2024
218. Qian-Cheng Zhao, Lin Chen, Sicong Ma*, Zhi-Pan Liu*, 'Artificial-Intelligence-driven Discovery of Pt-embedded germanosili-cate MFI Zeolite Catalysts for Propane Dehydrogenation', , submitted (pdf) (SI)
217. Ke-Xiang Zhang, Lin Chen*, Zhi-Pan Liu*, 'Does Rh-Hydride Phases Contribute to the Catalytic Activity of Rh Catalysts under Reductive Conditions?', J. Am. Chem. Soc., 2024, revision (pdf) (SI)
216. Yi-Bin Fang, Cheng Shang, Zhi-Pan Liu, Xin-Gao Gong 'Structural transitions in liquid semiconductor alloys: A molecular dynamics study with a neural network potential '', J. Chem. Phys., 2024, 161, 104504
215. Gu-Wen Chen, Sheng-Cai Zhu,* Liang Xu, Yao-Min Li, Zhi-Pan Liu,* Yanglong Hou,* and Ho-kwang Mao, 'The Transformation Mechanism of Graphite to Hexagonal Diamond under Shock Conditions', JACS Au, 2024, 4, 3413 (pdf)
214. Tong Guan, Cheng Shang*, Zhi-Pan Liu*, 'Local-softening Stochastic Surface Walking for Fast Exploration of Corrugated Potential Energy Surface', J. Chem. Theory Comput., 2024, revision (invited for VSI 'Developments of Theoretical and Computational Chemistry Methods in Asia”)(pdf) (SI)
213. Ke-Xiang Zhang, Zhi-Pan Liu*, 'In Situ Surfaced Mn-Mn Dimeric Sites Dictate CO Hydrogenation Activity and C2 Selectivity over MnRh Binary Catalysts', J. Am. Chem. Soc., 2024, 146, 27138 (pdf) (SI)
212. Sheng-Cai Zhu*, Zi-Yan Chen, Zhi-Pan Liu*, Yanglong Hou* 'Thermodynamics and Catalytic Activity of the Reduced Cu on Cu2O Surface from Machine Learning Atomic Simulation'', ACS Materials Letters, 2024, 6, 3690
211. 谢欣恬，马思聪，李晔飞，商城，刘智攀*, '基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用', 大学化学, 2024, in press (invited article) (pdf)
210. Zhuo-Yan Yao, Sicong Ma*, Zhi-Pan Liu*, 'Active Sites and Reaction Mechanisms of CO hydrogenation on Zinc-based Mixed Oxide Catalysts'', Science China Chemistry, 2024, 67, https://doi.org/10.1007/s11426-024-2212-0 ( invited review ) (pdf)
209. Xin-Tian Xie,# Zheng-Xin Yang,# Dongxiao Chen, Yun-Fei Shi, Pei-Lin Kang, Sicong Ma, Ye-Fei Li, Cheng Shang*, Zhi-Pan Liu*, 'LASP to the Future of Atomic Simulation: Intelligence and Automation'', Precision Chemistry, 2024, in press (invited review for LASP 3.7 software) (pdf)
208. Sicong Ma,#* Yanwei Cao,# Yun-Fei Shi, Cheng Shang, Lin He,* and Zhi-Pan Liu*, 'Data-Driven Discovery of Active Phosphine Ligand Space for Cross-Coupling Reaction'', Chem. Sci., 2024, 15, 13359 (pdf) (SI)
207. Zheng-Xin Yang, Xin-Tian Xie, Pei-Lin Kang, Zhen-Xiong Wang, Cheng Shang*, Zhi-Pan Liu*, 'Many-Body Function Corrected Neural Network with Atomic Attention (MBNN-att) for Molecular Property Prediction', J. Chem. Theory Comput., 2024, 20, 6717 (pdf) (SI)
206. Mengyue Wang#, Shengye Zhang#, Yue Gong, Wangyang Zhang, Yu Wang, Yupeng Chen, Qiang Zheng, Zhipan Liu*, Cen Tang*, 'Highly Stable Carboranyl Ligated Gold Nano-Catalysts for Regioselective Aromatic Bromination', Angew Chem. Int. Ed., 2024, 63, e202409283
205. Zi-Xing Guo, Guo-Liang Song*, Zhi-Pan Liu*, 'Artificial Intelligence Driven Molecule Adsorption Prediction (AIMAP) Applied to Chirality Recognition of Amino Acids Adsorption on Metals'', Chem. Sci., 2024, 15, 13369 (pdf) (SI)
204. Xiao Yang, Cheng Shang*, Zhi-Pan Liu*, 'Generalized Mechanism for the Solid Phase Transition of M2O3 (M=Al, Ga) Featuring Single Cation Migration and Martensitic Lattice Transformation'', Chin. J. Chem. Phys., 2024, 37, 465 (pdf) (SI)
203. Zheng-Yang Hu, Ling-Heng Luo, Cheng Shang*, Zhi-Pan Liu*, 'Free Energy Pathway Exploration of Catalytic Formic Acid Decomposition on Pt-group Metals in Aqueous Surroundings', ACS Catal., 2024, 14, 7684 (pdf) (SI)
202. Yunru Shi#, Yi-Fan Hu#, Jinyu Ye, Gang Zhong, Chungu Xia, Zhi-Pan Liu*, Yang Huang* and Lin He*, 'Stabilization of Pd0 by Cu Alloying: Theory-guided Design of Pd3Cu Electrocatalyst for Anodic Methanol Carbonylation',Angew Chem. Int. Ed., 2024, 63, e202401311
202. Meijia Xu#, Zheng-Yang Hu#, Xiaoyang Liang, Yifan Zhu, Honghe Ding, Jun Hu, Jinfeng Xu,Zhen Zhu, Zi-ang Wu, Xinwei Zhao, Weijun Guo, Kaiqi Nie, Yifan Ye, Junfa Zhu, Zhi-PanLiu*, Xiong Zhou*, Kai Wu*, 'Selective Cleavage of α-Olefins to Produce Acetylene and Hydrogen', J. Am. Chem. Soc. , 2024, 146, 12850
201. Yao Peng, Xia-Lan Si, Cheng Shang*, Zhi-Pan Liu*, 'Abundance of Low-Energy Oxygen Vacancy Pairs Dictates the Catalytic Performance of Cerium-Stabilized Zirconia', J. Am. Chem. Soc., 2024, 146, 10822 https://doi.org/10.1021/jacs.4c01285 (pdf) (SI)
200. Dongxiao Chen#, Lin Chen#, Qian-Cheng Zhao, Zheng-Xin Yang, Cheng Shang, Zhi-Pan Liu*, 'Square-pyramidal Subsurface Oxygen [Ag4OAg] Drives Selective Ethene Epoxidation on Silver', Nature Catalysis, 2024, 7, 536 (pdf) (SI)
199. Yikun Kang, Ye-Fei Li*, Zhi-Pan Liu*, 'Unveiling Curvature Effect on Fe Atom Embedded N-Doped Carbon Nanotubes for Electrocatalytic Oxygen Reduction Reactions Using Hybrid Quantum-Mechanics/Machine-Learning Potential', J. Phys. Chem. C. , 2024, 128, 8 (pdf) (SI)
2023
198. Shu-Hui Guan, Ye-Fei Li, Zhi-Pan Liu*, 'Structural Origin for the Enhanced Photocatalysis of Zr-Ti Oxide Composites from Machine Learning', J. Phys. Chem. C. , 2023, 46, 22537 (pdf) (SI)
197. Pei-Lin Kang, Zheng-Xin Yang, Cheng Shang*, Zhi-Pan Liu*, 'Global Neural Network Potential with Explicit Many-body Functions for Improved Descriptions of Complex Potential Energy Surface', J. Chem. Theory Comput. , 2023, 21, 7972 (pdf) (SI)
196. Yun-Fei Shi, Sicong Ma*; Zhi-Pan Liu*, 'Copper-based Catalysts for CO2 Hydrogenation: A Perspective on the Active Site', EES Catal., 2023, 1, 921 (pdf) (invited Perspective)
195. Qian-Yu Liu, Dongxiao Chen, Cheng Shang*; Zhi-Pan Liu*, 'Optimal Fe-C Coordination Ensemble for Hydrocarbon Chain Growth: A Full Fischer-Tropsch Synthesis Mechanism from Machine Learning', Chem. Sci., 2023, 14, 9461 (pdf) (SI)
194. Sicong Ma; Cheng Shang; Zhi-Pan Liu*, 'Destruction and Preservation of Nonstoichiometric ZnCr Oxide Catalyst from Machine-Learning Simulation', J. Catal., 2023, 426, 294 (pdf) (SI) (invited for 60 years Anniversary special issue)
193. Liu-Peng Zhao, Sheng-Ye Zhang, Hua-Kui Liu, Yu-Jing Cheng, Zhi-Pan Liu*, Lijia Wang*, and Yong Tang*, 'Insights into Stereoselectivity Switch in Michael Addition-Initiated Tandem Mannich Cyclizations and Their Extension from Enamines to Vinyl Ethers', J. Am. Chem. Soc., 2023, 145, 15553 (online)
192. Yi-Fan Hu, Ye-Fei Li*, Zhi-Pan Liu*, 'Structural Origin for Efficient Photoelectrochemical Water Splitting over Fe-modified BiVO4', ACS Catal., 2023, 13, 10167 (pdf) (SI)
191. Yun-Fei Shi#, Zheng-Xin Yang#, Sicong Ma, Pei-Lin Kang, Cheng Shang, P. Hu*, Zhi-Pan Liu*, 'Machine Learning for Chemistry: Basics and Applications ', Engineering, 2023, 27, 70 (pdf) (invited review)
190. Ke-Xiang Zhang Zhi-Pan Liu*, 'Electrochemical Hydrogen Evolution on Pt-based Catalysts from a Theoretical Perspective', J. Chem. Phys., 2023, 158, 141002 (pdf) (invited review)
189. Jili Li, Ye-Fei Li*, Zhi-Pan Liu*, 'In situ Structure of Mo-doped Pt-Ni Catalyst during Electrochemical Oxygen Reduction Resolved from Machine Learning Based Grand Canonical Global Optimization', JACS Au, 2023, 3, 1162 (pdf) (SI)(invited article)
188. Dongxiao Chen, Cheng Shang, Zhi-Pan Liu*, 'Machine-Learning Atomic Simulation for Heterogeneous Catalysis', npj Computational Materials, 2023, 9, 2 (pdf) (invited review)
2022
187. Yanwei Cao, Yao Peng, Danyang Cheng, Lin Chen, Maolin Wang, Cheng Shang, Lirong Zheng, Ding Ma*, Zhi-Pan Liu*, Lin He*, 'Room-temperature CO Oxidative Coupling for Oxamides Production over Interfacial Au/ZnO Catalysts', ACS Catal., 2022, 13, 735 (pdf)
186. Lin Chen#, Xiao-Tian Li#, Sicong Ma, Yi-Fan Hu, Cheng Shang, Zhi-Pan Liu*, 'Highly Selective Low-Temperature Acetylene Semihydrogenation Guided by Multi-scale Machine Learning', ACS Catal., 2022, 12, 14872 (pdf) (SI)
185. Yuxi Fang, Xi Liu, Zhipan Liu*, Lu Han*, Jing Ai, Gui Zhao, Osamu Terasaki, Cunhao Cui, Jiuzhong Yang, Chengyuan Liu, Zhongyue Zhou,* Liwei Chen and Shunai Che*, 'Synthesis of amino acids by electrocatalytic reduction of CO2 on chiral Cu surfaces', Chem, 2022, https://doi.org/10.1016/j.chempr.2022.10.017
184. Huibo Zhao, Ruofan Yu, Sicong Ma, Kaizhuang Xu, Yang Chen, Kun Jiang, Yuan Fang, Caixia Zhu, Xiaochen Liu, Yu Tang, Lizhi Wu, Yingquan Wu, Qike Jiang, Peng He, Zhipan Liu*, Li Tan*, 'The Role of Cu1-O3 Species in Single-Atom Cu Catalyst for Directional Methanol Synthesis from CO2 Hydrogenation', Nature Catal., 2022, 5, 818 (pdf) (SI)
183. Mao Su, Ji-Hui Yang, Zhi-Pan Liu, and Xin-Gao Gong*, 'Exploring Large-Lattice-Mismatched Interfaces with Neural Network Potentials: The Case of the CdS/CdTe Heterostructure',J. Phys. Chem. C, 2022, 126, 31
182. Yun-Fei Shi, Pei-Lin Kang, Cheng Shang*, Zhi-Pan Liu*, 'Methanol Synthesis from CO2/CO Mixture on Cu-Zn Catalysts from Microkinetics-Guided Machine Learning Pathway Search',J. Am. Chem. Soc., 2022, 144, 13401 (pdf) (SI) (MMLPS method, code available: https://github.com/lasphub/MMLPS )
181. Pei-Lin Kang, Yun-Fei Shi, Cheng Shang, Zhi-Pan Liu*, 'Artificial Intelligence Pathway Search to Resolve Catalytic Glycerol Hydrogenolysis Selectivity', Chem. Sci, 2022, 13, 8148 (DOI: 10.1039/D2SC02107B) (pdf) (SI) (AI-Cat method, code available: https://github.com/lasphub/AI-Cat )
180. Ling-Heng Luo, Si-Da Huang, Cheng Shang*, Zhi-Pan Liu*, 'Resolving Activation Entropy of CO Oxidation under the Solid–Gas and Solid–Liquid Conditions from Machine Learning Simulation ',ACS Catal. 2022, 12, 6265 (pdf) (SI)
179. Ye-Fei Li*, Zhi-Pan Liu*, 'Smallest stable Si/SiO2 interface that suppresses quantum tunneling from machine-learning-based global search ', Phys. Rev. Lett. 2022, 128, 226102 (pdf) (SI) Editor Suggestion & Physics highlight
178. Sheng-Cai Zhu, Gu-wen Chen, Dongzhou Zhang; Liang Xu, Zhi-Pan Liu; Ho-kwang Mao; Qingyang, Hu, 'Topological ordering of memory glass in extended length scales ',J. Am. Chem. Soc. 2022, 16, 7414(link)
177. Sicong Ma, Zhi-Pan Liu*, 'Machine Learning Potential Era of Zeolite Simulation ',Chem. Sci, 2022, 13, 5055 (https://doi.org/10.1039/D2SC01225A) (pdf) (invited perspective)
176. Qian-Yu Liu, Cheng Shang*, Zhi-Pan Liu*, 'In situ Active Site for Fe-Catalyzed Fischer-Tropsch Synthesis: Recent Progresses and Future Challenges ',J. Phys. Chem. Lett., 2022, 13, 3342 (pdf) (invited perspective)
175. Feng Li, Xiaobin Cheng, Leilei Lu, Yichen Yin, Jinda Luo, Gongxun Lu, Yufeng Meng, Hongsheng Mo, Te Tian, Jingtian Yang, Wen Wen, Zhi-Pan Liu, Guozhen Zhang*, Cheng Shang*, Hong-Bin Yao*, 'Stable All-Solid-State Lithium Metal Batteries Enabled by MachineLearning Simulation Designed Halide Electrolytes', Nano Lett., 2022,22, 2461 (pdf) (SI)
174. Sicong Ma, Zhi-Pan Liu*, 'Zeolite-Confined Subnanometric PtSn Mimicking Mortise-and-tenon Joinery for Catalytic Propane Dehydrogenation ', Nature Comm., 2022, 13, 2716 (pdf) (SI)
173. Dongxiao Chen, Cheng Shang, Zhi-Pan Liu*, 'Automated Search for Optimal Surface Phases (ASOP) in Grand Canonical Ensemble Powered by Machine Learning ',J. Chem. Phys., 2022, 156, 094104 (pdf) (SI)(invited paper for special issue 'chemical design by artificial intelligence')
172. Xiao-Tian Li, Lin Chen, Cheng Shang, Zhi-Pan Liu*, 'Controlling Selectivity in Alkyne Semihydrogenation: Recent Progress from Experiment and Theory ',Chin. J. Catal., 2022, 43, 1991 (pdf) (invited review)
171. Sicong Ma, Zhi-Pan Liu* , “The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation” , Top. Catal. 2022, 65, 59 (pdf) (Invited review)
2021
170. Daofeng Huang,Siyue Chen, Sicong Ma, Xin Chen, Yuanhang Ren, Meiyin Wang, Lin Ye, Li Zhang, Xueying Chen, Zhi-Pan Liu, Bin Yue, and Heyong He, 'Determination of Acid Structures on the Surface of Sulfated Mono- clinic and Tetragonal Zirconia through Experimental and Theoretical Approaches',Catalysis Science & Technology, 2021, 12, 596 (online pdf)
169. Ye-Fei Li*, Ji-Li Li, and Zhi-Pan Liu*, 'Structure and Catalysis of NiOOH: Recent Advances on Atomic Simulation',J. Phys. Chem. C., 2021, 125, 27033(pdf) (invited review)
168. Chao Lin, Ji-Li Li, Xiaopeng Li*, Shuai Yang, Wei Luo, Sung-Hae Kim, Dong-Hyung Kim, Sambhaji S. Shinde, Ye-Fei Li, Zhi-Pan Liu*, Zheng Jiang*, and Jung-Ho Lee*, 'In-situ reconstructed Ru atom array on α-MnO2 with enhanced performance for acidic water oxidation',Nature Catal., 2021, 4, 1012 (pdf)
167. Jianan Li, Jili Li, Tao Liu, Lin Chen, Yefei Li,* Hualin Wang, Xiurong Chen, Ming Gong,* Zhi-Pan Liu, and Xuejing Yang*, 'Deciphering and Suppressing Over-Oxidized Nitrogen in Nickel- Catalyzed Urea Electrolysis',Angew. Chem. Int. Ed., 2021, 60, 2 (online pdf)
166. Peter S. Rice, Zhi-Pan Liu, and P. Hu*, 'Hydrogen Coupling on Platinum Using Artificial Neural Network Potentials and DFT',J. Phys. Chem. Lett., 2021, 12, 10637 (pdf)
165. Pei-Lin Kang, Cheng Shang*, Zhi-Pan Liu*, 'Recent Implementations in LASP 3.0: Global Neural Network Potential with Multiple Elements and Better Long-Range Description',Chin. J. Chem. Phys., 2021, 34, 583 (pdf) (Invited article)
164. Ze-Yi Zhu; Ye-Fei Li*; Cheng Shang; Zhi-Pan Liu* , “Thermodynamics and Catalytic Activity of Ruthenium Oxides Grown on Ruthenium Metal from Machine Learning Atomic Simulation” ,J. Phys. Chem. C 2021, 125, 17088 (pdf) (SI)
163. Qian-Yu, Liu; Cheng, Shang*; Zhi-Pan Liu* , “In situ Active Site for CO Activation in Fe-catalyzed Fischer-Tropsch Synthesis from Machine Learning” ,J. Am. Chem. Soc. 2021 , 143, 11109−11120 (pdf) (SI)
162. Dongxiao, Chen; Pei-Lin, Kang; Zhi-Pan Liu* , “Active Site of Catalytic Ethene Epoxidation: Machine-Learning Global Pathway Sampling Rules Out the Metal Sites” ,ACS Catal. 2021, 11, 8317 (pdf) (SI)
161. Shu-Hui Guan, Cheng Shang*, Zhi-Pan Liu* , “Structure and Dynamics of Energy Materials from Machine Learning Simulations: A Topical Review” ,Chin. J. Chem. 2021, 39, 3144 (pdf) (Invited review)
160. Ya-Hui, Fang*; Dandan, Song; Hui-Xia, Li; Zhi-Pan Liu* , “Structure and Activity of Potential-dependent Pt(110) Surface Phases Revealed from Machine-learning Atomic Simulation” ,J. Phys. Chem. C 2021, 125, 10955 (pdf) (SI)
159. Xiao-Tian Li#, Lin Chen#, Cheng Shang, Zhi-Pan Liu* , “In Situ Surface Structures of PdAg Catalyst and Their Influence on Acetylene Semihydrogenation Revealed by Machine Learning and Experiment” ,J. Am. Chem. Soc. 2021, 143, 6281–6292 (pdf) (SI)
158. Shu-Hui Guan, Zhi-Pan Liu* , “Theoretical Aspects on Doped-Zirconia for Solid-Oxide Fuel Cells: from Structure to Conductivity” ,Chin. J. Chem. Phys. 2021, 34, 125-136. (pdf) (Invited review)
157. Siyue Chen, Sicong Ma, Zhi-Pan Liu* , “Zirconia-Supported ZnO Single Layer for Syngas Conversion Revealed from Machine-Learning Atomic Simulation” ,J. Phys. Chem. Lett. 2021, 12, 3328 (pdf) (SI)
156. Dongfang Cheng, Zhi-Jian Zhao, Gong Zhang, Piaoping Yang, Lulu Li, Hui Gao, Sihang Liu, Xin Chang, Sai Chen, Tuo Wang, Geoffrey A. Ozin, Zhipan Liu & Jinlong Gong, “The nature of active sites for carbon dioxide electroreduction over oxide-derived copper catalysts” ,Nature Comm. 2021, 12, 395 (pdf)
155. Qiuxian Chen, Wenwen Xin, Qiaozhen Ji, Ting Hu, Jun Zhang, Cheng Shang, Zhipan Liu, Xueyang Liu*, and Hongyu Chen* , “Ultrasonic Bending of Silver Nanowires” ,ACS nano 2021, 14, 15286(pdf)
154. Yaming Hao, Yefei Li*, Jianxiang Wu, Lingshen Meng, Jinling Wang, Chenglin Jia, Tao Liu, Xuejing Yang*, Zhi-Pan Liu, and Ming Gong* , “Recognition of Surface Oxygen Intermediates on NiFe Oxyhydroxide Oxygen-Evolving Catalysts by Homogeneous Oxidation Reactivity” ,J. Am. Chem. Soc. 2021, 143, 1493(pdf)
153. Yao Peng, Cheng Shang*, Zhi-Pan Liu* , “The Dome of Gold Nanolized for Catalysis” ,Chem. Sci. 2021, 12, 5664-5671 (pdf) (SI)
152. Pei-Lin Kang, Zhi-Pan Liu* , “Reaction Prediction via Atomic Simulation: from Quantum Mechanics to Machine Learning” ,iScience 2021, 24, 102013 (pdf) (invited review for special issue on “Machine Learning for Material design”)
2020
151. 李晔飞*, 刘智攀* , “固体异质结界面结构预测方法及 AutoInterface 程序实现” ,高等学校化学学报 2020, 11, 3383 网页 (pdf) （邀稿）
150. Sicong Ma, Zhi-Pan Liu*, “Machine Learning for Atomic Simulation and Activity Prediction in Heterogeneous Catalysis: Current Status and Future” ,ACS Catal. 2020, 10, 13213 (pdf) (invited Review for theoretical catalysis)
149. 马思聪, 刘智攀* , “神经网络全局势函数在多相催化中的应用” ,化工进展 2020, 39(9), 3433 网页 (pdf) (特约评述)
148. Pei-Lin Kang, Cheng Shang*, Zhi-Pan Liu* , “Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration” ,Acc. Chem. Res.2020, 53, 10, 2119 (pdf) (invited perspective for special issue on “Data Science Meets Chemistry”)
147. Sicong Ma, Cheng Shang, Chuan-Ming Wang*, Zhi-Pan Liu* , “Thermodynamic Rules for Zeolite Formation from Machine Learning based Global Optimization” ,Chem. Sci. 2020, 11, 10113, DOI: 10.1039/D0SC03918G (pdf) (SI)
146. Xiao-Tian Li#, Lin Chen#, Guangfeng Wei, Cheng Shang, Zhi-Pan Liu* , “Sharp Increase in Catalytic Selectivity in Acetylene Semihydrogenation on Pd Achieved by a Machine Learning Simulation-Guided Experiment” ,ACS Catal. 2020, 10, 9694 (pdf) (SI)
145. Sicong Ma, Pei-Lin Kang, Cheng Shang, Zhi-Pan Liu* , “Machine Learning for Heterogeneous Catalysis: Global Neural Network Potential from Construction to Applications” ,Chapter 19, Theoretical and Computational Chemistry Series No. 17, Machine Learning in Chemistry: The Impact of Artificial Intelligence, Edited by Hugh M. Cartwright, Published by the Royal Society of Chemistry, https://doi.org/10.1039/9781839160233 (invited chapter)(pdf)
144. Shu-Hui Guan, Cheng Shang*, Zhi-Pan Liu*, “Resolving the Temperature and Composition Dependence of Ion Conductivity for Yttria-Stabilized Zirconia from Machine Learning Simulation” ,J. Phys. Chem. C, 2020, 124, 15085 (pdf) (SI) (invited for Machine Learning in Physical Chemistry Virtual Special Issue)
143. Shu-Hui Guan, Ke-Xiang Zhang, Cheng Shang*, Zhi-Pan Liu*, “Stability and Anion Diffusion Kinetics of Yttria-stabilized Zirconia Resolved from Machine Learning Global Potential Energy Surface Exploration” ,J. Chem. Phys., 2020, 152, 094703 (pdf) (SI) (invited for special issue oxide materials)
142. Li-Fen Li, Ye-Fei Li*, Zhi-Pan Liu*, “Oxygen Evolution Activity on NiOOH catalysts: Four-Coordinated Ni Cation as Active Site and Hydroperoxide mechanism” , ACS Catal., 2020, 10, 2581 (pdf)(SI)
2019
141. Pei-Lin Kang, Cheng Shang*, Zhi-Pan Liu* , “Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning based Reaction Sampling” , J. Am. Chem. Soc., 2019, 141, 20525 (pdf) (SI)
140. Si-Da Huang, Cheng Shang*, Zhi-Pan Liu* , “Ultrasmall Gold Clusters Supported on Pristine and Defected Ceria: Structure and Stability” ,J. Chem. Phys., 2019, 151, 174702 (invited for special issue supported catalyst) (pdf) (SI)
139. Lin Chen, Ling-Ran Zhang, Ling-Yan Yao, Ya-Hui Fang, Lin He, Guang-Feng Wei* , Zhi-Pan Liu* , “Metal Boride Better Than Pt: HCP Pd2B as Superactive Hydrogen Evolution Reaction Catalyst” , Energy Environ. Sci., 2019, 12, 3099 (Experimental proof for Pd2B catalyst) (pdf) (SI)
138. Ya-Hui Fang*, Si-Cong Ma, Zhi-Pan Liu* , “3-D Tunnel TiO2 Crystal phase as Fast-Charging Lithium Battery Anode from Stochastic Surface Walking Based Material Screening” , J. Phys. Chem. C, 2019, 123, 19347(pdf) (SI)
137. Sicong Ma, Cheng Shang*, Zhi-Pan Liu* , “Heterogeneous Catalysis from Structure to Activity via SSW-NN Method” , J. Chem. Phys., 2019, 151, 050901 (invited Perspective, Featured by JCP) (pdf)
136. Fan-Chen Kong, Ye-Fei Li, Cheng Shang, Zhi-Pan Liu* , “Stability and Phase Transition of Cobalt Oxide Phases by Machine Learning Global Potential Energy Surface” , J. Phys. Chem. C, 2019, 123, 17539 (pdf) (SI)
135. Li-Fen Li, Ye-Fei Li*, Zhi-Pan Liu* , “CO2 Photoreduction via Quantum Tunneling: Thin-TiO2-Coated GaP with Coherent Interface to Achieve Electron Tunneling” , ACS Catal., 2019, 9, 5668 (pdf)(SI)
134. Sicong Ma, Si-Da Huang, Zhi-Pan Liu* , “Dynamic Coordination of Cations and Catalytic Selectivity on Zn-Cr oxide Alloy during Syngas Conversion” , Nature Catal., 2019, 2, 671 (pdf)(SI)
133. Cheng Shang, Zhi-Pan Liu* , “Stochastic Surface Walking Method and Applications to Real Materials” , Chapter in ©Springer Nature Switzerland AG 2019, W. Andreoni, S. Yip (eds.), Handbook of Materials Modeling,https://doi.org/10.1007/978-3-319-50257-1_75-1 （pdf) (invited chapter)
132. Si-Da Huang, Cheng Shang*, Pei-Lin Kang, Xiao-Jie Zhang, Zhi-Pan Liu* , “LASP: Fast Global Potential Energy Surface Exploration” , WIREs Comput Mol Sci., 2019, e1415 https://doi.org/10.1002/wcms.1415 pdf) (invited software focus for LASP software)
131. Cheng Shang*, Si-Da Huang, Zhi-Pan Liu* , “Massively Parallelization Strategy for Material Simulation Using High-Dimensional Neural Network Potential” , J. Comp. Chem., 2019, 40, 1091 DOI: 10.1002/jcc.25636 pdf) (invited article)
130. Xu Zhang, Jiao Sun, Guang-Feng Wei,* Zhi-Pan Liu, Hui-Min Yang, Kai-Min Wang, Hong-Han Fei, “In Situ Generation of an N-Heterocyclic Carbene Functionalized Metal–Organic Framework by Postsynthetic Ligand Exchange: Efficient and Selective Hydrosilylation of CO2″ , Angew. Chem. Int. Ed., 2019, 58, 1 ( DOI: 10.1002/anie.201813064)(pdf)
2018
129. Shu-Hui Guan, Cheng Shang*, Si-Da Huang, Zhi-Pan Liu* , “Two-Stage Solid-Phase Transition of Cubic Ice to Hexagonal Ice: Structural Origin and Kinetics” , J. Phys. Chem. C, 2018, 122, 29009 (10.1021/acs.jpcc.8b08896) (pdf)
128. Si-Da Huang, Cheng Shang, Pei-Lin Kang, Zhi-Pan Liu* , “Atomic Structure of Boron Resolved using Machine Learning and Global Sampling“, Chem. Sci., 2018, 9, 8644 (DOI: 10.1039/C8SC03427C) (pdf)(SI)
127. Guang-Feng Wei*, Lin-Ran Zhang, Zhi-Pan Liu* , “Group-VIII Transition Metal Boride as promising Hydrogen Evolution Reaction Catalysts “, Phys. Chem. Chem. Phys., 2018, 20, 27752 (pdf)
126. Si-Cong Ma, Si-Da Huang, Ya-Hui Fang, Zhi-Pan Liu* , “TiH Hydride Formed on Amorphous Black Titania: Unprecedented Active Species for Photocatalytic Hydrogen Evolution “, ACS Catal., 2018, 8, 9711 (pdf) (SI)
125. Dong Wang, Zhi-Pan Liu*, Wei-Ming Yang* , “Revealing the Size Effect of Platinum Cocatalyst for Photocatalytic Hydrogen Evolution on TiO2 Support: A DFT Study“, ACS Catal., 2018, 8, 7270 (pdf)
124. Ye-Fei Li*, Zhi-Pan Liu*, ”Active-Site Revealed for Water Oxidation on Electrochemically Induced d-MnO2: Role of Spinel-to-layer Phase Transition”, J. Am. Chem. Soc., 2018, 140, 1783 (pdf) (SI)
123. Si-Mong Ma, Si-Da Huang, Ya-Hui Fang, Zhi-Pan Liu* “Microporous Titania Crystals with Penta-Oxygen Coordination”, ACS Appl. Energy Mater., 2018, 1,22 (pdf) (SI)
2017
122. Cheng Shang*, Xiao-Jie Zhang, Zhi-Pan Liu*, “Crystal Phase Transition of Urea: What Governs the Reaction Kinetics in Molecular Crystal Phase Transition”, Phys. Chem. Chem. Phys., 2017, 19, 32125 (pdf) (SI)
121. Yue-Yu Zhang, Li Lang, ;Hui-Jun Gu, Shi-You Chen, Zhi-Pan Liu, Hong-Jun Xiang, Xin-Gao Gong, “Origin of the type-II band offset between rutile and anatase titanium dioxide: Classical and quantum-mechanical interactions between O ions”, Physical Review B,2017, 95, 155308 (pdf)
120.Zi-Fei Yuan, Wei-Na Zhao, Zhi-Pan Liu*,Bo-Qing Xu, “NaOH alone can be a homogeneous catalyst for selective aerobic oxidation of alcohols in water”, J. Catal., 2017, 353, 37 (pdf)
119. De-Yan Sun, Cheng Shang, Zhi-Pan Liu*, Xin-Gao Gong, “Intrinsic Features of an Ideal Glass”, Chin. Phys. Lett., 2017, 34, 026402 (pdf)
118. Si-Da Huang, Cheng Shang, Xiao-Jie Zhang, Zhi-Pan Liu*, “Material Discovery by Combining Stochastic Surface Walking Global Optimization with Neural Network”, Chem. Sci.,2017, 8, 6327(pdf)(SI)
117. Xiao-Jie Zhang, Cheng Shang, Zhi-Pan Liu *, “Stochastic Surface Walking Reaction Sampling for Resolving Heterogeneous Catalytic Reaction Network: a Revisit to the Mechanism of Water-Gas Shift Reaction on Cu”, J. Chem. Phys.,2017, 147, 152706(pdf) (invited for special issue: Reaction Pathway)
116. Wen-Xiong Song, Zhi-Pan Liu*, Li-Min Liu, “Inherent Simple Cubic Lattice Being Responsible for Ultrafast Solid Phase Change of Ge2Sb2Te5″, J. Phys. Chem. Lett., 2017, 8, 2560 (pdf）（SI）
115. Zi-Yang Wei, Cheng Shang, Xiao-Jie Zhang, Zhi-Pan Liu*, “Glassy nature and glass-to-crystal transition in binary metallic glass CuZr”, Phys. Rev. B, 2017, 95, 214111, (pdf）（SI）
114. Dong Wang, Zhi-Pan Liu*, Wei-Ming Yang*,” Proton Promoted Electron Transfer in Photocatalysis: Key Step for Photocatalytic Hydrogen Evolution on Metal/Titania Composites“, ACS Catal.,2017, 7, 2744 (pdf)
113. Yao-Ping Xie, Xiao-Jie Zhang, Zhi-Pan Liu * , “Graphite to Diamond: Origin for Kinetics Selectivity”, J. Am. Chem. Soc.,2017, 139, 2545（pdf）（SI）
112. Li-Min Zhang, Fang-ling Liu, Xue-Mei Sun, Guang-Feng Wei, Yang Tian* , Zhi-Pan Liu*, Rong Huang, Yan-Yan Yu, Hui-Sheng Peng*, “Engineering Carbon Nanotube Fiber for Real-Time Quantification of Ascorbic Acid Levels in a Live Rat Model of Alzheimer’s Disease”, Anal. Chem., 2017, 89, 1831(pdf)
111. Xiao-Jie Zhang, Cheng Shang, Zhi-Pan Liu*, “Pressure-induced Silica Quartz Amorphization Studied by Iterative Stochastic Surface Walking Reaction Sampling”, Phys. Chem. Chem. Phys.,2017,19, 4725 (pdf)(SI)
2016
110. Shu-Hui Guan, Xiao-Jie, Zhang, Zhi-Pan Liu*, “Energy Landscape and Crystal-to-Crystal Transition of Ternary Silicate Mg2SiO4“, J. Phys. Chem. C, 2016, 120, 25110 (pdf) (SI)
109. Gui-Yang Zhang,Guang-Feng Wei, Zhi-Pan Liu, Scott Oliver, Hong-Han Fei, “A Robust Sulfonate-Based Metal-Organic Framework with Permanent Porosity for Efficient CO2 Capture and Conversion”, Chem. Mater., 2016, 28, 6276 (pdf)
108. Guang-Feng Wei, Zhi-Pan Liu*, “Subnano Pt Particles from a First Principles Stochastic Surface Walking Global Search”, J. Chem. Theory Comput., 2016, 12, 4698 DOI 10.1021/acs.jctc.6b00556 （pdf）（SI）
107. Sheng-Cai Zhu, Shu-Hui Guan, Zhi-Pan Liu*, “Mechanism and Microstructures in Ga2O3 Pseudomartensitic Solid Phase Transition”, Phys. Chem. Chem. Phys., 2016, 18, 18563 (pdf) (SI)
106. Ye-Fei Li*, Sheng-CaiZhu, Zhi-Pan Liu*, “Reaction Network of Layer-to-tunnel Transition of MnO2″, J. Am. Chem. Soc., 2016, 138, 5371 ( pdf) (SI)
105. Shu-Hui Guan, Zhi-Pan Liu*, “Anisotropic Kinetics of Solid Phase Transition from First Principles: Alpha-Omega Phase Transformation of Zr”, Phys. Chem. Chem. Phys., 2016, 18, 4527 (pdf)(SI)
104. Ye-Fei Li*,Zhi-Pan Liu*, “Structure and Water Oxidation Activity of 3d Metal Oxides”, WIREs Comp. Mole. Sci., 2016, 6, 47 (pdf) (invited advanced review)
2015
103. Sheng-Cai Zhu, Song-Hai Xie, Zhi-Pan Liu*, “Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition”, J. Am. Chem. Soc., 2015, 137, 11532(pdf) (SI) (Animation)
102. Xiao-Jie Zhang, Zhi-Pan Liu*, “Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transition”, J. Chem. Theory Comput., 2015, 11, 4885 (pdf)(SI)(VC-DESW method)
101. Shu-Hui Guan, Xiao-Jie Zhang, Zhi-Pan Liu*, “Energy Landscape of Zirconia Phase Transitions”, J. Am. Chem. Soc., 2015, 137, 8010 (communication, pdf) (SI)
100. Sheng-Cai Zhu, Shu-Hui Guan, Wei-Na Zhao, Zhi-Pan Liu*, “Atomic Structure of Heterophase Junction from Theoretical Prediction”, Top. Catal., 2015, 58, 644 (invited review, pdf)
99. Wei-Na Zhao, Sheng-Cai Zhu, Ye-Fei Li, Zhi-Pan Liu*, “Three-phase Junction for Modulating Electron-Hole Migration in Anatase/Rutile Photocatalysts”, Chem. Sci., 2015, 6, 3483 (pdf) (SI)
98. Hong-Ying Zhao, Guang-Feng Wei, Jun-Xia Gao, Zhi-Pan Liu*, Guo-Hua Zhao*, “Ultrasonic electrochemical reaction on boron-doped diamond electrode: Reaction pathway and theoretical mechanism”,ChemElectroChem, 2015, 2, 366 (pdf)
97. Guang-Feng Wei, Zhi-Pan Liu*, ” Restructuring and Hydrogen Evolution on Pt Nanoparticle”, Chem. Sci., 2015, 6, 1485 (pdf) (SI)
96. Xiao-Jie Zhang, Zhi-Pan Liu*, “Reaction Sampling and Reactivity Prediction Using Stochastic Surface Walking Method”, Phys. Chem. Chem. Phys., 2015, 17, 2757 (pdf) (SI) (SSW-RS method)
95. Guang-Feng Wei, Cheng Shang, Zhi-Pan Liu*, “Confined Platinum Nanopa rticle in Carbon Nanotube: Structure and Oxidation”, Phys. Chem. Chem. Phys., 2015, 17, 2078 (pdf)(SI)
94. Cheng Shang, Wei-Na Zhao, Zhi-Pan Liu*, “Searching for New TiO2 Crystal Phases with Better Photoactivity”, J. Phys.: Condens. Matter, 2015, 27, 134203 (pdf, invited for special issue on Theory for Solar Energy Material)
93. Ya-Hui Fang, Zhi-Pan Liu*, “ First principles Tafel Kinetics of Methanol Oxidation on Pt(111)”, Surf. Sci., 2015, 631, 42 (invited for Special Surface Science Issue Electrochemical Surface Science,pdf)
2014
92. Ya-Hui Fang, Zhi-Pan Liu*, “Tafel Kinetics of Electrocatalytic Reactions: from Experiment to First Principles”, ACS Catal., 2014, 4, 4364 (invited review, pdf)
91. Sheng-Cai Zhu, Song-Hai Xie*, Zhi-Pan Liu*, “Design and Observation of Biphase TiO2 Crystal with Perfect Junction”, J. Phys. Chem. Lett., 2014, 5, 3162(pdf) (SI)
90. Yi-Han Zhu*, Jia-Ting He, Cheng Shang, Xiao-He Miao, Jian-Feng, Huang, Zhi-Pan Liu, , Hong-Yu Chen*, Yu Han*, “Chiral Gold Nanowires with Boerdijk-Coxeter-Bernal Structure”, J. Am. Chem. Soc., 2014,136,12746 (pdf)
89. Qiang Chen, Guang-Feng Wei, Wen-Juan Tian, Hui Bai, Zhi-Pan Liu, Hua-Jin Zhai, Si-Dian Li, “Quasi-planar aromatic B36 and B36− clusters: all-boron analogues of coronene”, Phys. Chem. Chem. Phys., 2014, 16, 18282 （pdf）
88. Hua-Jin Zhai, Ya-Fan Zhao, Wei-Li Li, Qiang Chen, Hui Bai, Han-Shi Hu, Zachary A. Piazza, Wen-Juan Tian, Hai-Gang Lu, Yan-Bo Wu, Yue-Wen Mu, Guang-Feng Wei, Zhi-Pan Liu, Jun Li*, Si-Dian Li*, Lai-Sheng Wang*, “Observation of an All-Boron Fullenrene”, Nature Chem., 2014, 6, 727 (pdf) –a nice example of SSW global structure prediction
87. Cheng Shang, Xiao-Jie Zhang, Zhi-Pan Liu*, “Stochastic Surface Walking Method for Crystal Structure and Phase Transition Pathway Prediction”, Phys. Chem. Chem. Phys., 2014, 16, 17845(pdf) (SSW-Crystal method)
86. Jing Sun, Ya-Hui Fang, Zhi-Pan Liu*, “Electrocatalytic Oxygen Reduction Kinetics on Fe-center of Nitrogen-doped Graphene”, Phys. Chem. Chem. Phys.,2014, 16, 13733 (Invited article,pdf)
85. Ya-Hui Fang, Guang-Feng Wei, Zhi-Pan Liu*, “Constant-Charge Reaction Theory for Potential-Dependent Reaction Kinetics at Solid-Liquid Interface”, J. Phys. Chem. C, 2014, 118, 3629(pdf)
84. Wei-Na Zhao, Zhi-Pan Liu*, “Mechanism and Active Site of Photocatalytic Water Splitting on Titania in Aqueous Surroundings”, Chem. Sci., 2014, 5, 2256 (pdf)
83. Zhi-Jun Xu, Yang Yang, Zi-Qiu Wang, Donal Mkhonto, Cheng Shang, Zhi-Pan Liu, Qiang Cui, Nita Sahai , “Small Molecule-Mediated Control of Hydroxyapatite Growth: Free Energy Calculations Benchmarked to Density Functional Theory”, J. Comput. Chem., 2014,35, 70 （pdf）
2013
82. Cheng Shang, Zhi-Pan Liu*, “The recent development of automated methods for potential energy surface exploration”, SCIENTIA SINICA Chimica, 2013, 12, 1640 (in Chinese, invited review,pdf)
81. Xiao-Jie Zhang, Cheng Shang, Zhi-Pan Liu*, “Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions”, J. Chem. Theory Comput., 2013, 9, 5745 (pdf) (DESW method)
80. Guang-Feng Wei, Zhi-Pan Liu*, “Optimum Nanoparticles for Electrocatalytic Oxygen Reduction: The Size, Shape and New Design”, Phys. Chem. Chem. Phys., 2013, 15, 18555 (pdf)
79. Jie-Ming Cui, Xiao-Jie Zhang, Guan-Jun Wang, Chao-Xian Chi, Zhi-Pan Liu*, Ming-Fei Zhou*, “InfraredPhotodissociation Spectroscopy of Mass SelectedHomoleptic Copper Carbonyl ClusterCations in the Gas Phase”, J. Phys. Chem. A, 2013, 117, 7810 (pdf)
78．Shao-Xiong Luo, Lu Wei, Xin-Ha Zhang, MinHwee Lim, K. X. Vivian Lin, M. H. Valerie Yeo, Wen-Hua Zhang *, Zhi-Pan Liu*, David J. Young *, T. S. Andy Hor *, “Enhanced Emission and Analyte Sensing by Cinchonine Iridium(III) Cyclometalated Complexes Bearing Bent Diphosphine Chelators”, Organometallics, 2013, 32, 2908 (pdf)
77. Xiao-Jie Zhang, Cheng Shang, Zhi-Pan Liu*, “From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material”, J. Chem. Theory Comput., 2013, 9, 3252 (pdf) (Parallel SSW)
76. Jing Leng, Wei-Guo Gao, Cheng Shang, Zhi-Pan Liu, “Efficient softest mode finding in transition states calculations”, J. Chem. Phys., 2013, 138, 094110(pdf)
75. Ya-Hui Fang, Guang-Feng Wei, Zhi-Pan Liu*, “Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage and Tafel Kinetics”, J. Phys. Chem. C, 2013, 117, 7669(pdf)
74. Cheng Shang, Zhi-Pan Liu*, “Stochastic Surface Walking Method for Structure Prediction and Pathway Searching”, J. Chem. Theory Comput., 2013, 9, 1838 (pdf) (SSW method)
73. Ye-Fei Li, Zhi-Pan Liu*, “Dual Reaction Channels for Photocatalytic Oxidation of Phenylmethanol on Anatase”, Phys. Chem. Chem. Phys., 2013, 15,1082 (pdf)
72. Ya-Hui Fang, Guang-Feng Wei, Zhi-Pan Liu*, “Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method”, Catal. Today, 2013, 202, 98, (invited article, pdf) (DFT/CM-MPB method)
2012
71. Jie-Ming Cui, Xiao-Peng Xing, Chao-Xian Chi, Guan-Jun Wang, Zhi-Pan Liu*, Ming-Fei Zhou*, “InfraredPhotodissociation Spectra of Mass-SelectedHomolepticDinuclearPalladium Carbonyl ClusterCations in the Gas Phase”, Chin. J. Chem., 2012, 30, 2131 (pdf)
70. Zhe Wang, Lu Jiang, Zhi-Pan Liu, C. R. Raymond Gan, Zhao-Lin Liu, Xin-Hai Zhang, Jin Zhao, T. S. Andy Hor, “Facile formation and redox of benzoxazole-2-thiolate-bridged dinuclear Pt(II/III) complexes”, Dalton Trans., 2012, 41, 12568 (pdf)
69. Jing-Hua Guo, Hong Zhang, Zhi-Pan Liu, Xin-Lu Cheng, “Multiscale Study of Hydrogen Adsorption, Diffusion, and Desorption on Li-Doped Phthalocyanine Covalent Organic Frameworks ”, J. Phys.Chem.C, 2012, 116, 15908 (pdf)
68. Chuan-Ming Wang, Yang-Dong Wang, Hong-Xing Liu, Zai-Ku Xie, Zhi-Pan Liu, “Theoretical insight into the minor role of paring mechanism in the methanol-to-olefins conversion within HSAPO-34 catalyst”, Micro.Meso. Mater., 2012, 158, 264.（pdf）
67. Chao-Xian Chi, Jie-Ming Cui, Xiao-Peng Xing, Guan-Jun Wang, Zhi-Pan Liu *, Ming-Fei Zhou*, “Infrared photodissociation spectroscopy of trigonalbipyramidal 19-electron Ni(CO)(5)(+)cation”, Chem. Phys. Lett., 2012, 542, 33 （pdf）
66. Dong Chen, Ya-Hui Fang, Zhi-Pan Liu*, “Searching for active binary rutile oxide catalyst for water splitting from first principles”, Phys. Chem. Chem. Phys., 2012, 14, 16612 (invited article,pdf)
65. Cheng Shang, Zhi-Pan Liu*, “Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process”, J. Chem. Theoy Comput., 2012, 8, 2215 (pdf) (BP-CBD method)
64. Guang-Feng Wei, Ya-Hui Fang, Zhi-Pan Liu*, “First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst”, J. Phys. Chem. C, 2012, 116, 12696 (pdf)
2011
63. Ye-Fei Li, Zhi-Pan Liu*, “Particle Size, Shape and Activity for Photocatalysis onTitania Anatase Nanoparticles in Aqueous Surroundings”, J. Am. Chem. Soc., 2011,133, 15743(pdf)
62. Ya-Hui Fang, Zhi-Pan Liu*, “Mechanism of Oxygen Electro-Reduction on Au Modified Pt: Minimizing O Coverage and Pt Site Exposure towards Highly Stable and Active Cathode”, J. Phys. Chem. C, 2011, 115, 17508(pdf)
61. Cheng Shang, Zhi-Pan Liu*, “Origin and Activity of Gold Nanoparticle as Aerobic Oxidation Catalyst in Aqueous Solution”, J. Am. Chem. Soc.,2011, 133, 9938 ( pdf)
60. Zhi-Jian Yang, Ye-Fei Li, Qing-Bin Wu, Ya-Hong Zhang, Zhi-Pan Liu*, Yi Tang*, “Layered Niobic Acid for Catalytic Hydration of Ethylene Oxide: in situ Self-Exfoliation and Acid Strength Adjustability”, J. Catal., 2011, 280, 247 (pdf)
59. Guang-Feng Wei, Zhi-Pan Liu*, “Towards Active and Stable Oxygen Reduction Cathode: A Density Functional Theory Survey on Pt2M skin alloys”, Energy Environ. Sci., 2011, 4, 1268(communication,pdf)
58. Chen Fan, Yi-An Zhu*,Xing-Gui Zhou, Zhi-Pan Liu*, “Catalytic hydrogenation of benzene to cyclohexene on Ru(0001) from density functional theory investigations”, Catal. Today, 2011, 160,234 (invited article, pdf)
57. Ya-Hui Fang, Zhi-Pan Liu*, “Mechanism and Tafel Lines of Electro-oxidation of Water to Oxygen on RuO2(110)”, J. Am. Chem. Soc., 2010, 132,18214 (pdf) Selected by JACS beta Image Challenge
56. Ye-Fei Li, Zhi-Pan Liu*, Lu-Lu Liu, Wei-Guo Gao, “Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings ”, J. Am. Chem. Soc., 2010,132, 13008 (pdf) (DFT/CM-MPB method)
55. Qi-Jun Hong, Zhi-Pan Liu*, “Mechanism of CO2 hydrogenation over Cu/ZrO2(-212) interface from first-principles kinetics Monte Carlo simulations”, Surf. Sci., 2010,604, 1869 (pdf)
54. Cheng Shang, Zhi-Pan Liu*, “Is Transition Metal Oxide a Must? Moisture-Assisted Oxygen Activation in CO Oxidation on Gold/γ-Alumina”, J. Phys. Chem. C, 2010,114, 16989 (invited article,pdf)
53. Xiao-Yan Han, Lip-Lin Koh, Zhi-Pan Liu*, Zhi-Qiang Weng*, T. S. Andy Hor*, “Must N-Heterocyclic Carbene be a Terminal Ligand?”, Organometallics, 2010, 29, 2403 （pdf）
52. Ya-Hui Fang, Zhi-Pan Liu*, “Electrochemical reactions at the electrode/solution interface: Theory and applications to water electrolysis and oxygen reduction”, SCI. CHINA Chem., 2010, 53, 543 (invited review,pdf)
51. Qian-Lin Tang, Zhi-Pan Liu*, “Identification of Active Cu Phase in Water-gas Shift Reaction over Cu/ZrO2 from First Principles”, J. Phys. Chem. C, 2010, 114, 8423(pdf)
50. Cheng Shang, Zhi-Pan Liu*, “Constrained-Broyden-Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions” , J. Chem. Theory Comput., 2010, 6, 1136 (pdf) (CBD method)
49. Chuan-Ming Wang, Yang-Dong Wang, Hong-Xing Liu, Zai-Ku Xie*, Zhi-Pan Liu*, “Catalytic activity and selectivity of methylbenzenes in HSAPO-34 catalyst for the methanol-to-olefins conversion from first principles” , J. Catal., 2010, 271, 386 (pdf)
48. Ya-Hui Fang, Zhi-Pan Liu*, “Towards Anticorrosion Electrode: Sites-Selectivity and Self-Acceleration in Electrochemical Corrosion of Platinum”, J. Phys. Chem. C, 2010, 114, 4057 (pdf)
47. Bin Peng, Hui-Fang Wang, Zhi-Pan Liu*, Wen-Bin Cai*, “Combined Surface-Enhanced Infrared Spectroscopy and First-Principles Study on Electro-Oxidation of Formic Acid at Sb-Modified Pt Electrodes”, J. Phys. Chem. C, 2010, 114, 3102 (pdf)
46. Hui-Fang Wang, Zhi-Pan Liu*, “Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model”, J. Phys. Chem. C, 2009, 113, 17502(pdf) (DFT/CM-MPB method)
45. Chuan-Ming Wang, Kang-Nian Fan, Zhi-Pan Liu*, “Oxide-supported single gold catalyst for selective hydrogenation of acrolein predicted from first principles”, J. Catal., 2009, 266, 343 (pdf)
44. Ya-Hui Fang, Zhi-Pan Liu*, “Surface Phase diagram and Oxygen Coupling Kinetics on Flat and Stepped Pt Surfaces under Electrochemical Potentials”, J. Phys. Chem. C, 2009, 113, 9765 (pdf)
43. Qian-Lin Tang, Qi-Jun Hong, Zhi-Pan Liu*,“CO2 Fixation into Methanol at Cu/ZrO2 interface from First Principles Kinetic Monte Carlo” ,J. Catal., 2009, 263, 114 (pdf)
42. Chuan-Ming Wang, Yang-Dong Wang, Zai-Ku Xie*, Zhi-Pan Liu*, “Methanol to Olefin Conversion on HSAPO34 zeolite from Periodic Density Functional Theory Calculations: A Complete Cycle of Side-chain Hydrocarbon Pool Mechanism”, J. Phys. Chem. C, 2009, 113, 4584 (pdf)
2008
41. Guo-Liang Song, Zhen-Hua Li, Zhi-Pan Liu, Xiao-Ming Cao, Wen-Ning Wang, Kang-Nian Fan, Yao-Ming Xie, Henry F. Schaefer, “Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules” ,J. Chem. Theory Comput., 2008, 4, 2049–2056 (pdf)
40. Hui-Fang Wang, Zhi-Pan Liu*, “Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving Complex Reaction Network”, J. Am. Chem. Soc., 2008, 130,10996 (pdf) (CBM method)
39. Jia Chen, Zhi-Pan Liu*, “Origin of selectivity switch in Fischer-Tropsch synthesis over Ru and Rh from First-principles statistical mechanics studies”, J. Am. Chem. Soc., 2008,130, 7929 (pdf)
38. Qiang Zhao, Lei Li, Fu-You Li*, Meng-Xiao Yu, Zhi-Pan Liu*, Tao Yi, Chun-Hui Huang*, “Aggregation-induced phosphorescent emission (AIPE) of iridium(III) complexes”, Chem. Commun., 2008, 6, 685 (pdf)
37. Guo-Liang Dai, Zhi-Pan Liu, Wen-Ning Wang, Jing Lu, Kang-Nian Fan, “Oxydative Dehydrogenation of Ethane over V2O5(001): A Periodic Density Functional Theory Study“, J. Phys. Chem. C, 2008, 112, 3719 (pdf)
36. Ian M. Lane, Zhi-Pan Liu,David A. King, Heike Arnolds, “Ultrafast Vibrational Dynamics of NO and CO Adsorbed on an Iridium Surface”, J. Phys. Chem. C, 2007, 111, 14198(pdf)
35. Chuan-Ming Wang, Kang-Nian Fan, Zhi-Pan Liu*, “Insight into the Synergetic Effect in Ternary Gold-Based Catalysts: Ultra-stability and High Activity of Au on Alumina Modified Titania”, J. Phys. Chem. C, 2007, 111, 13539 (pdf)
34. Hui-Fang Wang, Zhi-Pan Liu*, “Selectivity of Direct Ethanol Fuel Cell Dictated by a Unique Partial Oxidation Channel”, J. Phys. Chem. C, 2007, 111, 12157 (pdf)
33. Zhi-Qiang Weng, Shihui Teo, Zhi-Pan Liu*, T. S. Andy Hor, “A strange nickel(I)-nickel(0) binuclear complex and its unexpected ethylene oligomerization”, Organometallics, 2007, 26, 2950 (pdf)
32. Jia Zhou, Fei Xiao, Zhi-Pan Liu, Kang-Nian Fan, “Coaxial alkaline-earth dimetal units sandwiched between hydrosilver compounds: A DFT Study”, J. Mol. Stru.-Theochem, 2007, 808, 163 (pdf)
31. Chuan-Ming Wang, Kang-Nian Fan, Zhi-Pan Liu*, “ Origin of Oxide Sensitivity in Gold-Based Catalysts: A First Principle Study of CO Oxidation over Au Supported on Monoclinic and Tetragonal ZrO2”, J. Am. Chem. Soc. 2007, 129, 2642 (pdf)
30. Ian M. Lane, David A. King, Zhi-Pan Liu, Heike Arnolds, “Real-time observation of non-adiabatic surface dynamics: The first picosecond in the dissociation of NO on iridium”, Phys. Rev. Lett., 2006,97, 186105 (pdf)
29. Zhi-Pan Liu*, Chuang-Ming Wang, Kang-Nian Fan, “ Single Au Atoms in Heterogeneous Catalysis: Selective 1,3-Butadiene Hydrogenation Over Au/ZrO2”, Angew. Chem. Int. Ed., 2006, 45, 6865 (pdf)
28. Hui Fu, Zhi-Pan Liu, Zhen-Hua Li, Wen-Ning Wang, Kang-Nian Fan, “Periodic Density Functional Theory Study of Propane Oxidative Dehydrogenation over V2O5(001) surface”, J. Am. Chem. Soc., 2006, 128, 11114 (pdf)
27. Zhi-Pan Liu*, “CO oxidation on Au/TiOx/Mo{112}: Structure Characterization and Catalytic Activity studied using ab initio calculations”, Phys. Rev. B, 2006, 73, 233410 (pdf)
26. Shuang Zhao, Zhen-Hua Li, Wen-Ning Wang, Zhi-Pan Liu, Kang-Nian Fan, Yao-Ming Xie, Henry F Schaefer, “Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag-n (n <= 4) ”, J. Chem. Phys., 2006, 124, 184102 (pdf)
25. Shuang Zhao, Zhi-Pan Liu, Zhen-Hua Li, Wen-Ning Wang, Kang-Nian Fan, “Density Functional Study of Small Neutral and Charged Silver Cluster Hydrides”, J. Phys. Chem A, 2006, 110, 11537 (pdf)
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Publications During Postdoc and Ph.D
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2005
24. Tian-Fu Zhang, Zhi-Pan Liu, S. M. Driver, S. J. Pratt, S. J. Jenkins, D. A. King, “ Stabilising CO on Au with NO2: electronegative species as promoters on coinage metals?”, Phys. Rev. Lett., 2005, 95, 266102. (pdf)
23. Zhi-Pan Liu, Stephen John Jenkins, David A. King, “Origin and Activity of Oxidised Gold in Water-Gas-Shift Catalysis”, Phys. Rev. Lett., 2005, 94, 196102 (pdf)
22. Sabyasachi Khatua，Zhi-Pan Liu，David A. King, “NO restructuring of surface Ir and bond formation to preadsorbed O on Ir{100} at 95 K”, Surf. Sci., 2005, 584, 214(pdf)
21. Zhi-Pan Liu*, “Chemical Reactions on Surfaces and Interfaces from first principles: Theory and its application”, Pure Appl. Chem., 2004,76, 2069(pdf)
20. Zhi-Pan Liu, P. Hu, “CO oxidation and NO reduction on metal surfaces: Density functional theory investigations”, Top. Catal., 2004, 28, 71 (pdf)
19. Zhi-Pan Liu, Stephen John Jenkins,David A. King, “Role of Nanostructured Dual-oxide Supports in Enhanced catalytic activity: Theory of CO Oxidation over Au/IrO2/TiO2”, Phys. Rev. Lett., 2004, 93, 156102 (pdf)
18. Xue-Qing Gong, Zhi-Pan Liu, Rasmita Raval, P. Hu, “A Systematic Study of CO Oxidation on Metals and Metal Oxides: Density Functional Theory Calculations”, J. Am. Chem. Soc., 2004, 126, 8(pdf)
17. Zhi-Pan Liu, Stephen J. Jenkins, David A. King, “Car exhaust catalysis from first principles: Selective NO reduction under excess O2 conditions on Ir”, J. Am. Chem. Soc., 2004, 126, 10746. (pdf)
16. Zhi-Pan Liu, Stephen J. Jenkins, David A. King, “Why is sliver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer”, J. Am. Chem. Soc., 2004, 126, 7336. (pdf)
15. Robin J. Mukerji, Amandeep S. Bolina, Wendy A Brown, Zhi-Pan Liu, P. Hu, “The temperature dependence of the adsorption of NO on Pt{211}: a RAIRS and DFT investigation”, J. Phys. Chem. B, 2004, 108, 289 (pdf)
14. Zhi-Pan Liu, Xue-Qing Gong, J. Kohanoff, C. Sanchez, P. Hu, “Catalytic Role of Metal Oxides in Gold-based Catalysts: A First Principles Study of CO Oxidation on TiO2 Supported Au”, Phys. Rev. Lett., 2003, 91, 266102(pdf)
13. Zhi-Pan Liu, P. Hu, “General Rules for Predicting Where a Catalytic Reaction Should Occur on Metal Surfaces: A Density Functional Theory Study of C-H and C-O Bond Breaking/Making on Flat, Stepped and Kinked Metal Surfaces”, J. Am. Chem. Soc., 2003, 125, 1958(pdf)
12. Angelos Michaelides, Zhi-Pan Liu, C. J. Zhang, Ali Alavi, David A King, P. Hu, “Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces”, J. Am. Chem. Soc., 2003, 125, 3704(pdf)
11. Zhi-Pan Liu, Stephen J Jenkins, David A King, “Step-enhanced selectivity of NO reduction on platinum-group metals”, J. Am. Chem. Soc., 2003, 125, 14660(pdf)
10. Zhi-Pan Liu, P. Hu, Ming-Hsien Lee, “Insight into association reactions on metal surfaces: Density functional theory studies of hydrogenation reactions on Rh(111)”, J. Chem. Phys., 2003, 119, 6282(pdf)
9. Zhi-Pan Liu, P. Hu, “A Density Functional Theory Study on the Active Center of Fe-Only Hydrogenase: Characterization and Electronic Structure of the Redox States”, J. Am. Chem. Soc., 2002, 124, 5175(pdf)
8. Zhi-Pan Liu, P. Hu, Ali Alavi, “Catalytic Role of Gold in Gold-Based Catalysts: A Density Functional Theory Study on the CO Oxidation on Gold”, J. Am. Chem. Soc., 2002, 124, 14770(pdf)
7. Zhi-Pan Liu, P. Hu, “A New Insight into Fischer-Tropsch Synthesis”, J. Am. Chem. Soc., 2002, 124, 11568(pdf)
6. Zhi-Pan Liu, P. Hu, “Mechanism of H2metabolism on Fe-only hydrogenases”, J. Chem. Phys., 2002, 117, 8177(pdf)
5. Zhi-Pan Liu, P. Hu, “An insight into alkali promotion: A density functional theory study of CO dissociation on K/Rh(111)”, J. Am. Chem. Soc., 2001, 123, 12596(pdf)
4. Zhi-Pan Liu, P. Hu, “General trends in COdissociation on transition metal surfaces”, J. Chem. Phys., 2001, 114, 8244(pdf)
3. Zhi-Pan Liu, P. Hu, “General trends in the barriers of catalytic reactions on transition metal surfaces”, J. Chem. Phys., 2001, 115, 4977(pdf)
2. Chang-Jun Zhang, Zhi-Pan Liu, P. Hu, “Stepwise addition reactions in ammonia synthesis: A first principles study”, J. Chem. Phys., 2001, 115, 609(pdf)
1. Zhi-Pan Liu, P. Hu, Ali Alavi, “Mechanism for the high reactivity of CO oxidation on a ruthenium–oxide”, J. Chem. Phys., 2001, 114, 5956 (pdf)
