Nabi Aghdassi, Kangjian Miao, Junjie Zhang, Haiming Zhang, Youyong Li, Steffen Duhm, Jian Fan, and Lifeng Chi, "Surface-controlled mono-/di-selective ortho C-H bond activation", J. Am. Chem. Soc., 2016,138, 2809-2814.
  • 181. Biao Yang, Haiping Lin, Kangjian Miao, Pan Zhu, Liangbo Liang, Kewei Sun, Haiming Zhang, Jian Fan, Vincent Meunier, Youyong Li, Qing Li, Lifeng Chi, "Catalytic dealkylation of ethers to alcohols on metal surfaces", Angew. Chem. Int. Ed., 2016, 55, 9881-9885.
  • 180. Zhongmiao Gong, Biao Yang, Haiping Lin, Yunyu Tang, Zeyuan Tang, Junjie Zhang, Haiming Zhang, Youyong Li, Yongshu Xie, Qing Li, and Lifeng Chi, "Structural Variation in Surface Supported Synthesis by Adjusting Stoichiometric Ratio of the Reactants", ACS Nano, 2016, 10, 4228-4235.
  • 179. Muhan Cao, Zeyuan Tang, Qipeng Liu, Yong Xu, Min Chen, Haiping Lin, Youyong Li, Elad Gross, Qiao Zhang, "The synergy between metal facet and oxide support facet for enhanced catalytic performance: The case of Pd-TiO2", Nano Lett. 2016, 16, 5298-5302.
  • 178. Hui Zhang, Liwei Fan, Huilong Dong, Pingping Zhang, Kaiqi Nie, Jun Zhong, Youyong Li, Jinghua Guo, Xuhui Sun, "Spectroscopic investigation of plasma-fluorinated monolayer graphene and application for gas sensing", ACS Appl. Mater. Interfaces, 2016, 8, 8652-8661.
  • 177. Lai Xu, Youyong Li, "Responsive guest encapsulation of dynamic conjugated microporous polymers", Scientific Reports, 2016, 6, 28784.
  • 176. Jianyu Yuan, Michael Ford, Guanqun Ding, Huilong Dong, Ming Wang, Lu Han, Youyong Li, Guillermo C. Bazan, Wanli Ma, "Narrow bandgap conjugated polymers based on a high-mobility polymer template for visibly transparent photovoltaic devices", J. Mater. Chem. A, 2016, 4, 17333-17343.
  • 175. Wen Yang, Chunchun Li, Mengmeng Zhang, Weiqun Zhou, Renyu Xue, Haili Liu, Youyong Li, "Aggregation-induced emission and intermolecular charge transfer effect in triphenylamine fluorophores containing diphenylhydrazone structures", Phys. Chem. Chem. Phys., 2016, 18, 28052-28060.
  • 174. Jing Li, Wen Yang, Weiqun Zhou, Chunchun Li, Zhongqing Cheng, Mengying Li, Liqun Xie, Youyong Li, "Aggregation-induced emission in fluorophores containing a hydrazone structure and a central sulfone: restricted molecular rotation", RSC Adv. 2016, 6, 35833-35841.
  • 173. Liang Gu, Huilong Dong, Zhe Sun, Youyong Li, Feng Yan, "Spirocyclic quaternary ammonium cations for alkaline anion exchange membrane applications: an experimental and theorectical study", RSC Adv. 2016, 6, 94387-94398.
  • 172. Quan Liu, Qingfeng Xu, Huilong Dong, Hua Li, Dongyun Chen, Lihua Wang, Youyong Li, Jianmei Lu, "A salification-induced charge transfer effect for improving the resistive memory performance of azo derivative-based devices", RSC adv., 2016, 6, 10471.
  • 171. Xiaohui Yu, Huilong Dong, Lu Wang, Youyong Li*, "Strain Effects on the electronic and transport properties of TiO2 nanotubes", RSC adv., 2016, 6, 80431 - 80437.
  • 170. Xue Chen, Oleg Prezhdo, Zeyao Ma, Tingjun Hou, Zhenyu Guo*, Youyong Li*, "Ab Initio Phonon Coupled Nonadiabatic Relaxation Dynamics of [Au25(SH)18 ]- Clusters", Physica Status Solidi B: Basic Solid State Physics, 2016, 253, 458.
  • 169. Yujin Ji, Chunmiao Du, Xiaojuan Xu, Tingjun Hou, Youyong Li*, "Characterizing the morphology and efficiency of polymer solar cell by experiments and simulations", Molecular Simulation, 2016, 42:10, 836-845.
  • 168. Shuangquan Wang, Huiyong Sun, Hui Liu, Dan Li, Youyong Li, Tingjun Hou, "Perdicting hERG blockers by combining multiple pharmacophores and machine learning approaches", Molecular Pharmaceutics, 2016, 13, 2855-2866.
  • 167. Peichen Pan, Huiyong Sun, Hui Liu, Dan Li, Wenfang Zhou, Xiaotian Kong, Youyong Li, Huidong Yu, Tingjun Hou, "In Silico Exploration for Novel Type-I Inhibitors of Tie-2/TEK: The Performance of Different Filtering Criteria in Selecting Virtual Screening Candidates" Scientific Reports, 2016, 6, 37628.
  • 166. Fu Chen, Hui Liu, Huiyong Sun, Peichen Pan, Youyong Li, Dan Li, Tingjing Hou, "Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein docking", Phys. Chem. Chem. Phys. 2016, 18, 22129-22139.
  • 165. Zhe Wang, Huiyong Sun, Xiaojun Yao, Dan Li, Lei Xu, Youyong Li, Sheng Tian, Tingjun Hou, "Comprehensive evaulation of ten docking programs on a diverse set of protein-ligand complexes: prediction accuracy of sampling power and scoring power", Phys. Chem. Chem. Phys., 2016, 18, 12964.
  • 164. Huiyong Sun, Peichen Pan, Sheng Tian, Lei Xu, Xiaotian Kong, Youyong Li, Dan Li, Tingjun Hou, "Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery", Scientific Reports, 2016, 6, 24817.
  • 163. Huiyong Sun, Pengcheng Chen, Dan Li, Youyong Li, Tingjun Hou, "Directly-binding rather than induced-fit dominated binding affinity difference in (S) and (R)-crizotinib bound MTH1", Journal of Chemical Theory and Computation, 2016, 12, 851-860.
  • 162. Tailong Lei, Dan Li, Youyong Li, Huiyong Sun, Tingjun Hou, "ADMET Evaluation in Drug Discovery. 15. Accurate Prediction of Rat Oral Acute Toxicity Using Relevance Vector Machine and Consensus Modeling", Journal of Cheminformatics, 2016, 8, 6.
  • 161. Qian Zhang, Ting Feng, Huiyong Sun, Peichen Pan, Youyong Li, Dan Li, Tingjun Hou, "Recent advances on protein-protein docking" Current Drug Targets, 2016, 17, 999.
  • 160. Lei Xu, Dan Li, Li Tao, Yanling Yang, Youyong Li, Tingjun Hou, "Binding mechanisms of 1,4-dihydropyridine derivatives to L-ytpe calcium channel Cav1.2: Molecular Modeling Study.", Mol. Biosyst., 2016, 12, 379-390.
  • 159. Hui Liu, Dan Li, Youyong Li, Tingjun Hou, "Atomistic molecular dynamics simulations of ATP-binding cassette transporters", WIREs Computational Molecular Science, 2016, 6:255-265.
  • 158. Xiaotian Kong, Huiyong Sun, Peichen Pan, Sheng Tian, Dan Li, Youyong Li*, Tingjun Hou*, "Molecular Principle of Cyclin-dependent Kinases Selectivity of 4-(Thiazol-5-yl)-2-(phenylamino) pyrimidine-5-carbonitrile Derivatives Revealed by Molecular Modeling Studies", Phys. Chem. Chem. Phys., 2016, 18, 2034.

2015

  • 157. Robin Ohmann, Luis K. Ono, Hui-Seon Kim, Haiping Lin, Michael V. Lee, Youyong Li*, Nam-Gyu Park*, Yabing Qi*, "Real-space imaging of the atomic structure of organic-inorganic perovskite", J. Am. Chem. Soc., 2015, 137, 16049-16054. (highlighted by X-MOL http://www.x-mol.com/news/1863 )
  • 156. Chunmiao Du, Yujin Ji, Junwei Xue, Tingjun Hou, Jianxin Tang, Shuit-Tong Lee, Youyong Li*, "Morphology and Performance of Polymer Solar Cell Characterized by DPD Simulation and Graph Theory", Scientific Reports, 2015, 5, 16854; doi: 10.1038/srep16854.
  • 155. Xiaojuan Xu, Yujin Ji, Chunmiao Du, Tingjun You, Youyong Li*, "The Prediction of the morphology and PCE of Small Molecular Organic Solar Cells", RSC Advances, 2015, 5, 70939-70948.
  • 154. Xuejie Dang, Huilong Dong, Lu Wang, Yanfei Zhao, Zhenyu Guo, Tingjun Hou, Youyong Li*, Shuit-Tong Lee*, "Semiconducting Graphene on Silicon from First-Principle Calculations", ACS Nano, 2015, 9, 8562-8568.
  • 153. Chunmiao Du, Haiping Lin,* Bin Lin, Zeyao Ma, Tingjun Hou, Jianxin Tang and Youyong Li*, "MoS2 supported platinum single atom and its superior catalytic activity for CO oxidation: a density functional theory study", Journal of Materials Chemistry A, 2015, 3, 23113-23119. (Back Cover Story)
  • 152. Peichen Pan, Sheng Tian, Huiyong Sun, Xiaotian Kong, Wenfang Zhou, Dan Li, Youyong Li, Tingjun Hou, "Identification and Preliminary SAR Analysis of Novel Type-I Inhibitors of TIE-2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro Models", Journal of Chemical Information and Modeling, 2015, 55, 2693-2704.
  • 151. Mingyun Shen, Sheng Tian, Peichen Pan, Huiyong Sun, Dan Li, Youyong Li, Hefeng Zhou, Chuwen Li, Simon Ming-Yuen Lee, Tingjun Hou, "Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays", Scientific Reports, 2015, 5, 16749, doi: 10.1038/srep16749.
  • 150. Huilong Dong, Bin Lin, Keith Gilmore, Tingjun Hou, Shuit-Tong Lee, Youyong Li*, "Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reduction reaction", Journal of Power Sources, 2015, 299, 371-379.
  • 149. Huilong Dong, Tingjun Hou, Shuit-Tong Lee, Youyong Li*, "New Ti-decorated B40 fullerene as a promising hydrogen storage material", Scientific Reports, 2015, 5, 09952; doi: 10.1038/srep09952.
  • 148. Huilong Dong, Keith Gilmore, Bin Lin, Tingjun Hou, Shuit-Tong Lee, Zhenyu Guo*, and Youyong Li*, "Adsorption of metal adatom on nanographene: Computational investigations", Carbon, 2015, 89, 249-259.
  • 147. Huilong Dong, Zhenyu Guo, Keith Gilmore, Chunmiao Du, Tingjun Hou, Shuit-Tong Lee, Youyong Li*, "Band gap modulation of Si-C binary core/shell nanowires by composition and ratio", Nanotechnology, 2015, 26, 275201.
  • 146. Huilong Dong, Bin Lin, Keith Gilmore, Tingjun Hou, Shuit-Tong Lee, Youyong Li*, "B40 fullerene: an efficient material for CO2 capture, storage and separation", Current Applied Physics, 2015, 15, 1084-1089.
  • 145. Shuo Deng, Lu Wang*, Tingjun Hou, Youyong Li*, "Two-Dimensional MnO2 as a Better Cathode Mateiral for Lithium Ion Batteries", J. Phys. Chem. C, 2015, 119, 28783-28788.
  • 144. Xiaotian Sun, Lu Wang*, Haiping Lin, Tingjun Hou, Youyong Li*, "Induce Magnetism into Silicene by Embedding Transition-Metal Atoms", Appl. Phys. Lett., 2015, 106, 222401. (Cover Story)
  • 143. Min Li, Lu Wang*, Ningning Yu, Xiaotian Sun, Tingjun Hou and Youyong Li*, "Structural stability and band gap tunability of single-side hydrogenated graphene from first principles calculations", J. Mater. Chem. C, 2015, 3, 3645.
  • 142. Ningning Yu, Lu Wang*, Min Li , Xiaotian Sun, Tingjun Hou, Youyong Li*, "Molybdenum Disulfide as a Highly Efficient Absorbent for Non-polar Gases", Phys. Chem. Chem. Phys., 2015, 17, 11700-11704.
  • 141. Mingye Yang, Lu Wang*, Min Li, Tingjun Hou, Youyong Li*, "Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study", AIP Advances, 2015, 5, 067136.
  • 140. Biao Yang , Jonas Björk , Haiping Lin , Xiaoqing Zhang , Haiming Zhang , Youyong Li , Jian Fan , Qing Li , and Lifeng Chi, "Synthesis of Surface Covalent Organic Frameworks via Dimerization and Cyclotrimerization of Acetyls", J. Am. Chem. Soc., 2015, 137, 4904-4907 .
  • 139. Haiming Zhang, Haiping Lin, Kewei Sun, Long Chen, Yulian Zagranyarski, Nabi Aghdassi, Steffen Duhm, Qing Li, Dingyong Zhong, Youyong Li, Klaus Müllen, Harald Fuchs, and Lifeng Chi, "On-surface Synthesis of Rylene-type Graphene Nanoribbons", J. Am. Chem. Soc., 2015, 137, 4022-4025.
  • 138. Qianfeng Gu, Jinghui He, Dongyun Chen, Huilong Dong, Youyong Li, Hua Li, Qingfeng Xu, Jianmei Lu, "Multilevel conducance switching of a memory device induced by enhanced intermolecular charge transfer", Advanced Materials, 2015, 27, 5968-5973.
  • 137. Yiling Zhong, Xiaotian Sun, Siyi Wang, Fei Peng, Feng Bao, Yuanyuan Su, Youyong Li, Shuit-Tong Lee, Yao He, "Facile, large-quantity synthesis of stable, tunable-color silicon nanoparticles and their application for long term cellular imaging", ACS Nano, 2015, 9, 5958-5967.
  • 136. Kai Yao, Pengli Tan, Yinchan Luo, Liangzhu Feng, Ligeng Xu, Zhuang Liu, Youyong Li*, Rui Peng*, "Graphene Oxide Selectively Enhances Thermostability of Trypsin" ACS Applied Materials & Interfaces, 2015, 7, 12270-12277.
  • 135. Guangbao Yang, Hua Gong, Xiaoxin Qian, Pengli Tan, Zhiwei Li, Teng Liu, Jingjing Liu, Youyong Li*, Zhuang Liu*, "Mesoporous silica nanorods intrinsically doped with photosensitizers as a multifunctional drug carrier for combination therapy of cancer" Nano Research, 2015, 8, 751-764.
  • 134. Chongqian Zhang, Chunmiao Du, Zhiwei Feng, Jingyu Zhu,Youyong Li*, “HQSAR, docking, and molecular dynamics studies of inhibitors for CXCR4”, Chemical Biology & Drug Design, 2015, 85, 119-136.
  • 133. Xiaotian Kong, Peichen Pan, Dan Li, Sheng Tian, Youyong Li*, Tingjun Hou*, "Importance of Protein Flexibility in Ranking Inhibitor Affinities: Modeling the Binding Mechanisms of Piperidine Carboxamides as Type I1/2 ALK Inhibitors", Phys. Chem. Chem. Phys., 2015, 17, 6098.
  • 132. Pengli Tan, Zhiwei Feng, Liling Zhang, Tingjun Hou, Youyong Li*, “The mechanism of proton translocation in respiratory complex I from molecular dynamics”, Journal of Receptors and Signal Transduction, 2015, 35, 170-179.
  • 131. Xueli Shen, Xiaodong Wei, Pengli Tan, Yingguo Yu, Biao Yang, Zhongmiao Gong, Haiming Zhang, Youyong Li, Qing Li, Yongshu Xie and Lifeng Chi, “Concentration Controlled Reversible Phase Transitions in Self-Assembled Monolayer on HOPG Surfaces,” Small, 2015, 11, 2284-2290.
  • 130. Yue Hu, Bin Lin, Peng He, Youyong Li, Yining Huang, Yang Song, "The structural stability of and enhanced CO2 storage in MOF MIL-68 (In) under high pressures probed by FTIR spectroscopy", Chemistry - A European Journal, 2015, 21, 18739-18748.
  • 129. Jianyu Yuan, Yu Liu, Huilong Dong, Xiaobo Shi, Zeke Liu, Youyong Li, Wanli Ma, "The effect of molecular geometry on the polymer/fullerene ratio in polymer solar cells", Polymer Chemistry, 2015, 6, 7550-7557.
  • 128. Yong Ma, Hong-Xia Chen, Feng Zhou, Hua Li, Huilong Dong, Youyong Li, Zhijun Hu, Qingfeng Xu, Jianmei Lu, "Metal complex modified azo polymers for multilevel organic memories", Nanoscale, 2015, 7, 7659.
  • 127. Yong Ma, Peiyang Gu, Feng Zhou, Huilong Dong, Youyong Li, Qingfeng Xu, Jianmei Lu, Wanli Ma, ""Different interactions between a metal electrode and an organic layer and their different electrical bistability performances", RSC Adv., 2015, 5, 7083-7089.
  • 126. Shuangying Ma, Chaoyu He, L. Z. Sun, Haiping Lin, Youyong Li, K. W. Zhang, "Stability of two-dimensional PN monolayer sheets and their electronic properties" , Phys. Chem. Chem. Phys., 2015, 17, 32009.
  • 125. Yu Zhang, Lei Xu, Zhiqiang Zhang, Zhiyu Zhang, Longtai Zheng, Dan Li, Youyong Li, Feng Liu, Kunqian Yu, Tingjun Hou, Xuechu Zhen, "Structure−Activity Relationships and Anti-inflammatory Activities of N-Carbamothioylformamide Analogues as MIF Tautomerase Inhibitors", Journal of Chemical Information and Modeling, 2015, 55, 1994-2004.
  • 124. Huiyong Sun, Sheng Tian, Youyong Li, Dan Li, Peichen Pan, Tingjun Hou, "Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations", Scientific Reports, 2015, 5, 8457.
  • 123. Sheng Tian, Junmei Wang, Youyong Li, Dan Li, Lei Xu, Tingjun Hou, "The application of in silico drug-likeness predictions in pharmaceutical research" Advanced Drug Delivery Reviews, 2015, 86, 2-10.
  • 122. Mingyun Shen, Peichen Pan, Youyong Li, Dan Li, Huidong Yu, Tingjun Hou, "Farnesyltransferase (FTase) and geranylgeranyltransferase I (GGTase-I): structures, mechanism, inhibitors and molecular modeling", Drug Discovery Today, 2015, 20, 267-276.
  • 121. Huali Shi, Sheng Tian, Youyong Li, Dan Li, Huidong Yu, Xuechu Zhen, Tingjun Hou, "ADMET Evaluation in Drug Discovery. 14. Prediction of human pregnane X receptor activators by using naïve Bayesian classification technique", Chemical Research in Toxicology, 2015, 28, 116-125.
  • 120. Yan Guan, Huiyong Sun, Peichen Pan, Youyong Li, Dan Li, Tingjun Hou, "Exploring Resistance Mechanisms of HCV NS3/4A Protease Mutations to MK5172: Insight from Molecular Dynamics Simulations and Free Energy Calculations" Mol. Biosyst., 2015, 11, 2568-2578.
  • 119. Lei Xu, Youyong Li, Dan Li, Peng Xu, Sheng Tian, Huiyong Sun, Hui Liu, Tingjun Hou, "Exploring the binding mechanisms of MIF to CXCR2 by theoretical approaches" Phys. Chem. Chem. Phys., 2015, 17, 3370-3382.

2014

  • 118. Zhenyu Guo, Oleg Prezhdo, Tingjun Hou, Xue Chen, Shuit-Tong Lee, Youyong Li*, "Fast Energy Relaxation by Trap States Decreases Electron Mobility in TiO2 Nanotubes: Time-Domain Ab Initio Analysis", J. Phys. Chem. Lett., 2014, 5, 1642.
  • 117. Xiaotian Sun, Zhiwei Feng, Tingjun Hou, Youyong Li* , "The Mechanism of Graphene Oxide as an Enzyme Inhibitor from Molecular Dynamics Simulations", ACS Applied Materials & Interfaces, 2014, 6, 7153.
  • 116. Qian Chen, Chao Wang, Zhixiong Zhan, Weiwei He, Zhenping Cheng, Youyong Li*, Zhuang Liu*, "Near-infrared dye bound albumin with separated imaging and therapy wavelength channels for imaging-guided photothermal therapy", Biomaterials, 2014, 35, 8206.
  • 115. Zhihong Si, Lihua Qiu, Huilong Dong, Fenglou Gu, Youyong Li*, Feng Yan*, “Effects of Substituents and Substitution Positions on Alkaline Stability of Imidazolium Cations and Their Corresponding Anion-Exchange Membranes”, ACS Applied Materials & Interfaces, 2014, 6, 4346.
  • 114. Huilong Dong, Fenglou Gu, Min Li, Bencai Lin, Zhihong Si, Tingjun Hou, Feng Yan, Shuit-Tong Lee, and Youyong Li*, "Improving the alkaline stability of imidazolium cations by substitution", ChemPhysChem, 2014, 15, 3006.
  • 113. Xiaotian Sun, Zhiwei Feng, Liling Zhang, Tingjun Hou, Youyong Li*, "The selective interaction between silica nanoparticles and enzymes from molecular dynamics simulations", Plos One, 2014, 9, e107696, http://dx.plos.org/10.1371/journal.pone.0107696.
  • 112. Sheng Tian, Huiyong Sun, Pekchen Pan, Dan Li, Xuechu Zhen*, Youyong Li*, Tingjun Hou*, "Assessing ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility", J. Chem. Inf. Model, 2014, 54, 2664-2679.
  • 111. Jian Niu, Dong Wang, Haili Qin, Xiong Xiong, Pengli Tan, Youyong Li, Rui Liu, Xuxin Lu, Jian Wu, Ting Zhang, Weihai Ni, and Jian Jin, “Novel Polymer-free Iridescent Lamellar Hydrogel for 2D-Confined Growth of Ultrathin Au Membranes”, Nature Communications, 2014, 5, 3313.
  • 110. Jianyu Yuan, Huilong Dong, Ming Li, Xiaodong Huang, Jun Zhong, Youyong Li, Wanli Ma, "High Polymer/Fullerene Ratio Realized in Efficient Polymer Solar Cells by Tailoring of the Polymer Side-Chains", Advanced Materials, 2014, 26, 3624.
  • 109. Fenglou Gu, Huilong Dong, Youyong Li, Zhe Sun, and Feng Yan, "Base stable pyrrolidinium cations for alkaline anion exchange membrane applications", Macromolecules, 2014, 47, 6740-6747.
  • 108. Fenglou Gu, Huilong Dong, Youyong Li, Zhihong Si, and Feng Yan, “Highly Stable N3-substituted Imidazolium-based Alkaline Anion Exchange Membranes: Experimental Studies and Theoretical Calculations”, Macromolecules, 2014, 47, 208.
  • 107. Huan Dong, Hailiang Hu, Yang Liu, Jun Zhong, Guangju Zhang, Fangfang Zhao, Xuhui Sun, Youyong Li, Zhenhui Kang, “Obtaining Chiral Metal-Organic Frameworks via Prochirality Synthetic Strategy with Achiral Ligands Step-by-step”, Inorganic Chemistry, 2014, 53, 3434.
  • 106.Ruihua Liu, Hui Huang, Haitao Li, Yang Liu, Jun Zhong, Youyong Li, Shuo Zhang, and Zhenhui Kang, “Metal nanoparticle/carbon quantum dot composite as photocatalyst for high efficiency cyclohexane oxidation”, ACS Catalysis, 2014, 4, 328.
  • 105. Feng Zhou, Pengli Tan, Yong Ma, Youyong Li, Najun Li, Hua Li, Lihua Wang, Hongwei Gu, Qingfeng Xu, and Jianmei Lu "Light Emission in Water-Containing Cocrystals: the Influence of Water Molecules on the Fluorescence Properties of a Schiff-Base Molecule", Chem. Asian J. 2014, 9, 223-228.
  • 104. C. G. Jin, Y. Yang, Z. F. Wu, L. J. Zhuge, Q. Han, X. M. Wu, Y. Y. Li, Z. C. Feng, "Tunable ferromagnetic behavior in Cr doped ZnO nanorod arrays through defect engineering", J. Mater. Chem. C, 2014, 2, 2992.
  • 103. Lei Xu, Yu Zhang, Longtai Zheng, Chunhua Qiao, Youyong Li, Dan Li, Xuechu Zhen, Tingjun Hou, "Discovery of novel inhibitors targeting macrophage migration inhibitory factor via structure-based virtual screening and bioassays", J. Med. Chem., 2014, 57, 3737.
  • 102. Huiyong Sun, Youyong Li, Mingyun Shen, Sheng Tian, Lei Xu, Peichen Pan, Yan Guan, Tingjun Hou, "Assessing the Performance of MM/PBSA and MM/GBSA Methods. 5. Improved Docking Performance by Using High Solute Dielectric Constant MM/GBSA and MM/PBSA Rescoring" Phys. Chem. Chem. Phys., 2014, 16, 22035-22045.
  • 101. Huiyong Sun, Youyong Li, Sheng Tian, Lei Xu, Tingjun Hou, "Assessing the Performance of MM/PBSA and MM/GBSA Methods. 4. Accuracies of MM/PBSA and MM/GBSA Methodologies Evaluated by Various Simulation Protocols using PDBbind Data Set", Phys. Chem. Chem. Phys., 2014, 16, 16719.
  • 100. Huiyong Sun, Youyong Li, Sheng Tian, Junmei Wang, Tingjun Hou, “P-loop Conformation Governed Crizotinib Resistance in G2032R-mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape”, PLOS Computational Biology, 2014, 10, e1003729.
  • 99. Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Jian Zhang, Tingjun Hou, "MORT: a powerful foundational library for computational biology and CADD", Journal of Cheminformatics, 2014, 6, 36.
  • 98. Yan Guan, Huiyong Sun, Youyong Li, Peichen Pan, Dan Li, Tingjun Hou, "The competitive binding between inhibitors and substrates of HCV NS3/4A protease: a general mechanism of drug resistance", Antiviral Research, 2014, 103, 60.
  • 97. Dan Li; Lei, Chen; Youyong Li; Sheng Tian; Huiyong Sun; Tingjun Hou, "ADMET Evaluation in Drug Discovery. 13. Development of in silico Prediction Models for P-glycoprotein Substrates", Molecular Pharmaceutics, 2014, 11, 716.
  • 96. Xuwen Wang, Peicheng Pan, Youyong Li, Dan Li, Tingjun Hou, “Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study”, Molecular BioSystems, 2014, 10, 1196.
  • 95. Jingyu Zhu, Peichen Pan, Youyong Li, Dan Li, Xinliang Mao, Tingjun Hou, “Theoretical Studies on Beta and Delta Isoform-specific Binding Mechanisms of Phosphoinositide 3-Kinase Inhibitors”, Molecular BioSystems, 2014, 10, 454.

2013

  • 94. Huilong Dong, Tingjun Hou, Xiaotian Sun, Youyong Li*, Shuit-Tong Lee, "The structures and properties of Si/SiOR2R core/shell quantum dots studied by density-functional tight-binding calculations" Appl. Phys. Lett., 2013, 103, 123115.
  • 93. Liang Wu, Tingjun Hou, Youyong Li*, K. S. Chan*, Shuit-Tong Lee, "First-Principles Study on Migration and Coalescence of Point Defects in Mono-layer Graphene", J. Phys. Chem. C, 2013, 117, 17066.
  • 92. Yanfei Zhao, Tingjun Hou, Youyong Li*, K. S. Chan*, Shuit-Tong Lee, “Effective increasing of optical absorption of TiO2 by introducing trivalent titanium”, Appl. Phys. Lett. 2013, 102, 171902.
  • 91. Xiaohui Yu, Tingjun Hou, Youyong Li*, Xuhui Sun*, Shuit-Tong Lee, "Effective Band Gap Reduction of Titanium Oxide Semiconductors by Codoping from First-Principles Calculations", Int. J. Quant. Chem., 2013, 113, 2546-2553.
  • 90. Zhiwei Feng, Tingjun Hou, Youyong Li*, “Transport of nucleosides in vcCNT facilitated by sodium gradients from Molecular Dynamics”, Molecular Biosystems, 2013, 9, 2142.
  • 89. Baokun Li, Tingjun Hou, Chongqian Zhang, Youyong Li*, “QSAR of pyrazole oxadiazole derivatives as s1p1 agonists studied by CoMFA, CoMSIA and docking”, Letters in Drug Design & Discovery, 2013, 10, 836.
  • 88. Ming Liu, Tingjun Hou, Zhiwei Feng, Youyong Li*, “The flexibility of P-glycoprotein for its poly-specific drug binding from molecular dynamics”, Journal of biomolecular structure and dynamics, 2013, 31, 612.
  • 87. Xiaohui Yu, Tingjun Hou, Xuhui Sun*, Youyong Li*, "Atomistic structures and phase transition of In2Se3 Nanowires studied by DFT calculations and synchrotron radiation X-ray Diffraction", Solid State Communications, 2013, 162, 28.
  • 86. Huiyong Sun, Youyong Li*, Dan Li, Tingjun Hou*, "Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches", J. Chem. Inf. Model., 2013, 53, 2376.
  • 85. Peichen Pan, Lin Li, Dan Li, Youyong Li, Tingjun Hou, " Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations", Antiviral Research, 2013, 100, 356.
  • 84. Sheng Tian, Huiyong Sun, Youyong Li, Peichen Pan, Dan Li, Tingjun Hou, "Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures" , J. Chem. Inf. Model. 2013, 53, 2743.
  • 83. Peichen Pan, Mingyun Shen, Youyong Li, Huidong Yu, Dan Li, Tingjun Hou, "Advances in the development of Rho-associated protein kinase (ROCK) inhibitors" Drug Discovery Today, 2013, 18, 1323-1333.
  • 82. Qian Zhang, Junmei Wang, Ginés D. Guerrero, José M. Cecilia, José M. García, Youyong Li, Horacio Pérez-Sánchez, Tingjun Hou, "Accelerated Conformational Entropy Calculations Using Graphic Processing Unit", J. Chem. Inf. Model., 2013, 53, 2057.
  • 81. Mingyun Shen, Shunye Zhou, Youyong Li, Dan Li, Tingjun Hou, "Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design", Molecular Biosystems, 2013, 9, 2435.
  • 80. Sheng Tian, Youyong Li, Dan Li, Xiaojie Xu, Junmei Wang, Qian Zhang, Tingjun Hou, "Modeling compound-target interaction network ofTraditional Chinese Medicines for type II diabetes mellitus: insight for polypharmacology and drug design",J. Chem. Inf. Model., 2013, 53, 1787.
  • 79. Lei Xu, Huiyong Sun, Youyong Li, Junmei Wang, Tingjun Hou, "Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models", Journal of Physical Chemistry B, 2013, 117, 8408.
  • 78. Peichen Pan, Youyong Li, Huidong Yu, Tingjun Hou, "Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches",J. Chem. Inf. Model., 2013, 53, 997.
  • 77. Shunye Zhou, Youyong Li, Tingjun Hou, "Feasibility of using molecular docking-based virtual screening for searching dual target kinase inhibitors",J. Chem. Inf. Model., 2013, 53, 982.
  • 76. Lei Xu, Youyong Li, Huiyong Sun, Dan Li,Tingjun Hou, "Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches", Molecular Biosystems, 2013, 9, 2107.
  • 75. Sichao Wang, Youyong Li, Lei Xu, Tingjun Hou, "Advances on predicting hERG blockage in silico", Current Topics in Medicinal Chemistry, 2013, 13, 1317.
  • 74. Lei Xu, Youyong Li, Huiyong Sun, Xuechu Zhen, Chunhua Qiao, Sheng Tian, Tingjun Hou, "Current developments of macrophage migration inhibitory factor (MIF) inhibitors", Drug Discovery Today, 2013, 18, 592.
  • 73. Lin, Bencai; Dong, Huilong; Li, Youyong; Si, Zhihong; Gu, Fenglou; Yan, Feng, "Alkaline Stable C2-substituted Imidazolium-based Anion-Exchange Membranes", Chemistry of Materials, 2013, 25, 1858.
  • 72. Tao Yang, Zuoquan Jiang, Xiaodong, Huang, Huaixin Wei, Jianyu Yuan, Wei Yue, Youyong Li, Wanli Ma, "Design and synthesis of soluble dibenzosuberane-substituted fullerene derivatives for bulk-heterojunction polymer solar cells", Organic Electronics, 2013, 14, 2184.
  • 71. Jianyu Yuan, Xiaodong Huang, Huilong Dong, Jialing Lu, Tao Yang, Youyong Li, Aidan Gallagher, Wanli Ma, “Structure, band gap and energy level modulations for obtaining efficient materials in inverted polymer solar cells”,Organic Electronics, 2013, 14, 635.
  • 70. Jianyu Yuan, Yaping Zang, Huilong Dong, Guojun Liu, Chong-an Di, Youyong Li and Wanli Ma. "Effect of a furan p-bridge on polymer coplanarity and performance in organic field effect transistors". Polym. Chem., 2013, 4, 4199.
  • 69. Weisong Zhang, Jingjing Gong, Zhenhui, Kang, Hailiang Hu, Zhenyu Guo, Youyong Li, Yang Liu, Hengchao Zhang, Lili Zhang, Yanan Yang, Shuit-Tong Lee, “Molecule design and isomorphism synthesis towards artificial enzymes”, CRYSTENGCOMM, 2013, 15, 662.
  • 68. Jiangyong Gu, Qian Li, Lirong Chen, Youyong Li, Tingjun Hou, Gu Yuang, Xiaojie Xu, "Platelet Aggregation Pathway Network-Based Approach for Evaluating Compounds Efficacy", Evidence-Based Complementary and Alternative Medicine, 2013, 425707.
  • 67. Mingyun Shen, Huidong Yu, Youyong Li, Pixu Li, Peichen Pan, Shunye Zhou, Liling Zhang, Shang Li, Simon Ming-Yuen Lee, Tingjun Hou, "Discovery of Rho-kinase inhibitors by docking-based virtual screening", Molecular Biosystems, 2013, 9, 1511.
  • 66. Mingyun Shen, Shunye Zhou, Youyong Li, Peichen Pan, Liling Zhang, Tingjun Hou, "Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations", Molecular Biosystems, 2013, 9, 361-374.
  • 65. Sheng Tian, Youyong Li, Junmei Wang, Xiaojie Xu, Lei Xu, Xiaohong Wang, Lei Chen, Tingjun Hou," Drug-likeness analysis of Traditional Chinese Medicines: 2. characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from Traditional Chinese Medicines", Journal of Chemoinformatics, 2013, 5, 5.
  • 64. Jianyu Yuan, Zhichun Zhai, Huilong Dong, Jing Li, Zuoquan Jiang, Youyong Li, Wanli Ma, "Efficient Polymer Soar Cells with a high open circuit voltage of 1 volt", Advanced Functional Materials, 2013, 23, 885-892.
  • 63. Zhiwei Feng, Tingjun Hou, Youyong Li*, “Docking and MD study of Histamine H4R based on the crystal structure of H1R,” Journal of Molecular Graphics and Modeling, 2013, 39, 1-12.
  • 62. Chongqian Zhang, Tingjun Hou, Zhiwei Feng, Youyong Li*, “Structure-based development of antagonists for Chemokine Receptor CXCR4”, Current Computer-aided Drug Design, 2013, 9, 60-75.

2012

  • 61. Junwei Xue, Tingjun Hou, Youyong Li*, “Optimal parameters for morphology of BHJ solar cells from simulations”, Appl. Phys. Lett. 2012, 100, 053307.
  • 60. Xiaohui Yu, Tingjun Hou, Xuhui Sun*, Youyong Li*, “The influence of defect on Mo-doped TiO2 by First Principles Studies”, ChemPhysChem, 2012, 13, 1514.
  • 59. Yaguang Zhao, Huilong Dong, Youyong Li*, Xuefeng Fu* “Living radical polymerization of acrylates and acrylamides mediated by a versatile cobalt porphyrin complex”, Chem. Commun., 2012, 48, 3506-3508.
  • 58. Shifeng Miao, Hua Li, Qingfeng Xu, Youyong Li, Shunjun Li, Najun Li, Lihua Wang, Junwei Zheng, Jianmei Lu, "Tailoring of Molecular Planarity to reduce charge injection barrier for high performance small-molecule-based ternary memory device with low threshold voltage", Advanced Materials, 2012, 24, 6210-6215.
  • 57. Yanfei Zhao, Tingjun Hou, Liang Wu, Youyong Li*, and Shuit-Tong Lee, “Density Functional Calculations on Silicon Carbide Nanostructures”, Journal of Computational and Theoretical Nanoscience, 2012, 9, 1980-1998.
  • 56. Liang Wu, Tingjun Hou, Yi Wang, Yanfei Zhao, Zhenyu Guo, Youyong Li*, Shuit-Tong Lee, “First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped”, Journal of Alloys and Compounds, 2012, 541, 250.
  • 55. Huilong Dong, Tingjun Hou, Yaguang Zhao, Xuefeng Fu*, Youyong Li*, “DFT study of cobalt porphyrin complex for living radical polymerization of olefins”, Computational and Theoretical Chemistry, 2012, 1001, 51-59.
  • 54. Jingyu Zhu, Youyong Li, Huidong Yu, Liling Zhang, Xinliang Mao, Tingjun Hou, “Insight into the structural requirements of narlaprevir-type inhibitors of NS3/NS4A protease based on HQSAR and molecular field analyses”, Combinatorial Chemitry & High Throughput Screening, 2012, 15, 439-450.
  • 53. Lei Chen, Youyong Li, Huidong Yu, Liling Zhang, Tingjun Hou, “Computational models for predicting substrates and inhibitors of P-glycoprotein.”, Drug Discovery Today, 2012, 17, 343-351.
  • 52. Sichao Wang, Youyong Li, Junmei Wang, Lei Chen, Liling Zhang, Huidong Yu, Tingjun Hou, “ADME Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage”, Molecular Pharmaceutics, 2012, 9, 996-1010.
  • 51. Tingjun Hou, Nan Li, Youyong Li, Wei Wang, “Characterization of domain- peptide interaction interface: prediction of SH3 domain-mediated protein- protein interaction network in yeast by generic structure-based models”, Journal of Proteome Research, 2012, 11, 2982-2995.
  • 50. Dongyue Cao, Junmei Wang, Rui Zhou, Youyong Li, Huidong Yu, and Tingjun Hou, “ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs”,J. Chem. Inf. Model., 2012, 52, 1132-1137.
  • 49. Lei Xu, Youyong Li, Lin Li, Shunye Zhou, Tingjun Hou, “Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations”, Molecular Biosystems, 2012, 8, 2260-2273.
  • 48. Sheng Tian, Junmei Wang, Youyong Li, Xiaojie Xu, Tingjun Hou, “Drug-likeness Analysis of Traditional Chinese Medicines: 3. Prediction of Drug-likeness Using Machine Learning Approaches”, Molecular Pharmaceutics, 2012, 9, 2875. 
  • 47. Lin Li, Youyong Li, Liling Zhang, Tingjun Hou, "Theoretical studies on the susceptibility of oseltamivir against variants of 2009 A/H1N1 influenza neuraminidase",J. Chem. Inf. Model., 2012, 52, 2715-2729.
  • 46. Mingyun Shen, Sheng Tian, Youyong Li, Qian Li, Xiaojie Xu, Junmei Wang and Tingjun Hou, "Drug-likeness analysis of Traditional Chinese Medicines: 1. Property distributions of Drug-like compounds, Non-drug-like compounds and Natural compounds from Traditional Chinese Medicines", Journal of Cheminformatics, 2012, 4, 31.
  • 45. Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Liling Zhang, Tingjun Hou, "A rule-based algorithm for automatic bond type perception", Journal of Chemoinformatics, 2012, 4, 26.
  • 44. Zhiwei Feng, Tingjun Hou, Youyong Li*, “The studies on the interactions between β2 adrenergic receptor and Gs protein by molecular dynamics simulations”,J. Chem. Inf. Model., 2012, 52, 1005- 1014.
  • 43. Zhiwei Feng, Tingjun Hou, Youyong Li*, “Structure-based drug design for dopamine D3 receptor”, Comb. Chem. High Throughput Screen, 2012, 15, 775.
  • 42. Zhiwei Feng, Tingjun Hou, Youyong Li*, “Unidirectional peristaltic movement in multisite drug binding pocket of AcrB from molecular dynamics simulations”,Molecular Biosystems 2012, 8, 2699-2709.
  • 41. Zhiwei Feng, Tingjun Hou, Youyong Li*, “Selectivity and Activation of Dopamine D3R Receptor from Molecular Dynamics”, Journal of Molecular Modeling, 2012, 18, 5051..
  • 40. Zhiwei Feng, Tingjun Hou, Youyong Li*, “Concerted movement in pH-Dependent gating of FocA from Molecular Dynamics,”J. Chem. Inf. Model., 2012, 52, 2119-2131.

2011

  • 39. Yi Wang, Tingjun Hou, Sheng Tian, Shuit-Tong Lee, Youyong Li*, “Influence of doping effect on zinc oxide by first principles studies”, J. Phys. Chem. C, 2011, 115, 7706-7716. 
  • 38. Soo-Kyung Kim, Youyong Li, Ravinder, Abrol, Jiyoung Heo, William A. Goddard, “Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2B and 5-HT2C receptors”, J. Chem. Inf. Model., 2011, 51, 420-433.
  • 37. Tingjun Hou, Youyong Li, Wei Wang, “Prediction of peptides binding to the PKA RIIα subunit using a hierarchical strategy”, Bioinformatics, 2011, 27, 1814-1821.
  • 36. Sheng Tian, Youyong Li, Junmei Wang, Jian Zhang, Tingjun Hou, “ADME Evaluation in Drug Discovery. 9. Prediction of Oral Bioavailability in Human based on Molecular Properties and Structural Fingerprints”, Molecular Pharmaceutics, 2011, 8, 841-851.
  • 35. Jingyu Zhu, Junmei Wang, Huidong Yu, Youyong Li*, and Tingjun Hou*, “Recent Developments of In Silico Predictions of Oral Bioavailability.” Combinatorial Chemistry & High Throughput Screening, 2011, 14, 362-374.
  • 34. Tingjun Hou, Junmei Wang, Youyong Li, Wei Wang, “Assessing the performance of the MM/PBSA and MM/GBSA methods. II. The accuracy of ranking poses generated from docking”, Journal of Computational Chemistry, 2011, 32, 866-877.
  • 33. Lei Chen, Youyong Li, Qin Zhao, Hui Peng, and Tingjun Hou, “ADME Evaluation in Drug Discovery. 10. Predictions of P-Glycoprotein Inhibitors Using Recursive Partitioning and Naïve Bayesian Classification Techniques.” Molecular Pharmaceutics, 2011, 8, 889-900.
  • 32. Yang Li, Mingfa Peng, Jing Gao, Qingliang Li, Xuhui Sun* and Youyong Li*, Gang Yuan, Wen Wen and M. Meyyappan, “Thermal Phase Transformation of In2Se3 Nanowires studied by Synchrotron Radiation X-ray Diffraction and theoretical simulation”, Journal of Materials Chemistry, 2011,21,6944-6947.
  • 31. Tingjun Hou, Junmei Wang, Youyong Li, Wei Wang, “Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations”, 2011, J. Chem. Inf. Model, 51, 69-82.

2010

  • 30. Youyong Li*, Tingjun Hou “Computational simulation of drug delivery at molecular level” Current Medicinal Chemistry, 2010, 4482-4491.
  • 29. Andres Jaramillo-Botero, Mario Blanco, Youyong Li, Garrett McGuinness, William A Goddard, J. Comput. Theor. Nanosci. 2010, 7, 1238-1256.
  • 28. William. A. Goddard, Soo.-Kyung. Kim, Youyong Li et al. “Predicted 3D structures for adenosine receptors bound to ligands: Comparison to the crystal structure.”J. Struct. Biol. 2010, 170, 10-20.
  • 27. Soo-Kyung Kim, Youyong Li, Changmoon Park, Ravinder, Abrol, William A. Goddard, “Prediction of the 3D structure for the rat urotensin II G-protein-coupled receptor and comparison of the antagonis binding sites and binding selectivity between human and rat from atomistic simulations.” ChemMedChem, 2010, 5, 1594-1608.
  • 26. Youyong Li, Tingjun Hou, William A Goddard “Computational modeling of structure-function of G protein coupled receptors with applications for drug design.” Current Medicinal Chemistry, 2010, 17, 1167-1180.

2009

  • 25. Prabal Maiti, Youyong Li, Tahir Cagin, William A Goddard, “Structure of polyamidoamide dendrimers up to limiting generations: A mesoscale description.” J. Chem. Phys. 2009, 130, 144902. 
  • 24. Tingjun Hou, Youyong Li, Wei Zhang, Junmei Wang, “In silico predictions of intestinal absorption and bioavailability”, Combinatorial Chemistry & High Throughput Screening, 2009, 12, 497-506.

2002 ~ 2008

  • 23. Jun Yang, Mahender B. Dewal, Salvatore Profeta Jr., Mark D. Smith, Youyong Li, and Linda S. Shimizu, "Origins of selectivity for the [2+2] cycloaddition of alpha, beta-unsaturated ketones within a porous self-assembled organic framework." J. Am. Chem. Soc., 2008, 130, 612-621.
  • 22. Youyong Li, William A. Goddard III, “Prediction of the structure of G-Protein Coupled Receptor with application for drug design” Pacific Symposium on Biocomputing, 2008, 13, 344-353.
  • 21. Youyong Li, Fangqiang Zhu, Nagarajan Vaidehi, William A. Goddard III, et al. “Prediction of the 3D Structure and dynamics of Human DP G-Protein Coupled Receptor bound to an agonist and an antagonist”, J. Am. Chem. Soc. 2007, 129, 10720 -10731.
  • 20. Tingjun Hou, Junmei Wang, Youyong Li, “ADME evaluation in drug discovery. 8. The prediction of intestinal absorption by a support vector machine”,J. Chem. Inf. Model., 2007, 47, 2408-2415.
  • 19. Youyong Li, William A. Goddard III, “Continuous self avoiding walk with application to the description of polymer chains”, J. Phys. Chem. B. 2006, 110, 18134-18137.
  • 18. Youyong Li, Shiang-Tai Lin, William A. Goddard III, “Efficiency of various lattices from hardball to softball: theoretical study of thermodynamic properties of dendrimer liquid crystal from atomistic simulations”, J. Am. Chem. Soc. 2004, 126, 1872-1885.
  • 17. Youyong Li, William A. Goddard III, N. S. Murthy, “Crystal structure and properties of N6/AMCC copolymer from theory and fiber XRD”, Macromolecules 2003, 36, 900-907.
  • 16. Youyong Li, William A. Goddard III, “Nylon 6 Crystal Structures, Folds, and Lamellae from Theory”, Macromolecules 2002, 35, 8440-8455.

1997 ~ 2001

  • 15. Tingjun Hou, Lili Zhu, Youyong Li, et al. “The localization and adsorption of benzene and propylene in ITQ-1 zeolite: grand canonical Monte Carlo simulations”, J. Mol. Struct.-Theo. 2001, 535: 9-23.
  • 14. Youyong Li, Tingjun Hou, Senli Guo, Xiaojie Xu, “The Mesodyn simulation of pluronic water mixtures using the 'equivalent chain' method”, Phys. Chem. Chem. Phys., 2000, 2, 2749-2753.
  • 13. Jinfeng Wang, Xinruo Jia, Hong Zhong, Huizhong Wu, Youyong Li, Xiaojie Xu, Mingqian Li, Yen Wei. “Cinnamoyl shell-modified poly(amidoamine) dendrimers” J. Polym. Sci. Pol. Chem. 2000, 38, 4147-4153.
  • 12. Tingjun Hou, Youyong Li, Yuankang He, et al. “Substituents effect on the optical properties of benzonitrile and oligobenzonitriles” Chinese Chem. Lett. 2000, 11, 693-696.
  • 11. Tingjun Hou, Youyong Li, Ning Liao, et al. “Three-dimension quantitative structure-activity relationship analysis of some cinnamamides using comparative molecular similarity indices analysis (CoMSIA)” J. Mol. Model. 2000, 6, 438-445.
  • 10. Youyong Li; Senli Guo; Xiaojie Xu. PROGRESS IN CHEMISTRY, 2000, 12(4), 361.
  • 9. Youyong Li, Tingjun Hou, Kaixuan Wang, et al. “Theoretical study of the mesoscopic morphology of the pluronics water mixtures” ACTA CHIM SINICA 2000, 58 (4): 402-406.
  • 8. Zengru Wu, Youyong Li, Xiaojie Xu“Screening of Combinatorial Libraries and Its Application in Drug Discovery” PKU2000-03-20 Vol.36 No.2 pp.275-285.
  • 7. Tingjun Hou, Yu An, Youyong Li, et al. “Electrostatic interactions in three types of metallothioneins aggregates” ACTA CHIM SINICA 2000, 58 (3): 313-318.
  • 6. Tingjun Hou, Youyong Li, Yuankang He, et al., Substituent effect on the geometrical structures and electronic properties of benzonitrile oligobenzonitriles, Acta Phys-Chim Sin 2000, 16 (10): 886-891.
  • 5. Tingjun Hou, Youyong Li, Ning Liao, Xiaojie Xu, “Force field analysis based on genetic algorithm.”, Computational and applied chemistry, 2000, 17, 1-2.
  • 4. Lirong Chen, Tingjun Hou, Youyong Li, Xiaojie Xu, “Monte Carlo Simulation of Benzene on Y-type zeolite”,Computational and applied chemistry, 2000, 17, 45-46.
  • 3. Youyong Li, Tingjun Hou, Xiaojie Xu, “Mesocale Simulation of Pluronics polymer”, Computational and applied chemistry, 1999, 16, 365-366.
  • 2. Tingjun Hou, Junmei Wang, Youyong Li, et al. “Application of genetic algorithm to the QSAR research of pyrrolobenzothiazepinones and pyrrolobenzoxazepinones-novel and specific non-nucleoside HIV-1 reverse transcription inhibitors” Chinese Chem. Lett. 1998, 9, 651-654.
  • 1. Junmei Wang, Tingjun Hou, Youyong Li, et al. “The QSAR research of pyrrolobenzothiazepinones and pyrrolobenzo-xazepinones - Novel and specific non-nucleoside HIV-1 reverse transcriptase inhibitors” Chinese Chem. Lett. 1997, 8, 889-892.