Fullerene C60/Cr(001) reconstructed spinterface: subsurface Cr dominates C60 multi-orbitals’ spin-splitting and large induced magnetic moment in C60;  Y Shao, R Pang, H Pan*, XQ Shi*, arXiv:1610.08247

Giant magnetic anisotropy of heavy p-elements on high-symmetry substrates: a new paradigm for supported nanostructures; R Pang, B Deng, XQ Shi*; arXiv:1612.08679

Electronic, Magnetic and Catalytic Properties of Thermodynamically Stable Two-Dimensional Transition Metal Phosphides; Yangfan Shao, Xingqiang Shi*, Hui Pan*; Chem. Mater. 29, 8892 (2017).

N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional properties; Yangfan Shao, Fang Zhang, Xingqiang Shi*, Hui Pan*; Phys Chem Chem Phys 19, 28710 (2017).

Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus; PL Gong, B Deng, LF Huang, L Hu, WC Wang, DY Liu, XQ Shi*, Z Zeng, LJ Zou;  J. Phys. Chem. C 121 (38), 20931–20936 (2017)

A new insight for ohmic contacts to MoS2: by tuning MoS2 affinity energies but not metal work-functions; Q Wang, B Deng, X Shi*; Phys Chem Chem Phys 19, 26151-26157 (2017)

Mechanically-Controlled Reversible Spin Crossover of Single Fe-porphyrin Molecules; G Kuang, Q Zhang, T Lin, R Pang, X Shi, H Xu, N Lin; ACS Nano ACS Nano 11, 6295 (2017)

Single-Molecule Investigations of Conformation Adaptation of Porphyrins on Surfaces; Q Zhang, X Zheng, G Kuang, W Wang, L Zhu, R Pang, XQ Shi, X Shang, N Lin; J. Phys. Chem. Lett. 8, 1241-1247 (2017)

Observation and Analysis of Ordered and Disordered Structures on the ZnO (0001) Polar Surface; H Xu, L Dong, XQ Shi, Y Liu, MA Van Hove, N Lin, SY Tong; J. Phys. Chem. C 120, 26915-26921 (2016)

Manipulating Magnetism at Organic/Ferromagnetic Interfaces by Molecule-Induced Surface Reconstruction; Rui Pang, Xingqiang Shi*, Michel A. Van Hove; J. Am. Chem. Soc. 138, 4029−4035 (2016)

Switching Molecular Kondo Effect via Supramolecular Interaction; Qiushi Zhang, Guowen Kuang, Rui Pang, Xingqiang Shi, Nian Lin; ACS Nano 9, 12521–12528 (2015)

Lithium Intercalation in Graphene/MoS2 Composites: First-Principles Insights; Xiji Shao, Kedong Wang, Rui Pang, and Xingqiang Shi*;  J. Phys. Chem. C, 119, 25860−25867 (2015)

Stability of Two-Dimensional Iron-Carbides Suspended across Graphene Pores: First-principles Particle Swarm Optimization; Yangfan Shao, Rui Pang, and Xingqiang Shi*; J. Phys. Chem. C, 119, 22954−22960 (2015).

Molecular Precursors-Induced SurfaceReconstruction at Graphene/Pt(111) Interfaces; Qian Wang, Rui Pang, and Xingqiang Shi*; J. Phys. Chem. C, 119, 22526−22533 (2015).

Engineering Magnetic Hybridization at Organic−Ferromagnetic Interfaces by C60 Adsorption Induced Fe(001) Surface Reconstruction; Zhen-Hua Yang, Rui Pang, and Xing-Qiang Shi*;  J. Phys. Chem. C 119, 10532−10537 (2015)

Intramolecularly-resolved Kondo resonance of high-spin Fe(II)-porphyrin adsorbed on Au(111), W. Wang, R. Pang, G. Kuang, X. Shi, X. Shang, P. N. Liu, N. Lin; Phys. Rev. B 91, 045440 (2015)

Electron transport enhanced by electrode surface reconstruction: A case study of C60-based molecular junctions; Q. Wu, X. Zheng, X. Q. Shi*, J. Lan, H. Hao and Z. Zeng*; RSC Adv. 4, 44718 (2014)

Stabilizing forces acting on ZnO polar surfaces: STM, LEED, and DFT, H Xu, L Dong, XQ Shi, MA Van Hove, WK Ho, N Lin, HS Wu, SY Tong; Phys. Rev. B 89, 235403 (2014)

New insight into the spin-conserving excitation of the negatively charged nitrogen-vacancy center in diamond; Bei Deng, R. Q. Zhang, X. Q. Shi; Sci. Rep. 4, 5144 (2014)

Cooperative modulation of electronic structures of aromatic molecules coupled to multiple metal contacts, Weihua Wang†, Xingqiang Shi†,Shiyong Wang, Jun Liu, M. A. Van Hove, Pei Nian Liu, Rui-Qin Zhang, Nian Lin; Phys. Rev. Lett. 110, 046802(2013).  † equal contribution

Interactions between Organics and Metal Surfaces in the Intermediate Regime between Physisorption and Chemisorption, Xing-Qiang Shi, Yu Li, Michel A. Van Hove, Rui-Qin Zhang;J. Phys. Chem. C116, 23603−23607 (2012).

Survey of Structural and Electronic Properties of C60 on Close-Packed Metal Surfaces; Xing-Qiang Shi, Michel A. Van Hove, Rui-Qin Zhang; J. Mater. Sci. 47, 7341–7355 (2012) [Review Article, free access]

Adsorbate-induced reconstruction by C60 on close-packed metal surfaces: mechanism for different types of reconstruction;Xing-Qiang Shi, Michel A. Van Hove, Rui-Qin Zhang; Phys. Rev. B 85, 075421 (2012)

Substrate Mediated Stabilization of MethylPhosphonic Acid on ZnO Non-Polar Surfaces; X.Q. Shi, H. Xu, M. A. Van Hove, N. H. Moreira, A. L. Rosa, Th. Frauenheim; Surf. Sci. 606, 289–292 (2012).

Detailed Low-Energy Electron Diffraction Analysis of the (4×4) Surface Structure of C60 on Cu(111): Seven-Atom-Vacancy Reconstruction; GengXu, Xing-Qiang Shi, R.Q. Zhang, W.W. Pai, H. T. Jeng, and M.A. Van Hove, Phys. Rev. B 86, 075419 (2012).

C60 on the Pt(111) Surface: Structural Tuning of Electronic Properties; X.Q. Shi, A.B. Pang, K.L. Man, R.Q. Zhang, C. Minot, M.S. Altman and M.A. Van Hove; Phys. Rev. B 84, 235406 (2011)

Single-molecule resolution of an organometallic intermediate in a surface-supported Ullmann coupling reaction; Weihua Wang, Xingqiang Shi, Shiyong Wang, Michel A. Van Hove, and Nian Lin; J. Am. Chem. Soc. 133 (34), 13264–13267 (2011) [Cover Story]

Thermally activated transformation of the adsorption configurations of a complex molecule on a Cu(111) surface; X.Q. Shi, W.H. Wang, S.Y. Wang, N. Lin and M.A. Van Hove; Catalysis Today177, 50–54 (2011)

Complex Molecules on a Flat Metal Surface: Large Distortions Induced by Chemisorption Can Make Physisorption Energetically More Favorable; Xingqiang Shi, Rui Qin Zhang, Christian Minot, Klaus Hermann, Michel A. Van Hove, Weihua Wang, and Nian Lin; J. Phys. Chem. Lett. 1, 2974 (2010).

Manipulating localized molecular orbitals by single-atom contacts; Weihua Wang, Xingqiang Shi, Chensheng Lin, R.Q. Zhang, Christian Minot, Michel A. Van Hove, Yuning Hong, Ben Zhong Tang, Nian Lin; Phys. Rev. Lett. 105, 126801 (2010).

Inspecting Cu-Coordination-Induced Perturbation of Molecular Ligand Orbitals in Supramolecular Assemblies at a Sub-molecular Resolution,W. Wang, Y. Hong, X. Shi, B. Z. Tang, C. Minot, M. Van Hove, N. Lin, J. Phys. Chem. Lett. 1, 2295 (2010).

Electron Stimulation of Internal Torsion of a Surface-Mounted Molecular Rotor; Weihua Wang, Xingqiang Shi, Mochen Jin, Christian Minot, Michel A. Van Hove, Jean-Paul Collin, and Nian Lin; ACS Nano 4, 4929–4935 (2010)

Structural Analysis and Electronic Properties of Negatively Charged TCNQ: 2D Networks of (TCNQ)2Mn Assembled on Cu(100); X. Q. Shi, Chensheng Lin, C. Minot, Tzu-Chun Tseng, Steven L. Tait, Nian Lin, R. Q. Zhang, Klaus Kern, J. I. Cerdá, and M. A. Van Hove; J. Phys. Chem. C 114, 17197–17204 (2010).

Optimal Electron Doping of a C60 Monolayer on Cu(111) via Interface Reconstruction; Woei Wu Pai, H. T. Jeng, C.-M. Cheng, C.-H. Lin, Xudong Xiao, Aidi Zhao, Xieqiu Zhang, GengXu, X. Q. Shi, M. A. Van Hove, C.-S. Hsue, and K.-D. Tsuei; Phys. Rev. Lett. 104, 036103 (2010).

Two-dimensional metal-organic coordination networks of Mn-7,7,8,8-tetracyanoquino- dimethane assembled on Cu(100): Structural, electronic, and magnetic properties; Tzu-Chun Tseng, Chensheng Lin, Xingqiang Shi, Steven L. Tait, Xiong Liu, Ulrich Starke, Nian Lin, Ruiqin Zhang, Christian Minot, M. A. Van Hove, Jorge I. Cerdá, and Klaus Kern; Phys. Rev. B 80, 155458 (2009)

Significant negative differential resistance predicted in scanning tunneling spectroscopy for a C-60 monolayer on a metal surface; X.Q. Shi, W.W. Pai, X.D. Xiao, J.I. Cerdá, R.Q. Zhang, C. Minot, and M.A. Van Hove; Phys. Rev. B 80, 075403 (2009).

Electron transport in self-assembled monolayers of thiolalkane: Symmetric I-V curves and Fano resonance; Shi XQ, Dai ZX, Zeng Z. Phys. Rev. B 76, 235412 (2007)

Spin-polarized transport in carbon nanowires inside semiconducting carbon nanotubes; Shi XQ, Dai ZX, Zhong GH, et al.J. Phys. Chem. C 111, 10130 (2007)

Ab initio investigations of the transport properties of a Ge-7 cluster; Dai ZX, Shi XQ, Zheng XH, et al. Phys. Rev. B 75, 155402 (2007)

Conductance oscillation and quantization in monatomic Al wires; Xu Y, Shi XQ, Zeng Z, et al.J. Phys.: Cond. Matt. 19, 056010 (2007)

Ab initio electron transport study of carbon and boron-nitrogen nanowires; Shi XQ, Dai ZX, Zheng XH, et al. J. Phys. Chem. B 110, 16902 (2006)

Transport properties of the Au-32 cluster with fullerene symmetry; Zheng XH, Shi XQ, Dai ZX, et al. Phys. Rev. B 74, 085418 (2006)

Effect of gating on the transport properties of a Si-4 cluster; Dai ZX, Shi XQ, Zheng XH, et al. Phys. Rev. B 73, 045411 (2006)

Changes of coupling between the electrodes and the molecule under external bias bring negative differential resistance;Shi XQ, Zheng XH, Dai ZX, et al.J. Phys. Chem. B 109, 3334 (2005)

Effects of contact geometry on transport properties of a Si-4 cluster; Dai ZX, Zheng XH, Shi XQ, et al. Phys. Rev. B 72, 205408 (2005)