Zhipan Liu

发表

Heterogeneous catalysis from structure to activity via SSW-NN method

Sicong Ma, C. Shang, Zhipan Liu, 2019, The Journal of Chemical Physics.

Reaction prediction via atomistic simulation: from quantum mechanics to machine learning

Zhipan Liu, Pei-Lin Kang, P. Kang, 2020, iScience.

LASP: Fast global potential energy surface exploration

Cheng Shang, C. Shang, Zhipan Liu, 2019, WIREs Computational Molecular Science.

Insight into association reactions on metal surfaces: Density-functional theory studies of hydrogenation reactions on Rh(111)

Zhipan Liu, P. Hu, M. H. Lee, 2003 .

Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu.

C. Shang, Zhipan Liu, Xiao-Jie Zhang, 2017, The Journal of chemical physics.

Origin of selectivity switch in Fischer-Tropsch synthesis over Ru and Rh from first-principles statistical mechanics studies.

Zhipan Liu, Jia Chen, 2008, Journal of the American Chemical Society.

Comprehensive mechanism and structure-sensitivity of ethanol oxidation on platinum: new transition-state searching method for resolving the complex reaction network.

Zhipan Liu, Hui-Fang Wang, 2008, Journal of the American Chemical Society.

Identification of the Active Cu Phase in the Water−Gas Shift Reaction over Cu/ZrO2 from First Principles

Zhipan Liu, Qianlin Tang, Qian-Lin Tang, 2010 .

Observation of an all-boron fullerene.

Jun Li, Zhi-Pan Liu, Qiang Chen, 2014, Nature chemistry.

Energy Landscape of Zirconia Phase Transitions.

Zhipan Liu, Xiao-Jie Zhang, Shu-Hui Guan, 2015, Journal of the American Chemical Society.

Reaction sampling and reactivity prediction using the stochastic surface walking method.

Zhi-Pan Liu, Zhipan Liu, Xiao-Jie Zhang, 2015, Physical chemistry chemical physics : PCCP.

Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition.

Zhipan Liu, Shengcai Zhu, Song-Hai Xie, 2015, Journal of the American Chemical Society.

y by combining stochastic surface walking global optimization with a neural network †

C. Shang, Zhipan Liu, Si-Da Huang, 2017 .

Stochastic surface walking method for crystal structure and phase transition pathway prediction.

Zhi-Pan Liu, Cheng Shang, C. Shang, 2014, Physical chemistry chemical physics : PCCP.

Infrared Photodissociation Spectra of Mass‐Selected Homoleptic Dinuclear Palladium Carbonyl Cluster Cations in the Gas Phase

Zhipan Liu, Mingfei Zhou, Guanjun Wang, 2012 .

Car exhaust catalysis from first principles: selective NO reduction under excess O2 conditions on Ir.

D. King, Zhipan Liu, S. Jenkins, 2004, Journal of the American Chemical Society.

Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag(n) (n < or = 4).

H. Schaefer, Wenning Wang, Kangnian Fan, 2006, The Journal of chemical physics.

Toward Anticorrosion Electrodes: Site-Selectivity and Self-Acceleration in the Electrochemical Corrosion of Platinum

Zhipan Liu, Ya-Hui Fang, 2010 .

Dehydrogenation inhibition on nano-Au/ZSM-5 catalyst: a novel route for anti-coking in methanol to propylene reaction.

Zhipan Liu, Yi Tang, W. Shen, 2012, Chemical communications.

Theoretical insight into the minor role of paring mechanism in the methanol-to-olefins conversion within HSAPO-34 catalyst

Zhipan Liu, Yangdong Wang, Zaiku Xie, 2012 .

Carbonyl bonding on oxophilic metal centers: infrared photodissociation spectroscopy of mononuclear and dinuclear titanium carbonyl cation complexes.

Zhipan Liu, Xiaojie Zhou, Mingfei Zhou, 2013, The journal of physical chemistry. A.

Infrared photodissociation spectra of mass selected homoleptic nickel carbonyl cluster cations in the gas phase.

Zhipan Liu, Xiaojie Zhou, Mingfei Zhou, 2013, Physical chemistry chemical physics : PCCP.

Infrared photodissociation spectroscopy of mass selected homoleptic copper carbonyl cluster cations in the gas phase.

Zhipan Liu, Xiaojie Zhou, Mingfei Zhou, 2013, The journal of physical chemistry. A.

A new insight into Fischer-Tropsch synthesis.

Zhipan Liu, P. Hu, 2002, Journal of the American Chemical Society.

Variable-cell double-ended surface walking method for fast transition state location of solid phase transitions.

Zhipan Liu, Xiao-Jie Zhang, Xiao-jie Zhang, 2015, Journal of chemical theory and computation.

A density functional theory study on the active center of Fe-only hydrogenase: characterization and electronic structure of the redox states.

Zhipan Liu, P. Hu, 2002, Journal of the American Chemical Society.

Microporous Titania Crystals with Penta-oxygen Coordination

Sicong Ma, Zhipan Liu, Ya-Hui Fang, 2017 .

Controlling Selectivity in Alkyne Semihydrogenation: Recent Pro- gress from Experiment and Theory

C. Shang, Zhipan Liu, Xiao-Tian Li, 2022 .

Smallest Stable Si/SiO_{2} Interface that Suppresses Quantum Tunneling from Machine-Learning-Based Global Search.

Zhipan Liu, Ye-Fei Li, 2022, Physical review letters.

Zeolite-confined subnanometric PtSn mimicking mortise-and-tenon joinery for catalytic propane dehydrogenation

Sicong Ma, Zhipan Liu, 2022, Nature Communications.

The Role of Cu1-O3 Species in Single-Atom Cu Catalyst for Directional Methanol Synthesis from CO2 Hydrogenation

Sicong Ma, Zhipan Liu, Pengfei He, 2021 .

Improving the performance of phase-change memory by grain refinement

Zhitang Song, Zhipan Liu, Lihua Wang, 2020 .

General trends in the barriers of catalytic reactions on transition metal surfaces

Zhipan Liu, P. Hu, 2001 .

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.

Zhipan Liu, P. Hu, 2003, Journal of the American Chemical Society.

Mechanism and microstructures in Ga2O3 pseudomartensitic solid phase transition.

Zhipan Liu, Shu-Hui Guan, Shengcai Zhu, 2016, Physical chemistry chemical physics : PCCP.

Directly Determining the Interface Structure and Band Offset of a Large-Lattice-Mismatched CdS/CdTe Heterostructure

Zhipan Liu, Ji-Hui Yang, Quanyin Tang, 2020 .

Mechanism for the high reactivity of CO oxidation on a ruthenium–oxide

A. Alavi, Zhipan Liu, P. Hu, 2001 .

3-D Tunnel TiO2 Crystal Phase as a Fast Charging Lithium Battery Anode from Stochastic Surface Walking-Based Material Screening

Sicong Ma, Zhipan Liu, Ya-Hui Fang, 2019, The Journal of Physical Chemistry C.

Structure and Activity of Potential-Dependent Pt(110) Surface Phases Revealed from Machine-Learning Atomic Simulation

Zhipan Liu, Ya-Hui Fang, Dan-dan Song, 2021, The Journal of Physical Chemistry C.

In Situ Active Site for Fe-Catalyzed Fischer-Tropsch Synthesis: Recent Progress and Future Challenges.

C. Shang, Zhipan Liu, Qian-Yu Liu, 2022, The journal of physical chemistry letters.

Searching for active binary rutile oxide catalyst for water splitting from first principles.

Zhipan Liu, Ya-Hui Fang, Dong Chen, 2012, Physical chemistry chemical physics : PCCP.

Coaxial alkaline-earth dimetal units sandwiched between hydrosilver compounds: A DFT Study

Kangnian Fan, Zhipan Liu, Jia Zhou, 2007 .

Energy Landscape and Crystal-to-Crystal Transition of Ternary Silicate Mg2SiO4

Zhipan Liu, Shu-Hui Guan, Xiao-jie Zhang, 2016 .

Origin of Oxide sensitivity in gold-based catalysts: a first principle study of CO oxidation over Au supported on monoclinic and tetragonal ZrO2.

Kangnian Fan, Zhipan Liu, Chuan-Ming Wang, 2007, Journal of the American Chemical Society.

Structure and Catalysis of NiOOH: Recent Advances on Atomic Simulation

Zhipan Liu, Ye-Fei Li, Ji-Li Li, 2021, The Journal of Physical Chemistry C.

A systematic study of CO oxidation on metals and metal oxides: density functional theory calculations.

Xue-qing Gong, Zhipan Liu, P. Hu, 2004, Journal of the American Chemical Society.

Ultrafast Vibrational Dynamics of NO and CO Adsorbed on an Iridium Surface

D. King, Zhipan Liu, H. Arnolds, 2007 .

Real-time observation of nonadiabatic surface dynamics: the first picosecond in the dissociation of NO on iridium.

D. King, Zhipan Liu, H. Arnolds, 2006, Physical review letters.

Accelerated active phase transformation of NiO powered by Pt single atoms for enhanced oxygen evolution reaction† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc02015a

Zhipan Liu, Zheng Jiang, Xiaopeng Li, 2018, Chemical science.

Infrared photodissociation spectroscopy of trigonal bipyramidal 19-electron Ni(CO)5+ cation

Zhipan Liu, Mingfei Zhou, Guanjun Wang, 2012 .

Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer.

D. King, Zhipan Liu, S. Jenkins, 2004, Journal of the American Chemical Society.

Role of nanostructured dual-oxide supports in enhanced catalytic activity: theory of CO oxidation over Au/IrO2/TiO2.

D. King, Zhipan Liu, S. Jenkins, 2004, Physical review letters.

Dynamic coordination of cations and catalytic selectivity on zinc–chromium oxide alloys during syngas conversion

Sicong Ma, Zhipan Liu, Si-Da Huang, 2019, Nature Catalysis.

Active Site Revealed for Water Oxidation on Electrochemically Induced δ-MnO2: Role of Spinel-to-Layer Phase Transition.

Zhipan Liu, Ye-Fei Li, 2018, Journal of the American Chemical Society.

Topological Ordering of Memory Glass on Extended Length Scales.

H. Mao, Zhipan Liu, Dongzhou Zhang, 2022, Journal of the American Chemical Society.

Is Transition Metal Oxide a Must? Moisture-Assisted Oxygen Activation in CO Oxidation on Gold/γ-Alumina†

C. Shang, Zhipan Liu, 2010 .

Enhanced photoactivity for the methyl orange on heterostructure LaCO3OH/Ni–Fe layered double hydroxides prepared from complexing agent-assisted homogeneous precipitation techniques

Zhipan Liu, Xianyong Wei, Z. Zong, 2022, Journal of Physics and Chemistry of Solids.

Structure and Dynamics of Energy Materials from Machine Learning Simulations: A Topical Review

C. Shang, Zhipan Liu, Shu-Hui Guan, 2021, Chinese Journal of Chemistry.

Aggregation-induced phosphorescent emission (AIPE) of iridium(III) complexes.

Fuyou Li, Qiang Zhao, Chunhui Huang, 2008, Chemical communications.

Thermodynamic rules for zeolite formation from machine learning based global optimization

Sicong Ma, C. Shang, Zhipan Liu, 2020, Chemical science.

Reaction Network of Layer-to-Tunnel Transition of MnO2.

Zhipan Liu, Shengcai Zhu, Ye-Fei Li, 2016, Journal of the American Chemical Society.

Tafel Kinetics of Electrocatalytic Reactions: From Experiment to First-Principles

Zhipan Liu, Ya-Hui Fang, 2014 .

Investigation on Non‐covalent Complexes of Cyclodextrins with Li+ in Gas Phase by Mass Spectrometry

Zhipan Liu, Yan-qiu Chu, Chuan-Fan Ding, 2013 .

Single gold atoms in heterogeneous catalysis: selective 1,3-butadiene hydrogenation over Au/ZrO2.

Kangnian Fan, Zhipan Liu, Chuan-Ming Wang, 2006, Angewandte Chemie.

Electrochemical reactions at the electrode/solution interface: Theory and applications to water electrolysis and oxygen reduction

Zhipan Liu, Ya-Hui Fang, 2010 .

Sharp Increase in Catalytic Selectivity in Acetylene Semihydrogenation on Pd Achieved by a Machine Learning Simulation-Guided Experiment

C. Shang, Zhipan Liu, Guangfeng Wei, 2020, ACS Catalysis.

Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage, and Tafel Kinetics

Zhi-Pan Liu, Zhipan Liu, Guangfeng Wei, 2013 .

Multiscale Study of Hydrogen Adsorption, Diffusion, and Desorption on Li-Doped Phthalocyanine Covalent Organic Frameworks

Xinlu Cheng, Zhipan Liu, Hong Zhang, 2012 .

Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning based Reaction Sampling.

C. Shang, Zhipan Liu, Pei-Lin Kang, 2019, Journal of the American Chemical Society.

Layered niobic acid with self-exfoliatable nanosheets and adjustable acidity for catalytic hydration of ethylene oxide

Zhipan Liu, Yi Tang, Yahong Zhang, 2011 .

Ultrasonic Electrochemical Reaction on Boron‐Doped Diamond Electrodes: Reaction Pathway and Mechanism

Zhipan Liu, Guohua Zhao, Hongying Zhao, 2015 .

Small molecule‐mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory

Zhi-Pan Liu, Qiang Cui, Yang Yang, 2014, J. Comput. Chem..

Group-VIII transition metal boride as promising hydrogen evolution reaction catalysts.

Zhipan Liu, Guangfeng Wei, Ling-Ran Zhang, 2018, Physical chemistry chemical physics : PCCP.

Catalytic activity and selectivity of methylbenzenes in HSAPO-34 catalyst for the methanol-to-olefins conversion from first principles

Zhi-Pan Liu, Zaiku Xie, Zhipan Liu, 2010 .

Catalytic role of gold in gold-based catalysts: a density functional theory study on the CO oxidation on gold.

Ali Alavi, Zhi-Pan Liu, P Hu, 2002, Journal of the American Chemical Society.

In-situ reconstructed Ru atom array on α-MnO2 with enhanced performance for acidic water oxidation

Zhipan Liu, Zheng Jiang, Wei Luo, 2021, Nature Catalysis.

CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

Zhipan Liu, Qi-Jun Hong, Qian-Lin Tang, 2009 .

Origin and activity of oxidized gold in water-gas-shift catalysis.

D. King, Zhipan Liu, S. Jenkins, 2005, Physical review letters.

CO Oxidation and NO Reduction on Metal Surfaces: Density Functional Theory Investigations

Zhipan Liu, P. Hu, P. Hu, 2004 .

Stabilizing CO on Au with NO2: electronegative species as promoters on coinage metals?

Zhi-Pan Liu, Tianfu Zhang, D. King, 2005, Physical review letters.

Towards active and stable oxygen reduction cathodes: a density functional theory survey on Pt2M skin alloys

Zhipan Liu, Guangfeng Wei, 2011 .

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

Zhi-Pan Liu, Zhipan Liu, Guangfeng Wei, 2013 .

Origin and activity of gold nanoparticles as aerobic oxidation catalysts in aqueous solution.

C. Shang, Zhipan Liu, 2011, Journal of the American Chemical Society.

Active Site of Catalytic Ethene Epoxidation: Machine-Learning Global Pathway Sampling Rules Out the Metal Sites

Zhipan Liu, Dongxiao Chen, P. Kang, 2021, ACS Catalysis.

Methanol to Olefin Conversion on HSAPO-34 Zeolite from Periodic Density Functional Theory Calculations: A Complete Cycle of Side Chain Hydrocarbon Pool Mechanism

Zhipan Liu, Yangdong Wang, Zaiku Xie, 2009 .

Mechanism and Tafel lines of electro-oxidation of water to oxygen on RuO2(110).

Zhipan Liu, Ya-Hui Fang, 2010, Journal of the American Chemical Society.

In Situ Surface Structures of PdAg Catalyst and Their Influence on Acetylene Semihydrogenation Revealed by Machine Learning and Experiment.

C. Shang, Zhipan Liu, Xiao-Tian Li, 2021, Journal of the American Chemical Society.

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching.

Zhi-Pan Liu, Cheng Shang, C. Shang, 2013, Journal of chemical theory and computation.

NO restructuring of surface Ir and bond formation to preadsorbed O on Ir{1 0 0} at 95 K

D. King, Zhipan Liu, Sabyasachi Khatua, 2005 .

Oxygen Evolution Activity on NiOOH Catalysts: Four-Coordinated Ni Cation as the Active Site and the Hydroperoxide Mechanism

Zhipan Liu, Ye-Fei Li, Li-Fen Li, 2020, ACS Catalysis.

The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation

Sicong Ma, Zhipan Liu, 2021, Topics in Catalysis.

Particle size, shape and activity for photocatalysis on titania anatase nanoparticles in aqueous surroundings.

Zhi-Pan Liu, Zhipan Liu, Ye-Fei Li, 2011, Journal of the American Chemical Society.

Constant-Charge Reaction Theory for Potential-Dependent Reaction Kinetics at the Solid–Liquid Interface

Zhipan Liu, Guangfeng Wei, Ya-Hui Fang, 2014 .

Theoretical aspects on doped-zirconia for solid oxide fuel cells: From structure to conductivity

Zhipan Liu, Shu-Hui Guan, 2021 .

Resolving the Temperature and Composition Dependence of Ion Conductivity for Yttria-Stabilized Zirconia from Machine Learning Simulation

C. Shang, Zhipan Liu, Shu-Hui Guan, 2020, The Journal of Physical Chemistry C.

Stability and anion diffusion kinetics of Yttria-stabilized zirconia resolved from machine learning global potential energy surface exploration.

C. Shang, Zhipan Liu, Shu-Hui Guan, 2020, The Journal of chemical physics.

Structure and water oxidation activity of 3d metal oxides

Zhipan Liu, Ye-Fei Li, 2016 .

Efficient softest mode finding in transition states calculations.

Zhi-Pan Liu, Weiguo Gao, Cheng Shang, 2013, The Journal of chemical physics.

Machine Learning for Atomic Simulation and Activity Prediction in Heterogeneous Catalysis: Current Status and Future

Zhi-Pan Liu, Sicong Ma, Sicong Ma, 2020, ACS Catalysis.

Mechanism and active site of photocatalytic water splitting on titania in aqueous surroundings

Zhipan Liu, Wei-Na Zhao, 2014 .

Mechanism and activity of photocatalytic oxygen evolution on titania anatase in aqueous surroundings.

Zhi-Pan Liu, Weiguo Gao, Lulu Liu, 2010, Journal of the American Chemical Society.

Subnano Pt Particles from a First-Principles Stochastic Surface Walking Global Search.

Zhipan Liu, Guangfeng Wei, 2016, Journal of chemical theory and computation.

Metal boride better than Pt: HCP Pd2B as a superactive hydrogen evolution reaction catalyst

Zhipan Liu, Guangfeng Wei, Lin He, 2019, Energy & Environmental Science.

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

Zhipan Liu, Hui-Fang Wang, 2009 .

Combined Surface-Enhanced Infrared Spectroscopy and First-Principles Study on Electro-Oxidation of Formic Acid at Sb-Modified Pt Electrodes

Zhipan Liu, B. Peng, W. Cai, 2010 .

The temperature dependence of the adsorption of NO on Pt{211}: A RAIRS and DFT investigation

W. A. Brown, Zhipan Liu, P. Hu, 2004 .

NaOH alone can be a homogeneous catalyst for selective aerobic oxidation of alcohols in water

Zhipan Liu, Bo-Qing Xu, Zifei Yuan, 2017 .

First principles Tafel kinetics of methanol oxidation on Pt(111)

Zhipan Liu, Ya-Hui Fang, 2015 .

Mechanism of Oxygen Electro-Reduction on Au-Modified Pt: Minimizing O Coverage and Pt Site Exposure toward Highly Stable and Active Cathode

Zhipan Liu, Ya-Hui Fang, 2011 .

Hydrogen Coupling on Platinum Using Artificial Neural Network Potentials and DFT.

Zhipan Liu, Peter S. Rice, P. Hu, 2021, The journal of physical chemistry letters.

Thermodynamics and Catalytic Activity of Ruthenium Oxides Grown on Ruthenium Metal from a Machine Learning Atomic Simulation

C. Shang, Zhipan Liu, Ye-Fei Li, 2021, The Journal of Physical Chemistry C.

Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration.

C. Shang, Zhipan Liu, P. Kang, 2020, Accounts of chemical research.

TiH Hydride Formed on Amorphous Black Titania: Unprecedented Active Species for Photocatalytic Hydrogen Evolution

Sicong Ma, Zhipan Liu, Si-Da Huang, 2018, ACS Catalysis.

In Situ Active Site for CO Activation in Fe-Catalyzed Fischer-Tropsch Synthesis from Machine Learning.

C. Shang, Zhipan Liu, Qian-Yu Liu, 2021, Journal of the American Chemical Society.

Zirconia-Supported ZnO Single Layer for Syngas Conversion Revealed from Machine-Learning Atomic Simulation.

Sicong Ma, Zhipan Liu, Siyue Chen, 2021, The journal of physical chemistry letters.

Engineering Carbon Nanotube Fiber for Real-Time Quantification of Ascorbic Acid Levels in a Live Rat Model of Alzheimer's Disease.

Huisheng Peng, Zhipan Liu, Rong Huang, 2017, Analytical chemistry.

Surface Phase Diagram and Oxygen Coupling Kinetics on Flat and Stepped Pt Surfaces under Electrochemical Potentials

Zhipan Liu, Ya-Hui Fang, 2009 .

Selectivity of Direct Ethanol Fuel Cell Dictated by a Unique Partial Oxidation Channel

Zhipan Liu, Hui-Fang Wang, 2007 .

Anisotropic kinetics of solid phase transition from first principles: alpha-omega phase transformation of Zr.

Zhipan Liu, Shu-Hui Guan, 2016, Physical chemistry chemical physics : PCCP.

Catalytic role of metal oxides in gold-based catalysts: a first principles study of CO oxidation on TiO2 supported Au.

Xue-qing Gong, Zhipan Liu, C. Sánchez, 2003, Physical review letters.

Graphite to Diamond: Origin for Kinetics Selectivity.

Zhi-Pan Liu, Zhipan Liu, Yao-Ping Xie, 2017, Journal of the American Chemical Society.

Material discovery by combining stochastic surface walking global optimization with a neural network† †Electronic supplementary information (ESI) available: Derivation for the gradient of J σ with respect to NN parameters. DFT calculation setups. Parameters of atom-centered symmetry functions for ge

Si-Da Huang, Zhi-Pan Liu, Cheng Shang, 2017, Chemical science.

Stochastic Surface Walking Method and Applications to Real Materials

C. Shang, Zhipan Liu, 2019, Handbook of Materials Modeling.

Catalytic hydrogenation of benzene to cyclohexene on Ru(0001) from density functional theory investigations

Xinggui Zhou, Zhipan Liu, Yian Zhu, 2011 .

Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions.

C. Shang, Zhipan Liu, Xiao-jie Zhang, 2017, Physical chemistry chemical physics : PCCP.

Insight into the Synergetic Effect in Ternary Gold-Based Catalysts: Ultrastability and High Activity of Au on Alumina Modified Titania

Kangnian Fan, Zhipan Liu, Chuan-Ming Wang, 2007 .

Confined platinum nanoparticle in carbon nanotube: structure and oxidation.

C. Shang, Zhipan Liu, Guangfeng Wei, 2015, Physical chemistry chemical physics : PCCP.

Crystal structure of 1-chloroanthraquinone

Zhipan Liu, De-yin Huang, Qinghua Meng, 1999 .

Quasi-planar aromatic B36 and B36(-) clusters: all-boron analogues of coronene.

Zhipan Liu, Hua‐Jin Zhai, Hui Bai, 2014, Physical chemistry chemical physics : PCCP.

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions.

Zhi-Pan Liu, Cheng Shang, C. Shang, 2013, Journal of chemical theory and computation.

Pressure-induced silica quartz amorphization studied by iterative stochastic surface walking reaction sampling.

C. Shang, Zhipan Liu, Xiao-jie Zhang, 2017, Physical chemistry chemical physics : PCCP.

Step-enhanced selectivity of NO reduction on platinum-group metals.

D. King, Zhipan Liu, S. Jenkins, 2003, Journal of the American Chemical Society.

Machine learning leads to the discovery of Cu-Al alloy for efficient CO2 reduction

Zhipan Liu, Yefei Li, 2020 .

CO2 Photoreduction via Quantum Tunneling: Thin TiO2-Coated GaP with Coherent Interface To Achieve Electron Tunneling

Zhipan Liu, Ye-Fei Li, Li-Fen Li, 2019, ACS Catalysis.

Two-Stage Solid-Phase Transition of Cubic Ice to Hexagonal Ice: Structural Origin and Kinetics

C. Shang, Zhipan Liu, Si-Da Huang, 2018, The Journal of Physical Chemistry C.

Inherent Simple Cubic Lattice Being Responsible for Ultrafast Solid-Phase Change of Ge2Sb2Te5.

Zhipan Liu, Li‐Min Liu, Wenxiong Song, 2017, The journal of physical chemistry letters.

Inherent Simple Cubic Lattice Being Responsible for Ultrafast Solid-Phase Change of Ge₂Sb₂Te₅

Zhipan Liu, Li‐Min Liu, Wendi Song, 2017 .

Atomic Structure of Heterophase Junction from Theoretical Prediction

Zhipan Liu, Shu-Hui Guan, Shengcai Zhu, 2015, Topics in Catalysis.

Three-phase junction for modulating electron–hole migration in anatase–rutile photocatalysts

Zhipan Liu, Shengcai Zhu, Ye-Fei Li, 2015, Chemical science.

Searching for new TiO2 crystal phases with better photoactivity

C. Shang, Zhipan Liu, Wei-Na Zhao, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

Design and Observation of Biphase TiO2 Crystal with Perfect Junction.

Zhipan Liu, Shengcai Zhu, Song-Hai Xie, 2014, The journal of physical chemistry letters.

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process.

Zhi-Pan Liu, Cheng Shang, C. Shang, 2012, Journal of chemical theory and computation.

Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions

C. Shang, Zhipan Liu, 2010 .

Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface.

Wenning Wang, Kangnian Fan, Zhipan Liu, 2006, Journal of the American Chemical Society.

Investigation of Non-covalent Interactions of 18-Crown-6 with Amino Acids in Gas Phase by Mass Spectrometry

Zhipan Liu, R. Wu, Yan-qiu Chu, 2018 .

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material.

Zhi-Pan Liu, Cheng Shang, Xiao-Jie Zhang, 2013, Journal of chemical theory and computation.

Stable All-Solid-State Lithium Metal Batteries Enabled by Machine Learning Simulation Designed Halide Electrolytes.

C. Shang, Zhipan Liu, Hong‐Bin Yao, 2022, Nano letters.

First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst

Zhipan Liu, Guangfeng Wei, Ya-Hui Fang, 2012 .

Sn1Pt single-atom alloy evolved stable PtSn/nano-Al2O3 catalyst for propane dehydrogenation

Lin Li, Sicong Ma, Zhipan Liu, 2023, Chinese Journal of Catalysis.

The dome of gold nanolized for catalysis†

C. Shang, Zhipan Liu, Yao Peng, 2021, Chemical science.

Mechanism of H2 metabolism on Fe-only hydrogenases

Zhipan Liu, P. Hu, 2002 .

Oxide-supported single gold catalyst for selective hydrogenation of acrolein predicted from first principles

Kangnian Fan, Zhipan Liu, Chuan-Ming Wang, 2009 .

Electrocatalytic oxygen reduction kinetics on Fe-center of nitrogen-doped graphene.

Zhipan Liu, Ya-Hui Fang, Jing Sun, 2014, Physical chemistry chemical physics : PCCP.

Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules.

Zhen Hua Li, Zhi-Pan Liu, Wenning Wang, 2008, Journal of chemical theory and computation.

Optimum nanoparticles for electrocatalytic oxygen reduction: the size, shape and new design.

Zhipan Liu, Guangfeng Wei, 2013, Physical chemistry chemical physics : PCCP.

Mechanism and kinetics for methanol synthesis from CO2/H2 over Cu and Cu/oxide surfaces: Recent investigations by first-principles-based simulation

Zhipan Liu, Qiuyan Sun, 2011 .

Ultrasmall Au clusters supported on pristine and defected CeO2: Structure and stability.

C. Shang, Zhipan Liu, Si-Da Huang, 2019, The Journal of chemical physics.

Oxidative Dehydrogenation of Ethane over V2O5 (001): A Periodic Density Functional Theory Study

Zhi-Pan Liu, Kangnian Fan, Wenning Wang, 2008 .

Stability and Phase Transition of Cobalt Oxide Phases by Machine Learning Global Potential Energy Surface

C. Shang, Zhipan Liu, Ye-Fei Li, 2019, The Journal of Physical Chemistry C.

Mechanism of CO2 hydrogenation over Cu/ZrO2(2̅12) interface from first-principles kinetics Monte Carlo simulations

Zhipan Liu, Qi-Jun Hong, 2010 .

Smallest Stable Si/SiO_{2} Interface that Suppresses Quantum Tunneling from Machine-Learning-Based Global Search.

Zhipan Liu, Ye-Fei Li, 2022, Physical review letters.

Massively parallelization strategy for material simulation using high‐dimensional neural network potential

Cheng Shang, Si-Da Huang, Zhi-Pan Liu, 2018, J. Comput. Chem..

Dual reaction channels for photocatalytic oxidation of phenylmethanol on anatase.

Zhipan Liu, Ye-Fei Li, 2013, Physical chemistry chemical physics : PCCP.

Recent Implementations in LASP 3.0: Global Neural Network Potential with Multiple Elements and Better Long-Range Description

Cheng Shang, Pei-Lin Kang, Zhi-Pan Liu, 2021 .

Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces.

A. Alavi, A. Michaelides, D. King, 2003, Journal of the American Chemical Society.

Origin of the type-II band offset between rutile and anatase titanium dioxide: Classical and quantum-mechanical interactions between O ions

X. Gong, Zhipan Liu, H. Xiang, 2017 .

CO oxidation onAu∕TiOx∕Mo{112}: Structure characterization and catalytic activity studied usingab initiocalculations

Zhipan Liu, 2006 .

Automated search for optimal surface phases (ASOPs) in grand canonical ensemble powered by machine learning.

C. Shang, Zhipan Liu, Dongxiao Chen, 2022, Journal of Chemical Physics.

Zhipan Liu, Zheng Jiang, Xiaopeng Li, 2018, Chemical science.

Mechanism and activity of photocatalytic oxygen evolution on titania anatase in aqueous surroundings.

Zhipan Liu, Ye-Fei Li, Lulu Liu, 2010, Journal of the American Chemical Society.

Reaction Network of Layer-to-Tunnel Transition of MnO2.

Zhipan Liu, Shengcai Zhu, Ye-Fei Li, 2016, Journal of the American Chemical Society.

Observation of an all-boron fullerene.

Lai‐Sheng Wang, Zhipan Liu, Ya-Fan Zhao, 2014, Nature chemistry.

Origin of selectivity switch in Fischer-Tropsch synthesis over Ru and Rh from first-principles statistical mechanics studies.

Zhipan Liu, Jia Chen, 2008, Journal of the American Chemical Society.

Material discovery by combining stochastic surface walking global optimization with a neural network

C. Shang, Zhipan Liu, Si-Da Huang, 2017, Chemical science.

Machine learning potential era of zeolite simulation

Sicong Ma, Zhipan Liu, 2022, Chemical science.

Origin and activity of gold nanoparticles as aerobic oxidation catalysts in aqueous solution.

C. Shang, Zhipan Liu, 2011, Journal of the American Chemical Society.