S. Shi

发表

Materials discovery and design using machine learning

Yue Liu, Tianlu Zhao, Wangwei Ju, 2017 .

Safe and high-rate supercapacitors based on an “acetonitrile/water in salt” hybrid electrolyte

S. Shi, Xingbin Yan, Qingyun Dou, 2018 .

Multi-scale computation methods: Their applications in lithium-ion battery research and development

Siqi Shi, Wangwei Ju, Ruijuan Xiao, 2016 .

Defect Thermodynamics and Diffusion Mechanisms in Li2CO3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries

Yue Qi, Siqi Shi, Louis G. Hector, 2013 .

Understanding the Structural Evolution and Storage Mechanism of NASICON-Structure Mg0.5Ti2(PO4)3 for Li-Ion and Na-Ion Batteries

S. Shi, Bingkun Guo, Zhuo-Er Yu, 2021, ACS Sustainable Chemistry & Engineering.

Enabling reversible phase transition on K5/9Mn7/9Ti2/9O2 for high-performance potassium-ion batteries cathodes

Qinghua Zhang, L. Gu, S. Shi, 2020 .

Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density

Liquan Chen, S. Shi, Yanchao Wang, 2020, National science review.

Revisiting the ionic diffusion mechanism in Li3PS4 via the joint usage of geometrical analysis and bond valence method

Liwen Zhang, Anjiang Ye, Shuting Chi, 2019 .

Spontaneous Growth of 3D Framework Carbon from Sodium Citrate for High Energy‐ and Power‐Density and Long‐Life Sodium‐Ion Hybrid Capacitors

S. Shi, Xingbin Yan, Shulai Lei, 2018 .

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

Hong Li, S. Shi, Aiping Wang, 2018, npj Computational Materials.

Brief overview of electrochemical potential in lithium ion batteries

Hong Li, S. Shi, Jian Gao, 2016 .

Influence of Li3V2(PO4)3 complexing on the performance of LiMnPO4 based materials utilized in lithium ion battery

S. Shi, Deyu Wang, Wenchao Yang, 2014 .

First principles study of Jahn–Teller effects in LixMnPO4

S. Shi, C. Ouyang, Z. Nie, 2010 .

Sprinkling MnFe2O4 quantum dots on nitrogen-doped graphene sheets: the formation mechanism and application for high-performance supercapacitor electrodes

S. Shi, Yuefei Zhang, Xingbin Yan, 2018 .

Application of phase-field method in rechargeable batteries

S. Shi, Da Wang, Qiao Wang, 2020, npj Computational Materials.

Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory

S. Shi, Zi-kui Liu, L. Hector, 2012 .

Opening Magnesium Storage Capability of Two-Dimensional MXene by Intercalation of Cationic Surfactant.

S. Shi, Xingbin Yan, Qingyun Dou, 2018, ACS nano.

Direct calculation of Li-ion transport in the solid electrolyte interphase.

Peng Lu, Yue Qi, Siqi Shi, 2012, Journal of the American Chemical Society.

CO Adsorption on a LaNi 5 Hydrogen Storage Alloy Surface: A TheoreticalInvestigation

Xin-bo Zhang, S. Shi, Qiang Xu, 2008 .

Machine learning assisted materials design and discovery for rechargeable batteries

Yue Liu, S. Shi, Yajie Li, 2020, Energy Storage Materials.

discovery and design using machine learning

Yue Liu, Tianlu Zhao, Wangwei Ju, 2017 .

First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers

Weihua Tang, Jun Ni, Yi Ding, 2011 .

Relationships Between Na+ Distribution, Concerted Migration, and Diffusion Properties in Rhombohedral NASICON

S. Shi, M. Avdeev, Aiping Wang, 2020, Advanced Energy Materials.

Ultrastable All-Solid-State Sodium Rechargeable Batteries

Chunsheng Wang, Yong‐Sheng Hu, Fudong Han, 2020 .

Antisite defects and Mg doping in LiFePO4: a first-principles investigation

Liquan Chen, S. Shi, C. Ouyang, 2011 .

Predicting the onset temperature (Tg) of GexSe1-x glass transition: a feature selection based two-stage support vector regression method.

Yue Liu, Tianlu Zhao, S. Shi, 2019, Science bulletin.

Tuning the phase transition temperature, electrical and optical properties of VO2 by oxygen nonstoichiometry: insights from first-principles calculations

S. Shi, Bin Liu, L. Chen, 2016 .

Hydrogen-doping induced reduction in the phase transition temperature of VO2: a first-principles study.

S. Shi, L. Chen, Yanfeng Gao, 2015, Physical chemistry chemical physics : PCCP.

Identifying Chemical Factors Affecting Reaction Kinetics in Li-air Battery via ab initio Calculations and Machine Learning

Yue Liu, S. Shi, M. Avdeev, 2021 .

Perfluorinated organics regulating Li2O2 formation and improving stability for Li-oxygen batteries.

Tao Zhang, S. Shi, Aiping Wang, 2021, Chemical communications.

Predicting creep rupture life of Ni-based single crystal superalloys using divide-and-conquer approach based machine learning

Yue Liu, S. Shi, Chong-yu Wang, 2020 .

Microscopic origin of the structural phase transitions at the Cr 2 O 3 (0001) surface

S. Shi, A. L. Wysocki, K. Belashchenko, 2012, 1210.5563.

Energetics, electronic and optical properties of X (X = Si, Ge, Sn, Pb) doped VO2(M) from first-principles calculations

S. Shi, Bin Liu, L. Chen, 2017 .

Low temperature fabrication of thermochromic VO2 thin films by low-pressure chemical vapor deposition

S. Shi, L. Chen, Beibei Guo, 2017 .

Ab initio studies on Li4+xTi5O12 compounds as anode materials for lithium-ion batteries.

S. Shi, C. Ouyang, Z. Zhong, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Li2NaV2(PO4)3: a Novel Composite Cathode Material with high ratio of Rhombohedral Phase

S. Shi, Deyu Wang, Yang Liu, 2013 .

Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation

S. Shi, Ziheng Lu, Zheyi Zou, 2021, npj Computational Materials.

Jahn–Teller distortion and electronic structure of LiMn2O4

Siqi Shi, Minsheng Lei, S. Shi, 2009 .

Experimental and theoretical studies on dynamic properties of Li ions in LixMn2O4

Liquan Chen, Xuejie Huang, S. Shi, 2004 .

First-principles study of Li ion diffusion in LiFePO4

Liquan Chen, Xuejie Huang, S. Shi, 2004 .

NaV3(PO4)(3)/C nanocomposite as novel anode material for Na-ion batteries with high stability

Xiaogang Wang, G. Cui, Liquan Chen, 2016 .

Exploration on the possibility of Ni foam as current collector in rechargeable lithium-air batteries

S. Shi, Deyu Wang, Xianjun Liu, 2013 .

Understanding the separator pore size inhibition effect on lithium dendrite via phase-field simulations

Bin Chen, S. Shi, Da Wang, 2022, Chinese Chemical Letters.

Effect of Mg-doping on the structural and electronic properties of LiCoO2: A first-principles investigation

S. Shi, Weihua Tang, C. Ouyang, 2007 .

Charge transfer and formation of Ce3+ upon adsorption of metal atom M (M = Cu, Ag, Au) on CeO2 (100) surface

S. Shi, C. Ouyang, Yuanhao Tang, 2013 .

Boron Substituted Na3V2(P1 −xBxO4)3 Cathode Materials with Enhanced Performance for Sodium‐Ion Batteries

G. Cui, S. Shi, Q. Kong, 2016, Advanced science.

Electronic structures of graphane sheets with foreign atom substitutions

S. Shi, Weihua Tang, Yanli Wang, 2011 .

Sharp kinetic acceleration potentials during mediated redox catalysis of insulators

S. Shi, Yuping Wu, Aiping Wang, 2021 .

A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds

S. Adams, S. Shi, M. Avdeev, 2020, Advanced Functional Materials.

A review on structural characteristics, lithium ion diffusion behavior and temperature dependence of conductivity in perovskite-type solid electrolyte Li3xLa2∕3–xTiO3

S. Shi, Jian Gao, Zheyi Zou, 2017 .

The effect of cation doping on spinel LiMn2O4: a first-principles investigation

Liquan Chen, Xuejie Huang, S. Shi, 2003 .

Phase-field simulation tending to depict practical electrodeposition process in lithium-based batteries

Bin Chen, S. Shi, Geng Zhang, 2022, Chinese Chemical Letters.

Electronic Structures of Porous Graphene, BN, and BC2N Sheets with One- and Two-Hydrogen Passivations from First Principles

S. Shi, Weihua Tang, Yanli Wang, 2011 .

Synthesis of Na2FePO4F/C and its electrochemical performance

Jie Zhou, S. Shi, Deyu Wang, 2013 .

First-Principles Study of MoO 3 /Graphene Composite as Cathode Material for High-Performance Lithium-Ion Batteries

S. Shi, Yanhua Cui, Hong Chen, 2018 .

Experimental and theoretical investigation of the cycle durability against CO and degradation mechanism of the LaNi5 hydrogen storage alloy

Xin-bo Zhang, S. Shi, Qiang Xu, 2007 .

Crystal structure and electrochemical characteristics of non-AB5 type La–Ni system alloys

S. Shi, C. Ouyang, M. Lei, 2007 .

Crystallographic and electrochemical performances of La–Mg–Ni–Al–Mo-based alloys as anode materials for nickel–metal hydride batteries

S. Shi, Weihua Tang, Chaorong Li, 2009 .

Visualization of the Diffusion Pathway of Protons in (NH4)2Si0.5Ti0.5P4O13 as an Electrolyte for Intermediate-Temperature Fuel Cells.

S. Shi, U. Stimming, Chunwen Sun, 2018, Inorganic chemistry.

Electronic states of metal (Cu, Ag, Au) atom on CeO2(111) surface: The role of local structural distortion

Liquan Chen, Hong Li, S. Shi, 2012 .

Composite cathode materials for next-generation lithium fluorinated carbon primary batteries

S. Shi, Yanhua Cui, Da Wang, 2022, Journal of Power Sources.

Layered Bi2Ca3Co2O9 composite as anode material for lithium-ion battery

S. Shi, Weihua Tang, Aiping Liu, 2010 .

Synthesis and ionic transport mechanisms of alpha-LiAlO2

S. Shi, Jian Gao, Ruijuan Xiao, 2016 .

Rotational motion of polyanion versus volume effect associated with ionic conductivity of several solid electrolytes

S. Shi, L. Pan, Qian Zhao, 2018, Rare Metals.

Enhanced coking tolerance of a MgO-modified Ni cermet anode for hydrocarbon fueled solid oxide fuel cells

Liquan Chen, S. Shi, Chunwen Sun, 2016 .

Density functional theory study of Ir atom deposited on γ-Al2O3 (001) surface

S. Shi, C. Ouyang, Lijuan Song, 2009 .

Yong‐Sheng Hu, Liquan Chen, Zhizhen Zhang, 2019, Advanced Energy Materials.

First-principles investigation on redox properties of M -doped CeO 2 ( M = Mn , Pr , Sn , Zr )

Weihua Tang, Jong-Sook Lee, Siqi Shi, 2010 .

Ab initio studies on atomic and electronic structures of black phosphorus

S. Shi, C. Ouyang, M. Lei, 2010 .

First-principles study of the tensile strength and failure ofα−Al2O3(0001)∕Ni(111)interfaces

S. Shi, M. Kohyama, Shingo Tanaka, 2007 .

Identifying Migration Channels and Bottlenecks in Monoclinic NASICON‐Type Solid Electrolytes with Hierarchical Ion‐Transport Algorithms

S. Shi, M. Avdeev, Aiping Wang, 2021, Advanced Functional Materials.

A Highly Reversible Zn Anode with Intrinsically Safe Organic Electrolyte for Long‐Cycle‐Life Batteries

Yuyan Shao, Jun Liu, Jiulin Wang, 2019, Advanced materials.

Improving the rate performance of LiFePO4 by Fe-site doping

Siqi Shi, Xuejie Huang, Liquan Chen, 2005 .

The onset temperature (Tg) of AsxSe1−x glasses transition prediction: A comparison of topological and regression analysis methods

Siqi Shi, Wangwei Ju, Tianlu Zhao, 2017 .

First‐Principles Investigation of the Atomic and Electronic Structures of α‐Al2O3(0001)/Ni(111) Interfaces

S. Shi, M. Kohyama, Shingo Tanaka, 2007 .

Exploring the work function variability and structural stability of VO2(1 1 0) surface upon noble metal (Ag, Au, Pt) adsorption and incorporation

S. Shi, L. Chen, Yanfeng Gao, 2018, Applied Surface Science.

Lattice dynamics, thermodynamics and elastic properties of C22-Zr 6 FeSn 2 from first-principles calculations

S. Shi, Zi-kui Liu, S. Shang, 2016 .

Interfacial nitrogen engineering of robust silicon/MXene anode toward high energy solid-state lithium-ion batteries

S. Shi, Qiaobao Zhang, Xiang Han, 2021, Journal of Energy Chemistry.

First-principles studies of cation-doped spinel LiMn2O4 for lithium ion batteries

Siqi Shi, Xuejie Huang, Liquan Chen, 2003 .

Mobile Ions in Composite Solids.

M. Armand, Liquan Chen, Hong Li, 2020, Chemical reviews.

Computational insights into the ionic transport mechanism and interfacial stability of the Li2OHCl solid-state electrolyte

S. Shi, Tianyu Gao, Ziheng Lu, 2021 .

First-principles insight into the structural fundamental of super ionic conducting in NASICON MTi2(PO4)3 (M = Li, Na) materials for rechargeable batteries

Liquan Chen, Hong Li, S. Shi, 2017 .

Uncovering the Potential of M1‐Site‐Activated NASICON Cathodes for Zn‐Ion Batteries

G. Cui, Liquan Chen, L. Gu, 2020, Advanced materials.

A sodium perchlorate-based hybrid electrolyte with high salt-to-water molar ratio for safe 2.5 V carbon-based supercapacitor

S. Shi, Xingbin Yan, Qingyun Dou, 2019 .

The Origin of Electrochemical Actuation of MnO2/Ni Bilayer Film Derived by Redox Pseudocapacitive Process

S. Shi, M. Levi, Xingbin Yan, 2019, Advanced Functional Materials.

A combined DFT and experimental study on the nucleation mechanism of NiO nanodots on graphene

S. Shi, Xingbin Yan, Shulai Lei, 2018 .

First-principles investigation of the structural, magnetic, and electronic properties of olivine LiFePO4

Liquan Chen, Hong Li, Xuejie Huang, 2005 .

Structural and electronic properties of monolayer hydrogenated honeycomb III-V sheets from first-principles

S. Shi, Yanli Wang, 2010 .

Screening polyethylene oxide-based composite polymer electrolytes via combining effective medium theory and Halpin-Tsai model

S. Shi, Yanhua Cui, Zheyi Zou, 2018 .

Ti in GaN: Ordering ferromagnetically from first-principles study

Zhihua Xiong, Fengyi Jiang, Siqi Shi, 2007 .

"Water in salt/ionic liquid" electrolyte for 2.8 V aqueous lithium-ion capacitor.

S. Shi, Xingbin Yan, Qingyun Dou, 2020, Science bulletin.

Ultra-Small Co3O4 Nanoparticles Confined in P, N-Doped Carbon Matrices for High Performance Supercapacitors

S. Shi, Xufeng Zhou, Zhaoping Liu, 2020 .

A moisture absorbing gel electrolyte enables aqueous and flexible supercapacitors operating at high temperatures

S. Shi, Xingbin Yan, Qingyun Dou, 2019, Journal of Materials Chemistry A.

Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations

S. Shi, J. Liu, Youwei Wang, 2017, Science and technology of advanced materials.

First-principles study of the oxygen adsorption and dissociation on graphene and nitrogen doped graphene for Li-air batteries

Hui Yan, Bo Xu, Siqi Shi, 2012 .

Amine group induced high activity of highly torn amine functionalized nitrogen-doped graphene as the metal-free catalyst for hydrogen evolution reaction

S. Shi, Meilin Liu, Da Wang, 2018, Carbon.

LiMn0.8Fe0.2PO4/C cathode material synthesized via co-precipitation method with superior high-rate and low-temperature performances for lithium-ion batteries

S. Shi, Deyu Wang, Qu Wu, 2015 .

Optimization of Organic/Water Hybrid Electrolytes for High‐Rate Carbon‐Based Supercapacitor

S. Shi, Xingbin Yan, Qingyun Dou, 2019, Advanced Functional Materials.

High Quality Pyrazinoquinoxaline-based Graphdiyne for Efficient Gradient Storage of Lithium Ions.

S. Shi, Z. Zuo, Fan Wang, 2020, Nano letters.

Rationalizing the interphase stability of Li|doped-Li7La3Zr2O12via automated reaction screening and machine learning

S. Shi, Jihui Yang, Wenqing Zhang, 2019, Journal of Materials Chemistry A.

Effect of hole doping and strain modulations on electronic structure and magnetic properties in ZnO monolayer

S. Shi, Z. Xiong, Aiping Wang, 2019, Applied Surface Science.

Tuning the work function of VO 2 (1 0 0) surface by Ag adsorption and incorporation: Insights from first-principles calculations

S. Shi, L. Chen, Xiaofang Wang, 2016 .

First-principles investigation of the bonding, optical and lattice dynamical properties of CeO2

S. Shi, Weihua Tang, C. Ouyang, 2009 .

Ammonia, a Switch for Controlling High Ionic Conductivity in Lithium Borohydride Ammoniates

S. Shi, Xiaogang Zhang, Tao Song, 2018, Joule.

Enhancement of electronic conductivity of LiFePO4 by cr doping and its identification by first-principles calculations

Siqi Shi, Xuejie Huang, Liquan Chen, 2003 .

Improvement on Fluorine Migration from SF6 to SiF4 by an Efficient Mediator of Fe2O3/Cr2O3 Composites.

S. Shi, G. Qian, Da Wang, 2019, ACS applied materials & interfaces.

High-Throughput Computational Screening of Li-Containing Fluorides for Battery Cathode Coatings

S. Shi, M. Avdeev, Da Wang, 2020 .

Threshold potentials for fast kinetics during mediated redox catalysis of insulators in Li–O2 and Li–S batteries

S. Shi, Yuping Wu, Aiping Wang, 2022, Nature Catalysis.

CAVD, towards better characterization of void space for ionic transport analysis

S. Shi, Liwen Zhang, Zheyi Zou, 2020, Scientific Data.

CAVD, towards better characterization of void space for ionic transport analysis

Wenqing Zhang, Qian Zhao, Da Wang, 2020, Scientific Data.

Ab initio molecular-dynamics studies on LixMn2O4 as cathode material for lithium secondary batteries

Xuejie Huang, S. Shi, Haiyang Li, 2004 .

First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110).

Liquan Chen, Hong Li, S. Shi, 2012, Physical chemistry chemical physics : PCCP.

First-principles study of half-metallicity in semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets

S. Shi, Weihua Tang, Yanli Wang, 2011, Nanoscale research letters.

Magnetism of Chromia from First-Principles Calculations

S. Shi, A. L. Wysocki, K. Belashchenko, 2008, 0810.3938.

Cluster expansion method and its application in computational materials science

Bing He, Tao Song, Jian Gao, 2016 .

High Conductive Composite Polymer Electrolyte via in Situ UV-Curing for All-Solid-State Lithium Ion Batteries

S. Shi, Bingkun Guo, Yang Liu, 2019, ACS Sustainable Chemistry & Engineering.

Influence of Interface Structure on Schottky Barrier Heights of α-Al_2O_3(0001)/Ni(111) interfaces : A First-Principles Study

S. Shi, M. Kohyama, Shingo Tanaka, 2006 .

First-principles study on the adhesion nature of the α-Al2O3(0001)/Ni(111) interface

S. Shi, M. Kohyama, Shingo Tanaka, 2006 .

O-vacancy and surface on CeO2: A first-principles study

Liquan Chen, S. Shi, C. Ouyang, 2010 .

First-principles study of lithium intercalated bilayer graphene

S. Shi, Weihua Tang, C. Ouyang, 2012 .

Ab initiostudies on the stability and electronic structure ofLiCoO2(003) surfaces

Liquan Chen, Hong Li, Xuejie Huang, 2005 .

Sputtering Deposition of Sandwich-Structured V2O5/Metal (V, W)/V2O5 Multilayers for the Preparation of High-Performance Thermally Sensitive VO2 Thin Films with Selectivity of VO2 (B) and VO2 (M) Polymorph.

Ahmad Ishaq, Yanfeng Gao, Siqi Shi, 2016, ACS applied materials & interfaces.

First-principles study of lattice dynamics of LiFePO4

Liquan Chen, S. Shi, C. Ouyang, 2009 .

Iodine ion transport in solid electrolyte LiI(C3H5NO)2: a first-principles identification

Liquan Chen, S. Shi, Zhaoxiang Wang, 2007 .

Adhesion strength and nucleation thermodynamics of four metals (Al, Cu, Ti, Zr) on AlN substrates

Haibo Guo, Siqi Shi, S. Shi, 2015 .

High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms

Wenqing Zhang, Qian Zhao, Da Wang, 2020, Scientific Data.

First-principles study of high-capacity hydrogen storage on graphene with Li atoms

S. Shi, C. Ouyang, Jing-qin Shen, 2012 .

Elastic Properties, Defect Thermodynamics, Electrochemical Window, Phase Stability, and Li(+) Mobility of Li3PS4: Insights from First-Principles Calculations.

S. Shi, Qu Wu, Hui Yan, 2016, ACS applied materials & interfaces.

Small polaron migration in LixMn2O4: From first principles calculations

S. Shi, C. Ouyang, M. Lei, 2009 .

Identifying descriptors for Li+ conduction in cubic Li-argyrodites via hierarchically encoding crystal structure and inferring causality

Liquan Chen, S. Shi, M. Avdeev, 2021 .

Machine learning prediction of activation energy in cubic Li-argyrodites with hierarchically encoding crystal structure-based (HECS) descriptors.

Liquan Chen, S. Shi, Qian Zhao, 2021, Science bulletin.

Multi‐Layer Feature Selection Incorporating Weighted Score‐Based Expert Knowledge toward Modeling Materials with Targeted Properties

Yue Liu, Junming Wu, Siqi Shi, 2020, Advanced Theory and Simulations.

First-principles study of lithium intercalated bilayer graphene

S. Shi, C. Ouyang, M. Lei, 2012, Science China Physics, Mechanics and Astronomy.

Quantifying structural distortion manipulation for desired perovskite phase: Part I. paradigm demonstration in tungsten oxides

S. Shi, Cheng-xiang Fang, H. Wang, 2023, Journal of Materiomics.

Induction of planar Li growth with designed interphases for dendrite-free Li metal anodes

S. Shi, Xiang Han, Weijun Zhou, 2021 .

Electronic structures of fully fluorinated and semifluorinated zinc oxide sheets

S. Shi, Yanli Wang, Jianjun Shi, 2010 .

A highly efficient and informative method to identify ion transport networks in fast ion conductors

S. Adams, S. Shi, M. Avdeev, 2021 .

An α-CrPO4-type NaV3(PO4)3 anode for sodium-ion batteries with excellent cycling stability and the exploration of sodium storage behavior

G. Cui, Liquan Chen, S. Shi, 2017 .

Europium-Doped Ceria Nanowires as Anode for Solid Oxide Fuel Cells

Liquan Chen, S. Shi, Zhaoxiang Wang, 2020, Frontiers in Chemistry.

High-performance thermal sensitive W-doped VO2(B) thin film and its identification by first-principles calculations

S. Shi, L. Chen, P. Xiong, 2017 .

Lithium-ion transport in inorganic solid state electrolyte

Hong Li, S. Shi, Jian Gao, 2015 .

First-principles study of the effect of oxygen vacancy and strain on the phase transition temperature of VO2

S. Shi, Bin Liu, L. Chen, 2016 .

Ab initio thermodynamic optimization of Ni-rich Ni–Co–Mn oxide cathode coatings

S. Shi, M. Avdeev, Jian Liu, 2020 .

Ab initio investigation of the surface properties of Cu(111) and Li diffusion in Cu thin film

Liquan Chen, S. Shi, Zhaoxiang Wang, 2005 .

Dehydrogenation reaction for Na-O-H system: a first-principles study.

Xin-bo Zhang, S. Shi, Qiang Xu, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

Li1+xFePO4 (0 <= x <= 3) as anode material for lithium ion batteries: From ab initio studies

S. Shi, C. Ouyang, M. Lei, 2008 .

The effect of Cr doping on Li ion diffusion in LiFePO4 from first principles investigations and Monte Carlo simulations

Siqi Shi, Xuejie Huang, Hexuan Li, 2004 .