X. Gong

发表

hcp metal nanoclusters with hexagonal A-A bilayer stacking stabilized by enhanced covalent bonding

Zhengxiao Guo, Haisheng Li, Yu Jia, 2010 .

Si3AlP: a new promising material for solar cell absorber.

X. Gong, Suhuai Wei, H. Xiang, 2012, Journal of the American Chemical Society.

Na‐Diffusion Enhanced p‐type Conductivity in Cu(In,Ga)Se2: A New Mechanism for Efficient Doping in Semiconductors

X. Gong, Suhuai Wei, H. Xiang, 2016 .

Design of I2–II–IV–VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend

A. Walsh, X. Gong, Suhuai Wei, 2014 .

Computational Modeling and the Design of Perovskite Solar Cells

Xingao Gong, Wan-Jian Yin, X. Gong, 2020 .

Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights

Aron Walsh, Xingao Gong, Su-Huai Wei, 2009 .

Kesterite Thin‐Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4

Aron Walsh, Xingao Gong, Su-Huai Wei, 2012 .

Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites**

Aron Walsh, Su-Huai Wei, David O Scanlon, 2015, Angewandte Chemie.

Abundance of CuZn+SnZn and 2CuZn+SnZn defect clusters in kesterite solar cells

Lin-wang Wang, A. Walsh, X. Gong, 2012 .

Identifying Optimal Inorganic Nanomaterials for Hybrid Solar Cells

X. Gong, Suhuai Wei, H. Xiang, 2009 .

Cu-Zn disorder in stoichiometric and non-stoichiometric Cu2ZnSnS4/Cu2ZnSnSe4

X. Gong, Ji-Hui Yang, Yiyan Zheng, 2019, AIP Advances.

Ab-initio molecular dynamics simulation on nano-system under external pressure

X. Gong, Deyan Sun, M. Ji, 2004 .

LETTER TO THE EDITOR: A new constant-pressure molecular dynamics method for finite systems

X. Gong, D. Sun, 2001, cond-mat/0102184.

Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds

A. Walsh, X. Gong, Suhuai Wei, 2009 .

Structures and stability of Al7C and Al7N clusters

Qiang Sun, Vijay Kumar, Y. Kawazoe, 2002 .

Intermediate-phase method for computing the natural band offset between two materials with dissimilar structures

X. Gong, X. Gong, Yue Zhang, 2018, Physical Review B.

First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

X. Gong, H. Xiang, Ji-Hui Yang, 2013, 1309.0070.

Compositional dependence of structural and electronic properties of Cu(2)ZnSn(S,Se)(4) alloys for thin film solar cells

A. Walsh, X. Gong, Ping Yang, 2011 .

Crystal structure prediction by combining graph network and Bayesian optimization

X. Gong, W. Yin, Guanjian Cheng, 2020, 2011.10968.

Manipulating thermal conductivity through substrate coupling

Zhixin Guo, X. Gong, D. Zhang, 2010, 1008.0297.

Substrate effects on the thermal conductivity of epitaxial graphene nanoribbons

Zhi‐Xin Guo, X. Gong, J. W. Ding, 2012 .

Influence of Defects and Synthesis Conditions on the Photovoltaic Performance of Perovskite Semiconductor CsSnI3

X. Gong, Suhuai Wei, H. Xiang, 2014 .

Pressure-induced hard-to-soft transition of a single carbon nanotube.

X. Gong, Mu Wang, Feng Liu, 2004 .

Kinetic Nature of Grain Boundary Formation in As‐Grown MoS2 Monolayers

X. Gong, Yanfeng Zhang, Qingqing Ji, 2015, Advanced materials.

Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu2ZnSnS4

A. Walsh, X. Gong, Suhuai Wei, 2010 .

Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors

A. Walsh, X. Gong, Suhuai Wei, 2010 .

Crystal structure and defect reactions in the kesterite solar cell absorber Cu2ZnSnS4 (CZTS): Theoretical insights

A. Walsh, X. Gong, Suhuai Wei, 2011 .

Superhard Pseudocubic BC2N superlattices.

X. Gong, Suhuai Wei, Shiyou Chen, 2007, Physical review letters.

Peculiar distribution of Pd on Au nanoclusters: First-principles studies

X. Gong, R. Wu, D. Yuan, 2008 .

The intrinsic low lattice thermal conductivity in the rock salt SnSe

X. Gong, Yun Xie, Yang Zhou, 2018 .

O-O bonding stabilized zinc vacancy as origin of p-type doping on Σ7 ZnO grain boundary

X. Gong, Suhuai Wei, Yu-Bo Gao, 2015 .

Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction.

X. Gong, Suhuai Wei, B. Yakobson, 2016, Nano letters.

What are grain boundary structures in graphene?

X. Gong, H. Xiang, Ji-Hui Yang, 2013, Nanoscale.

Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting.

A. Walsh, X. Gong, Suhuai Wei, 2013, Physical chemistry chemical physics : PCCP.

The structures and magnetic properties of small clusters

Qiang Sun, Guanghou Wang, X. Gong, 1996 .

Local spin-density electronic structures and magnetic, properties of small iron clusters

X. Gong, Q. Zheng, 1995 .

Hole Distribution in YBCO Superconductor Ionic Model Studies

X. Gong, W. Pan, Q. Zheng, 1993 .

A Theoretical Study of Si Chemisorption on Ru(001) Surface

X. Gong, P. Wei, Z. Qi, 1993 .

Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites

A. Walsh, X. Gong, D. Scanlon, 2014, Angewandte Chemie.

First-principles study of Mn-induced local magnetic moments in host semiconductors

X. Gong, G. Dalpian, Shihao Wei, 2005 .

More Se Vacancies in Sb2 Se3 under Se-Rich Conditions: An Abnormal Behavior Induced by Defect-Correlation in Compensated Compound Semiconductors.

X. Gong, Shiyou Chen, Shanshan Wang, 2021, Small.

A New Multiferroic State with Large Electric Polarization in Tensile Strained TbMnO3

X. Gong, H. Xiang, Ji-Hui Yang, 2013, 1303.2167.

First-principles study of defect properties of zinc blende MgTe

X. Gong, H. Xiang, Ji-Hui Yang, 2011 .

First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

X. Gong, X. Gong, H. Xiang, 2013, 1309.0070.

First-principles studies on the intrinsic stability of the magic Fe 13 O 8 cluster

Qiang Sun, Y. Kawazoe, X. Gong, 2000 .

Composition- and band-gap-tunable synthesis of wurtzite-derived Cu₂ZnSn(S(1-x)Se(x))₄ nanocrystals: theoretical and experimental insights.

Lin-wang Wang, X. Gong, Fengjia Fan, 2013, ACS nano.

Origin of the superior conductivity of perovskite Ba(Sr)SnO3

X. Gong, H. Xiang, Ji-Hui Yang, 2012, 1209.2845.

Strain effect on adatom binding and diffusion in homo- and heteroepitaxies of Si and Ge on ( 001) Surfaces.

X. Gong, Feng Liu, Li Huang, 2004 .

Predicting two-dimensional boron-carbon compounds by the global optimization method.

Xiaojun Wu, Xingao Gong, Yanming Ma, 2011, Journal of the American Chemical Society.

Structural motifs in oxidized graphene: A genetic algorithm study based on density functional theory

X. Gong, H. Xiang, S. Wei, 2010 .

Molybdenum Disulfide: Kinetic Nature of Grain Boundary Formation in As‐Grown MoS2 Monolayers (Adv. Mater. 27/2015)

X. Gong, Yanfeng Zhang, Qingqing Ji, 2015 .

LETTER TO THE EDITOR: A new constant-pressure molecular dynamics method for finite systems

X. Gong, D. Sun, 2001, cond-mat/0102184.

Curvature effect on surface diffusion: The nanotube

X. Gong, D. Shu, 2001 .

Si3AlP: a new promising material for solar cell absorber.

X. Gong, H. Xiang, Ji-Hui Yang, 2012, Journal of the American Chemical Society.

Three-dimensional WS2 nanosheet networks for H2O2 produced for cell signaling.

Gengfeng Zheng, X. Gong, A. Al-Enizi, 2016, Nanoscale.

Structure and phase transitions of single-wall carbon nanotube bundles under hydrostatic pressure

X. Gong, Xiaohua Zhang, Deyan Sun, 2004 .

First-principles study of neutral and charged silver clusters

X. Gong, Yao Wang, 2005 .

Prediction of silicon-based layered structures for optoelectronic applications.

X. Gong, W. Luo, H. Xiang, 2014, Journal of the American Chemical Society.

Predicting two-dimensional boron-carbon compounds by the global optimization method.

Yanchao Wang, Yanming Ma, X. Gong, 2011, Journal of the American Chemical Society.

Towards direct-gap silicon phases by the inverse band structure design approach.

X. Gong, X. Gong, H. Xiang, 2012, Physical review letters.

Analytical Energy Formalism and Kinetic Effects of Grain Boundary: A Case Study of Graphene

X. Gong, Zhi-Ming Li, Chengyan Liu, 2021, 2103.10283.

Giant magnetoresistance induced by spin-correlation scattering in magnetic thin films and other compounds

X. Gong, L. Zou, Q. Zheng, 1996 .

Antiferromagnetic ground state with pair-checkerboard order in FeSe

X. Gong, H. Xiang, Shiyou Chen, 2014, 1407.7145.

Two-Dimensional Node-Line Semimetals in a Honeycomb-Kagome Lattice

X. Gong, X. Gong, W. Luo, 2016, 1603.04596.

Superheated melting of grain boundaries

X. Gong, W. Fan, X. Gong, 2005, cond-mat/0506192.

Pressure-induced structural transformation of CdSe nanocrystals studied with molecular dynamics

X. Gong, Deyan Sun, X. Ye, 2008 .

Effects of Al addition on the native defects in hafnia

K. M. Koo, X. Gong, Z. Hou, 2005, cond-mat/0506683.

Magic number 32 and 90 of metal clusters: A shell jellium model study

X. Gong, W. Yin, X. Gu, 2008 .

Chemisorption of hydrogen molecules on carbon nanotubes under high pressure.

X. Gong, G. Chen, Z. Liu, 2001, Physical review letters.

Metallic coverings of calcium on C60

Vijay Kumar, X. Gong, 2001 .

Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI 2 compounds

X. Gong, Shiyou Chen, 2009 .

Giant biquadratic interaction-induced magnetic anisotropy in the iron-based superconductorAxFe2−ySe2

X. Gong, H. Xiang, Shiyou Chen, 2015, 1512.07327.

First-principles study of the magnetic properties of 4d impurities in Cun clusters

Qiang Sun, Guanghou Wang, X. Gong, 1995 .

Pressure-driven confinement of hydrogen molecules between graphene sheets in the regime of van der Waals repulsion

X. Gong, Siu-Pang Chan, M. Ji, 2004 .

Phenomenological band structure model of magnetic coupling in semiconductors

X. Gong, A. Fazzio, G. Dalpian, 2005, cond-mat/0504084.

The structure and stability of clusters on surfaces

X. Gong, Deyan Sun, 1997 .

General theory for the ferroelectric polarization induced by spin-spiral order.

X. Gong, H. Xiang, M. Whangbo, 2011, Physical review letters.

First-principles study on the electronic and optical properties of cubic ABX 3 halide perovskites

X. Gong, H. Xiang, Ji-Hui Yang, 2013 .

Magnetism enhanced layer-like structure of small cobalt clusters

X. Gong, C. Dong, 2008 .

Structural and electronic properties of Al7In (n = 1, 2, 3)

X. Gong, M. Ji, Li Huang, 2006 .

Interplay of Strain and Magnetism in FeSe Monolayers*

X. Gong, H. Xiang, Yun Xie, 2019, Chinese Physics Letters.

External stress enhanced magnetoelectric coupling in multiferroic heterostructures

Yidong Xia, Jingzhou Yin, Zu-liang Liu, 2012 .

First-principles study of adsorption and diffusion on Ge/Si(0 0 1)-(2 · 8) and Ge/Si(1 0 5)-(1 · 2) surfaces

X. Gong, F. Liu, G. Lu, 2007 .

Electronic structure of light impurities in alpha -Fe and V

X. Gong, Z. Zeng, Q. Zheng, 1989 .

Band structure engineering of multinary chalcogenide topological insulators

A. Walsh, X. Gong, J. Chu, 2011, 1104.0353.

Structural diversity and electronic properties of Cu2SnX3 (X = S, Se): A first-principles investigation

A. Walsh, X. Gong, H. Xiang, 2011 .

Magnetic properties and energy-mapping analysis.

Xingao Gong, Myung-Hwan Whangbo, Hyun-Joo Koo, 2013, Dalton transactions.

Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in the B3, B4, and B8 structures

A. Walsh, X. Gong, W. Yin, 2009 .

First-principles study on the effective masses of zinc-blend-derived Cu2Zn−IV−VI4 (IV = Sn, Ge, Si and VI = S, Se)

X. Gong, H. Xiang, Ying-teng Zhai, 2012, 1208.0774.

WO₃ nanoflakes for enhanced photoelectrochemical conversion.

Gengfeng Zheng, X. Gong, Peimei Da, 2014, ACS nano.

Hybrid crystalline sp 2 sp 3 carbon as a high-efficiency solar cell absorber

X. Gong, H. Xiang, Shiyou Chen, 2016 .

Molecular dynamics study on the structural changes of the tilt grain boundary in aluminium

X. Gong, Yi-zhen He, W. Fan, 1999 .

A nanocontainer for the storage of hydrogen

Xingao Gong, X. Ye, Tony Kung Ming Shing, 2007 .

Understanding the Magnetic Puzzles of Double Perovskites A2FeOsO6 (A=Ca, Sr)

X. Gong, H. Xiang, Yusheng Hou, 2014, 1410.4280.

Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth‐Abundant Solar Cell Absorbers

A. Walsh, X. Gong, Shiyou Chen, 2013, Advanced materials.

Single-ion Anisotropy, Dzyaloshinskii-Moriya Interaction and Negative Magnetoresistance of the Spin-1/2 Pyrochlores R2V2O7

X. Gong, H. Xiang, M. Whangbo, 2010, 1010.4606.

Lattice-distortion Induced Magnetic Transition from Low-temperature Antiferromagnetism to High-temperature Ferrimagnetism in Double Perovskites A2FeOsO6 (A = Ca, Sr)

X. Gong, H. Xiang, Y. Hou, 2015, Scientific Reports.

Surface mobility difference between Si and Ge and its effect on growth of SiGe alloy films and islands.

X. Gong, F. Liu, G. Lu, 2006, Physical review letters.

Giant ferroelectric polarization of CaMn7O12 induced by a combined effect of Dzyaloshinskii-Moriya interaction and exchange striction.

X. Gong, X. Gong, H. Xiang, 2012, Physical review letters.

Effective band gap narrowing of anatase TiO2 by strain along a soft crystal direction

X. Gong, Yanfa Yan, W. Yin, 2010 .

Strong Dzyaloshinskii-Moriya interaction and origin of ferroelectricity in Cu2OSeO3.

J. H. Yang, X. Gong, X. Gong, 2012, Physical review letters.

Effective and Noneffective Recombination Center Defects in Cu2ZnSnS4: Significant Difference in Carrier Capture Cross Sections

X. Gong, Shiyou Chen, Zhen‐Kun Yuan, 2019, Chemistry of Materials.

Effect of Al addition on the microstructure and electronic structure of HfO2 film

X. Gong, J. Dai, R. Egerton, 2007 .

Electronic structure and magnetic properties of Ni clusters

Xingao Gong, Hai-Qing Lin, X. Gong, 2001 .

An Optimized Ultraviolet‐A Light Photodetector with Wide‐Range Photoresponse Based on ZnS/ZnO Biaxial Nanobelt

Xingao Gong, Meiyong Liao, Linfeng Hu, 2012, Advanced materials.

Valley and band structure engineering of folded MoS(2) bilayers.

X. Gong, Hengrui Liu, Y. Shen, 2014, Nature nanotechnology.

Oxidation of carbon nanotubes by singlet O2.

X. Gong, Gang Chen, Siu-Pang Chan, 2003, Physical review letters.

Interfacial effects on the spin density wave in FeSe/SrTiO3thin films

Hongjun Xiang, X. Gong, H. Xiang, 2013, 1310.4024.

Unveiling magnetic interactions of ruthenium trichloride via constraining direction of orbital moments: Potential routes to realize a quantum spin liquid

X. Gong, H. Xiang, Y. Hou, 2016, 1612.00761.

Relative stability of missing-row reconstructed (1 1 0) surfaces of noble metals

X. Q. Wang, X. Gong, A. Nduwimana, 2003 .

Electronic localization of quantum-well states in Ag/Au(111) metallic heterostructures

F. Förster, Zhenyu Zhang, X. Gong, 2011 .

Adsorption of a carbon atom on the Ni 38 magic cluster and three low-index nickel surfaces: A comparative first-principles study

Zhenyu Zhang, X. Gong, J. Wells, 2004 .

Simulation of Ni cluster diffusion on Au(1 1 0)-(1 × 2) surface

X. Gong, W. Fan, 2003 .

Incorporation of well-dispersed sub-5-nm graphitic pencil nanodots into ordered mesoporous frameworks.

D. Zhao, Gengfeng Zheng, X. Gong, 2016, Nature chemistry.

Prediction of ( TiO 2 ) x ( Cu 2 O ) y alloys for efficient photoelectrochemical water splitting †

A. Walsh, X. Gong, H. Xiang, 2012 .

Magnetism of 3 d transition metal atom on Au ( 110 )-( 1 × 2 ) and Au ( 111 ) surfaces

X. Gong, W. Fan, 2007 .

Self-stopping effects of lithium penetration into silicon nanowires.

X. Gong, H. Xiang, R. Wu, 2013, Nanoscale.

Giant piezoresistance and its origin in Si(111) nanowires : First-principles calculations

Ruqian Wu, X. Gong, R. Wu, 2007 .

Simultaneous etching and doping of TiO2 nanowire arrays for enhanced photoelectrochemical performance.

Gengfeng Zheng, X. Gong, Ming Xu, 2013, ACS nano.

Branched artificial nanofinger arrays by mesoporous interfacial atomic rearrangement.

D. Zhao, Gengfeng Zheng, X. Gong, 2015, Journal of the American Chemical Society.

Structures and properties of Ni nanowires

X. Gong, X. Gu, X. Ye, 2004 .

Generalized Simulated Annealing Studies on Structures and Properties of Nin (n ) 2-55) Clusters

X. Gong, Y. Xiang, Deyan Sun, 2000 .

Generalized simulated annealing algorithm and its application to the Thomson model

X. Gong, Y. Xiang, Deyan Sun, 1997 .

Intrinsic Features of an Ideal Glass

X. Gong, C. Shang, D. Sun, 2017, 1701.06170.

Monte Carlo Simulation of Surface De-alloying of Au / Ni ( 110 )

X. Gong, 2008 .

Photoelectrochemical Conversion from Graphitic C3N4 Quantum Dot Decorated Semiconductor Nanowires.

Gengfeng Zheng, X. Gong, A. Al-Enizi, 2016, ACS applied materials & interfaces.

Structures of [Ag7(SR)4]- and [Ag7(DMSA)4]-.

X. Gong, H. Xiang, S. Wei, 2010, Journal of the American Chemical Society.

Constructing realistic effective spin Hamiltonians with machine learning approaches

X. Gong, H. Xiang, Feng Lou, 2020, New Journal of Physics.

Structural transitions of non-helical Au nanotubes induced by axial compression

X. Gong, X. Gu, 2007, Journal of physics. Condensed matter : an Institute of Physics journal.

Experimental and theoretical investigation of the electronic and geometrical structures of the Au32 cluster.

Jun Li, Xingao Gong, Jun Yu Li, 2005, Angewandte Chemie.

PASP: Property analysis and simulation package for materials.

Feng Lou, X Y Li, J Y Ji, 2021, The Journal of chemical physics.

Thermal conductivity of graphene nanoribbons

Xingao Gong, Dier Zhang, Zhi‐Xin Guo, 2009 .

LAYER AND SIZE DEPENDENCE OF THERMAL CONDUCTIVITY IN MULTILAYER GRAPHENE NANORIBBONS

Hongjun Xiang, Zhi‐Xin Guo, X. Gong, 2011, 1103.5825.

Ensemble effects on ethylene dehydrogenation on PdAu(001) surfaces investigated with first-principles calculations and nudged-elastic-band simulations

X. Gong, R. Wu, D. Yuan, 2007 .

Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu‐ and Ag‐Based Kesterite Compounds

A. Walsh, X. Gong, I. Repins, 2015 .

Strain effect on the diffusion of interstitial Mn in GaAs

X. Gong, X. Duan, D. Sun, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

The electronic structure of CaCuO2 and SrCuO2

X. Gong, Hsin Lin, Hua Wu, 1999 .

First-principles study of the magnetic interactions in honeycomb Na2IrO3

J. H. Yang, X. Gong, H. Xiang, 2018, Physical Review B.

α-gallium : a metallic molecular crystal

Xingao Gong, Michele Parrinello, G. L. Chiarotti, 1991 .

Quantum-well states in a double-well system: an example of Cu/Co(Ni)/Cu

Y. Z. Wu, X. Gong, Yaoping Xie, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Structural diversity and electronic properties of Cu 2 Sn X 3 ( X = S , Se ) : A first-principles investigation

A. Walsh, X. Gong, H. Xiang, 2011 .

Chemical‐to‐Electricity Carbon: Water Device

X. Gong, Huisheng Peng, E. Sargent, 2018, Advanced materials.

Atomic configurations of Pd atoms in PdAu(111) bimetallic surfaces investigated using the first-principles pseudopotential plane wave approach

X. Gong, R. Wu, D. Yuan, 2007 .

A DENSITY-FUNCTIONAL-THEORY STUDY OF MAGNETIC ANISOTROPIES OF ONE-DIMENSIONAL Ni CHAINS AND MAGNETISM OF 3D TRANSITION METALS ON Au(110)-(1 × 2) SURFACE

X. Gong, W. Fan, 2008 .

Band-structure anomalies of the chalcopyrite semiconductors CuGa X 2 versus AgGa X 2 ( X = S and Se) and their alloys

X. Gong, Shiyou Chen, S. Wei, 2007 .

A first-principles investigation

Aron Walsh, Su-Huai Wei, Joongoo Kang, 2011 .

Topological Dirac States beyond π-Orbitals for Silicene on SiC(0001) Surface.

Zhi‐Xin Guo, X. Gong, Ji Feng, 2017, Nano letters.

Dimensionality-Inhibited Chemical Doping in Two-Dimensional Semiconductors: The Phosphorene and MoS2 from Charge-Correction Method.

X. Gong, B. Yakobson, Yonggang Xu, 2021, Nano letters.

Ordered Semiconducting Nitrogen-Graphene Alloys

Xingao Gong, Su-Huai Wei, Bing Huang, 2011, 1105.3540.

Unexpected large thermal rectification in asymmetric grain boundary of graphene

Hongjun Xiang, X. Gong, H. Xiang, 2011, 1110.3483.

The intriguing thermal conductivity of ice nanotubes

Zhixin Guo, X. Gong, Ying-teng Zhai, 2010, Nanotechnology.

Molecular dynamics studies on the thermal conductivity of single-walled carbon nanotubes

X. Gong, Zhi Guo, 2009 .

Orbital Delocalization and Enhancement of Magnetic Interactions in Perovskite Oxyhydrides

X. Gong, H. Xiang, Kai Liu, 2016, Scientific Reports.

Simple generic method for predicting the effect of strain on surface diffusion

X. Gong, F. Liu, D. Shu, 2001 .

Predicting New TiO2 Phases with Low Band Gaps by a Multiobjective Global Optimization Approach

Xingao Gong, Yue-Yu Zhang, Hongjun Xiang, 2014 .

Anisotropic in-plane thermal conductivity in multilayer silicene

Zhi‐Xin Guo, X. Gong, H. Xiang, 2018, Physics Letters.

Comparative study of single Cu, Ag, Au, and K atoms adsorbed on Si (111)−(7×7)

Y. Kawazoe, X. Gong, C. Chan, 2009 .

A molecular-dynamics study of the anisotropic surface-melting properties of Al(110)

X. Gong, W. Lau, Deyan Sun, 1999 .

Cluster on the fcc(111) surface: structure, stability and diffusion

X. Gong, Deyan Sun, 2000 .

Self-passivation rule and structure of CdTe Σ3 (112) grain boundaries

X. Gong, H. Xiang, Shiyou Chen, 2016, 1605.01187.

Solar-driven photoelectrochemical probing of nanodot/nanowire/cell interface.

D. Zhao, Gengfeng Zheng, X. Gong, 2014, Nano letters.

Sodium Passivation of the Grain Boundaries in CuInSe2 and Cu2ZnSnS4 for High‐Efficiency Solar Cells

X. Gong, H. Xiang, Shiyou Chen, 2017 .

Computational design of carbon nanotube electromechanical pressure sensors

X. Gong, Hong Guo, B. Larade, 2004 .

Carbon nanotube bundles under high pressure: Transformation to low-symmetry structures

X. Gong, W. Yim, Siu-Pang Chan, 2003 .

Ab initio study on structural and electronic properties of BanOm clusters.

X. Gong, G. Chen, Z. Liu, 2004, The Journal of chemical physics.

Structural transition inBanOmclusters

X. Gong, Zhifeng Liu, G. Chen, 2003 .

Stability and Electronic Structure of $Cu_{2} ZnSnS_{4} $ Surfaces: a First-Principles Study

X. Gong, H. Xiang, Bing Huang, 2013 .

A comparative first-principles study of the adsorption of a carbon atom on copper and nickel surfaces

Zhenyu Zhang, X. Gong, J. Wells, 2010 .

Defect-assisted nonradiative recombination in Cu2ZnSnSe4 : A comparative study with Cu2ZnSnS4

X. Gong, Shiyou Chen, Yonggang Xu, 2021 .

First-principles study of interaction of cluster Au32 with CO, H2, and O2.

X. Gong, Yao Wang, 2006, The Journal of chemical physics.

Relativistic effects and the unique low-symmetry structures of gold nanoclusters.

Wei Huang, X. Gong, Leiming Wang, 2008, ACS nano.

Structure and growth modes of (BaO)n (n⩽9) clusters

X. Gong, G. Chen, Zhifeng Liu, 2002 .

The magnetic properties of Fe3 TMB clusters

Qiang Sun, Guanghou Wang, X. Gong, 1996 .

Cluster model studies on the electronic and magnetic properties of LaCo13 and La(FexAl1−x)13 alloys

X. Gong, Jiran Zhao, Q. Zheng, 1994 .

Chen, Gong, and Wei Reply:

X. Gong, Shiyou Chen, S. Wei, 2007 .

Intrinsic Insulating Ferromagnetism in Manganese Oxide Thin Films

X. Gong, H. Xiang, Yusheng Hou, 2014 .

Polaron-enhanced giant strain effect on defect formation: The case of oxygen vacancies in rutile TiO2

X. Gong, Shiyou Chen, Yiyan Zheng, 2019, Physical review B.

Structural properties of silicon clusters: an empirical potential study

X. Gong, Yi-zhen He, Q. Zheng, 1993 .

Instability of an atomic chain arising from lattice misfit

X. Gong, W. Lau, W. Fan, 2002 .

Origin of off-stoichiometry and electrical benignity at the grain boundaries in CuInSe2: A first-principles study

X. Gong, Jihui Yang, G. Zhu, 2020, Journal of Applied Physics.

Rational Design of Two-Dimensional Magnetic Chromium Borides Based on First-Principles Calculation

X. Gong, H. Xiang, Yue-yu Zhang, 2021, Chinese Physics Letters.

Prediction of structural evolution for clusters: The pair potential cases

X. Gong, Deyan Sun, Yan Yang, 2009 .

A density-functional study of small titanium clusters

X. Gong, J. You, S. Wei, 2000 .

Soft and hard shells in metallic nanocrystals

X. Gong, Deyan Sun, Xiao-Qian Wang, 2001 .

Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics.

X. Gong, H. Xiang, Ying-teng Zhai, 2012, Nanoscale.

Gold cluster beyond hollow cage: a double shell structure of Au58.

X G Gong, X. Gong, C D Dong, 2010, The Journal of chemical physics.

Chemisorption of NO2 on carbon nanotubes

X. Gong, W. Yim, Zhifeng Liu, 2003 .

Superatomic orbitals in sixteen-coordinate M@Li16 bonded by metallic bonds.

X. Gong, X. Gu, Yongxin Yao, 2012, Nanoscale.

Interfacial engineering to improve Cu2ZnSnX4 (X = S, Se) solar cell efficiency

X. Gong, H. Gu, J. Yang, 2019, APL Materials.

Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

A. Walsh, X. Gong, Jingbo Li, 2009 .

Exploring Emerging Photovoltaic Materials Beyond Perovskite: The Case of Skutterudite

X. Gong, W. Yin, Yang Huang, 2017 .

Ab initio calculation of hydrostatic absolute deformation potential of semiconductors

X. Gong, Yong-Hua Li, S. Wei, 2006 .

Different melting behavior of lead surfaces

X. Gong, D. Shu, L. Lau, 1998 .

Structural evolution and optoelectronic applications of multilayer silicene

Zhi‐Xin Guo, X. Gong, H. Xiang, 2015, 1510.04164.

Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer.

Alessandro Laio, Erio Tosatti, A. Laio, 2011, Journal of the American Chemical Society.

Structural properties and glass transition in Al n clusters

X. Gong, Deyan Sun, 1998 .

Magnetic property of transition metal-Si atomic line on silicon Σ3 grain boundary: A theoretical study

X. Gong, Y. Li, T. Shi, 2014 .

Electronic structures of magnesium clusters

X. Gong, Yi-zhen He, Q. Zheng, 1993 .

Thermal conductivity of sawtooth-like graphene nanoribbons: A molecular dynamics study

Zhi‐Xin Guo, X. Gong, Juexian Cao, 2012 .

Origin of the Unusually Large Band-Gap Bowing and the Breakdown of the Band-Edge Distribution Rule in the SnxGe1-x Alloys

Xingao Gong, Su-Huai Wei, Wan-Jian Yin, 2008 .

Achieving High Aqueous Energy Storage via Hydrogen‐Generation Passivation

Xingao Gong, Gengfeng Zheng, Gengfeng Zheng, 2016, Advanced materials.

First principles study of adsorption of O2 on Al surface with hybrid functionals.

X. Gong, X. Gong, H. Xiang, 2011, The Journal of chemical physics.

Strain Induced Quantum Effect in Semiconductors

X. Gong, X. Duan, Shiyou Chen, 2012 .

Pressure-induced structural transition of double-walled carbon nanotubes

X. Gong, Deyan Sun, X. Ye, 2005 .

Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth‐Abundant Solar Cell Absorbers

Aron Walsh, Xingao Gong, Su-Huai Wei, 2013, Advances in Materials.

Stacking induced indirect-to-direct bandgap transition in layered group-IV monochalcogenides for ideal optoelectronics

X. Gong, Jihui Yang, 2019, Journal of Materials Chemistry C.

Proton-Induced Dysfunction Mechanism of Cathodes in an Aqueous Lithium Ion Battery

X. Gong, Yongyao Xia, Long Chen, 2013 .

First-Principles Study of H+ Intercalation in Layer-Structured LiCoO2

X. Gong, Yongyao Xia, H. Xiang, 2011 .

Defect states and passivation mechanism at grain boundaries of zinc-blende semiconductors

X. Gong, W. Yin, Hongshun Gu, 2021 .

Interface Structure Prediction from First-Principles

Xin Zhao, Manh Cuong Nguyen, Xingao Gong, 2014 .

Size-dependence of the local magnetic moments in finite systems

X. Gong, Zou Liang-jian, Zheng Qing-qi, 1995 .

Design of a one-way nanovalve based on carbon nanotube junction and C60

X. Gong, D. Sun, H. Y. Chen, 2011 .

Understanding periodically twinned structure in nano-wires

X. Gong, Ying-teng Zhai, 2011 .

Mesoporous Fe2O3-CdS Heterostructures for Real-Time Photoelectrochemical Dynamic Probing of Cu(2+).

Gengfeng Zheng, X. Gong, A. Al-Enizi, 2015, Analytical chemistry.

Decomposition pathways of methanol on the PtAu(111) bimetallic surface: a first-principles study.

X. Gong, R. Wu, D. Yuan, 2008, The Journal of chemical physics.

Effects of Y doping on the structural stability and defect properties of cubic HfO2

X. Gong, Z. Hou, Quan Li, 2008 .

Self-assembled water molecules as a functional valve for a high-pressure nanocontainer.

X. Gong, D. Sun, H. Y. Chen, 2013, Angewandte Chemie.

Energetics and electronic structure of aluminum point defects in HfO2: A first-principles study

X. Gong, Z. Hou, Quan Li, 2009 .

Inverse Design of Materials by Multi-Objective Differential Evolution($IM^2ODE$)

Xingao Gong, Yue-Yu Zhang, Z. L. Li, 2014 .

Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface

X. Gong, H. Xiang, Shiyou Chen, 2015, Scientific Reports.

Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO 3

X. Gong, H. Xiang, Shiyou Chen, 2015 .

Au60-: The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au13.

X. Gong, Lai‐Sheng Wang, X. Zeng, 2019, The journal of physical chemistry letters.

Density functional calculations on atomic and electronic structures of amorphous HfO2/Si(001) interface

Guanhua Chen, X. Gong, Z. Hou, 2009 .

Predicting the spin-lattice order of frustrated systems from first principles

Su-Huai Wei, H. J. Xiang, X. Gong, 2011, 1106.5549.

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 .

Coexistence of Monatomic and Diatomic Molecular Fluid Character in Liquid Gallium

Xingao Gong, Michele Parrinello, G. L. Chiarotti, 1993 .

Relationship Between Structural Fractal and Possible Dynamic Scaling Properties in Protein Folding

X. Gong, L. Zou, Zheng-Gang Zhu, 1996, cond-mat/9606101.

Mesoporous Fe2O3-CdS Heterostructures for Real-Time Photoelectrochemical Dynamic Probing of Cu(2+).

Gengfeng Zheng, X. Gong, A. Al-Enizi, 2015, Analytical chemistry.

Composition- and band-gap-tunable synthesis of wurtzite-derived Cu₂ZnSn(S(1-x)Se(x))₄ nanocrystals: theoretical and experimental insights.

Lin-wang Wang, X. Gong, Fengjia Fan, 2013, ACS nano.

Self-consistently determining structures of charged defects and defect ionization energies in low-dimensional semiconductors

X. Gong, Jihui Yang, G. Zhu, 2020 .

Ab-initio molecular dynamics studies of a Ga13 cluster

X. Gong, R. Han, Q. Zheng, 1995 .

First-principles studies of charged defect states in intrinsic ferromagnetic semiconductors: the case of monolayer CrI3

X. Gong, Yimei Fang, Yonggang Xu, 2023, New Journal of Physics.

Valley and band structure engineering of folded MoS(2) bilayers.

X. Gong, Hengrui Liu, Y. Shen, 2014, Nature nanotechnology.

WO₃ nanoflakes for enhanced photoelectrochemical conversion.

Gengfeng Zheng, X. Gong, Peimei Da, 2014, ACS nano.

Diffusion of vinyl bromide through the crystals of p-But-calix[4]arene.

X. Gong, W. Lau, Liang Zhang, 2008, The journal of physical chemistry. B.

Solar-driven photoelectrochemical probing of nanodot/nanowire/cell interface.

Gengfeng Zheng, X. Gong, A. Elzatahry, 2014, Nano letters (Print).

Thermal conductivity of disordered two-dimensional binary alloys.

Zhi‐Xin Guo, X. Gong, H. Xiang, 2016, Nanoscale.

Structural, Electronic and Defect Properties of Cu2ZnSn(S,Se)4 Alloys

A. Walsh, X. Gong, Shiyou Chen, 2011 .

Crystal structure prediction by combining graph network and Bayesian optimization

X. Gong, W. Yin, Guanjian Cheng, 2021 .

Alloy Stabilized Wurtzite Ground State Structures of Zinc-Blende Semiconducting Compounds

X. Gong, H. Xiang, Shiyou Chen, 2009, 0903.1449.

Ordered ground state wurtzite alloys from zinc-blende parent compounds

X. Gong, H. Xiang, Shiyou Chen, 2009 .

Hybridized kinetic energy functional for orbital-free density functional method

X. Gong, W. Yin, 2009 .

Hypermolecular dynamics simulations of monovacancy diffusion

X. Gong, D. Sun, X. Duan, 2001 .

Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources

A. Walsh, X. Gong, W. Yin, 2009 .

Interatomic potential fitted for lead

X. Gong, Y. Xiang, Deyan Sun, 1999 .

Atomic and electronic shells of Al 77

X. Gong, D. Sun, Xiao-Qian Wang, 2000 .

Thermodynamically Stable Single-Side Hydrogenated Graphene

X. Gong, H. Xiang, M. Whangbo, 2010 .

Strong single-ion anisotropy and anisotropic interactions of magnetic adatoms induced by topological surface states

J. H. Yang, X. Gong, H. Xiang, 2012, 1201.2857.

First-principles studies for CO and O(2) on gold nanocluster.

X. Gong, Yaoping Xie, 2010, The Journal of chemical physics.

Hyper molecular dynamics with a local bias potential

Xingao Gong, John W. Wilkins, X. Gong, 1999 .