Publications

2023

[114] K. Wang, D. Liu, M. Manna, G. Yang, L. Li, X. Zhang, A. Ayitou, and N. Jiang, "Substrate effects in the self-assembling of N,N-diphenylquinodimethyl thioamide on transition metals", J. Phys. Chem. C in press (2023).

[113] L. Li, J. Schultz, S. Mahapatra, X. Liu, X. Zhang, M. Hersam, and N. Jiang, "Atomic-Scale Insights into the Interlayer Characteristics and Oxygen Reactivity of Bilayer Borophene", Angew. Chem., Int. Ed. in press (2023).

[112] H. Guo, X. Zhang, and G. Lu, "Pseudo-heterostructure and condensation of 1D moiré excitons in twisted phosphorene bilayers", Science Adv. in press (2023).

[111] X. Wei, G. Johnson, Y. Ye, M. Cui, S.-W. Yu, Y. Ran, J. Cai, Z. Liu, X. Chen, W. Gao, P. Bean, W. Zhang, Y. Zhao, F. Perras, E. Crumlin, X. Zhang, R. J. Davis, Z. Wu, and S. Zhang, "Surfactants Used in Colloidal Synthesis Modulate Ni Nanoparticle Surface Evolution for Selective CO2 Hydrogenation", J. Am. Chem. Soc. 145, 14298 (2023).

[110] H. Ding and X. Zhang, "Sodium intercalation in nitrogen-doped graphene based anode: A first-principles study", Crystals 13, 1011 (2023).

[109] J. Liu, G. Lu, and X. Zhang, "Exciton dispersion and exciton-phonon interaction in solids by time-dependent density functional theory", J. Chem. Phys. 158, 044116 (2023).

2022

[108] Y. Wan, X. Zhang, G. C. Bazan, T.-Q. Nguyen, and G. Lu, "Polarons in Conjugated Polyelectrolytes: A First-Principles Perspective", Adv. Funct. Mater. in press (2022).

[107] J, Liu, X. Zhang, and G. Lu, "Non-Adiabatic Exciton Dynamics in van der Waals Heterostructures", J. Phys. Chem. Lett. 13, 11760 (2022).

[106] H. Guo, X. Zhang, and G. Lu, "Tuning moiré excitons in Janus heterobilayers for high-temperature Bose-Einstein condensation", Science Adv. 8, eabp9757 (2022).

[105] J, Liu, X. Zhang, and G. Lu, "Auger Processes and Excited State Dynamics in WS2/graphene Heterostructures: A First-Principles Perspective", J. Phys. Chem. Lett. 13, 7371 (2022).

[104] S. Mahapatra, J. F. Schultz, L. Li, X. Zhang, and N. Jiang, "Chemical Characterization of a Three-Dimensional Double-Decker Molecule on Surface via Scanning Tunneling Microscopy Based Tip-Enhanced Raman Spectroscopy", J. Phys. Chem. C 126, 8734 (2022).

[103] L. Li, J. F. Schultz, S. Mahapatra, Z. Lu, X. Zhang, and N. Jiang, "Chemically identifying single adatoms with single-bond sensitivity during oxidation reactions of a polymorphic atomic monolayer", Nature Comm. 13, 1796 (2022).

[102] H. Xiang, J. Zu, H. Jiang, L. Xu, G. Lu, and X. Zhang, "Understanding Quantum Plasmonic Enhancement in Nanorod Dimers from Time-Dependent Orbital Free Density Functional Theory", J. Phys. Chem. C 126, 5046 (2022).

[101] S. Mahapatra, J. F. Schultz, L. Li, X. Zhang, and N. Jiang, "Controlling Localized Plasmons via an Atomistic Approach: Attainment of Site-Selective Activation inside a Single Molecule", J. Am. Chem. Soc. 144, 2051 (2022).

2021

[100] Q. Feng, X. Zhang, and G. Nan, "Unveiling the Nature of Light-Triggered Hole Traps in Lead Halide Perovskites: A Study with Time Dependent Density Functional Theory", J. Phys. Chem. Lett. 12, 12075 (2021).

[99] J. Liu, X. Zhang, and G. Lu, "Unraveling energy and charge transfer in type-II van der Waals heterostructures", Npj Comput. Mater. 7, 191 (2021).

[98] L. Zhang, X. Zhang, and G. Lu, "One-Dimensional Flat Bands and Anisotropic Moiré Excitons in Twisted Tin Sulfide Bilayers", Chem. Mater. 33, 7432 (2021).

[97] L. Li, J. Schultz, S. Mahapatra, X. Liu, C. Shaw, X. Zhang, M. Hersam, and N. Jiang, "Angstrom-scale spectroscopic visualization of interfacial interactions in an organic/borophene vertical heterostructure", J. Am. Chem. Soc. 143, 15624 (2021).

[96] H. Guo, X. Zhang, and G. Lu, "Moiré excitons in defective van der Waals heterostructures", Proc. Natl. Acad. Sci. U.S.A. 118, e2105468118 (2021).

[95] Y. Wan, F. Ramirez, X. Zhang, T.-Q. Nguyen, G. C. Bazan, and G. Lu, "Data Driven Discovery of Conjugated Polyelectrolytes for Optoelectronic and Photocatalytic Applications", Npj Comput. Mater. 7, 69 (2021).

[94] L. Zhang, X. Zhang, and G. Lu, "Predictions of moiré excitons in twisted two-dimensional organic-inorganic halide perovskites", Chem. Sci. 12, 6073 (2021).

[93] Y. Guan, X. Zhang, and G. Nan, "Frenkel Defects Promote Polaronic Exciton Dissociation in Methylammonium Lead Iodide Perovskites", Phys. Chem. Chem. Phys. 23, 6583 (2021).

[92] Y. Gao, J. Liu, X. Zhang, and G. Lu, "Unraveling Structural and Optical Properties of Two-Dimensional MoxW1-xS2 Alloys", J. Phys. Chem. C 125, 774 (2021).

2020

[91] J. Liu, Z. Li, J. Wang, X. Zhang, X. Zhan, and G. Lu, "Charge Separation Boosts Exciton Diffusion in Fused Ring Electron Acceptors", J. Mater. Chem. A 8, 23304 (2020).

[90] L. Zhang, X. Zhang and G. Lu, "Intramolecular Band Alignment and Spin-Orbit Coupling in Two-Dimensional Halide Perovskites", J. Phys. Chem. Lett. 11, 6982 (2020).

[89] H. Guo, X. Zhang, and G. Lu, "Shedding Light on Moiré Excitons: A First-Principles Perspective", Science Adv. 6, eabc5638 (2020).

[88] M. Cui, G. Johnson, Z. Zhang, S. Li, S. Hwang, X. Zhang, and S. Zhang, "AgPd Nanoparticles for the Electrocatalytic CO2 Reduction: Bimetallic Composition-Dependent Ligand and Ensemble Effects", Nanoscale 12, 14068 (2020).

[87] J. Liu, X. Zhang, and G. Lu, "Excitonic Effect Drives Ultrafast Dynamics in Van der Waals Heterostructures", Nano Lett. 20, 4631 (2020).

[86] G. Nan, D. Beljonne, X. Zhang, and C. Quarti, "Organic Cations Protect Methylammonium Lead Iodide Perovskites Against Small Exciton-Polaron Formation", J. Phys. Chem. Lett. 11, 2983 (2020).

[85] L. Zhang, X. Zhang, and G. Lu, "Band Alignment in Two-Dimensional Halide Perovskite Heterostructures: Type I or Type II?", J. Phys. Chem. Lett. 11, 2910 (2020).

[84] W. Ma, X. Zhang, Z. Xu, H. Guo, G. Lu, and S. Men, "Reducing Anomalous Hysteresis in Perovskite Solar Cells by Suppressing Interfacial Ferroelectric Order", ACS Appl. Mater. Interfaces 12, 12275 (2020).

[83] X. Zhang, G. Lu, R. Baer, E. Rabani, and D. Neuhauser, "Linear-response time-dependent density functional theory with stochastic range-separated hybrids", J. Chem. Theory Comput. 16, 1064 (2020).

[82] J. F. Schultz, L. Li, S. Mahapatra, C. Shaw, X. Zhang, and N. Jiang, "Defining Multiple Configurations of Rubrene on a Ag(100) Surface with 5 Angstrom Spatial Resolution via Ultrahigh Vacuum Tip-enhanced Raman Spectroscopy", J. Phys. Chem. C 124, 2420 (2020).

[81] H. Xiang, Z. Wang, L. Xu, X. Zhang, and G. Lu, "Quantum Plasmonics in Nanorods: A Time-Dependent Orbital-Free Density Functional Theory Study with Thousands of Atoms", J. Phys. Chem. C 124, 945 (2020).

2019

[80] G. Nan, X. Zhang, and G. Lu, "Self-Healing of Photocurrent Degradation in Perovskite Solar Cells: The Role of Defect-Trapped Excitons", J. Phys. Chem. Lett. 10, 7774 (2019).

[79] L. Xu, H. Xiang, Z. Chen, and X. Zhang, "In Situ Self-assembly of Ultra-stable Gold Nanoparticles on PVA Nanofibers for Use as Highly Reusable Catalysts", ACS Omega 4, 20094 (2019).

[78] Y. Cao, Y. Tu, P. Zhou, J. Zhang, Y. Deng, B. Kong, X. Zhang, S. Guo, R. Zhu, D. Ma, Y. Yang, and F. Mo, "Zn+-O- dual-spin surface states formation by modification of ZnO nanoparticles with diboron compounds", Langmuir 35, 14173 (2019).

[77] Z. Zhang, Q. Wu, G. Johnson, Y. Ye, X. Li, N. Li, M. Cui, J. Lee, C. Liu, S. Zhao, A. Orlov, C. Murray, X. Zhang, T. Gunnoe, D. Su, and S. Zhang, "A Generalized Synthetic Strategy for Transition Metal Doped Brookite-Phase TiO2 Nanorods", J. Am. Chem. Soc. 141, 16548 (2019).

[76] Y. Cao, P. Zhou, Y. Tu, Z. Liu, B.W. Dong, A. Azad, D. Ma, D. Wang, X. Zhang, Y. Yang, S.D. Jiang, R. Zhu, S. Guo, F. Mo, and W. Ma, "Modification of TiO2 Nanoparticles with Organodiboron Molecules Inducing Stable Surface Ti3+ Complex", iScience 20, 195 (2019).

[75] M. Luo, Z. Zhao, Y. Zhang, Y. Sun, Y. Xing, F. Lv, Y. Yang, X. Zhang, S. Hwang, Y. Qin, J.-Y. Ma, F. Lin, D. Su, G. Lu, and S. Guo, "PdMo Bimetallene for Oxygen Reduction Catalysis", Nature 574, 81 (2019).

[74] W. Li, X. Zhang, and G. Lu, "Unraveling Photoexcitation Dynamics at “Dots-in-a-Perovskite” Heterojunctions from First-Principles", J. Mater. Chem. A 7, 18012 (2019).

[73] Y. Gao, M. Zhang, X. Zhang, and G. Lu, "Lowering Exciton Binding Energy in 2D Halide Perovskites by Lead Vacancies", J. Phys. Chem. Lett. 10, 3820 (2019).

[72] M. Zhang, X. Zhang, H. Lin, and G. Lu, "Radiative recombination of large polarons in halide perovskites", J. Phys: Condens. Matter 31, 165701 (2019).

2018

[71] X. Zhang and G. Lu, "First-order nonadiabatic couplings in extended systems by time-dependent density functional theory", J. Chem. Phys. 149, 244103 (2018).

[70] C. Liu, Z. Ma, M. Cui, Z. Zhang, X. Zhang, D. Su, C. B. Murray, J. X. Wang, and S. Zhang, "Favorable Core/Shell Interface within Co2P/Pt Nanorods for Oxygen Reduction Electrocatalysis", Nano Lett. 18, 7870 (2018).

[69] Y. Sun, X. Zhang, M. Luo, X. Chen, L. Wang, Y. Li, M. Li, Y. Qi, C. Li, N. Xu, G. Lu, P. Gao, and S. Guo. "Ultrathin PtPd-based Nanorings with Abundant Step Atoms Enhance Oxygen Catalysis", Adv. Mater., 30, 1802136 (2018).

[68] X. Zhang, "Large-scale ab initio calculations of Raman scattering spectra within time-dependent density functional perturbation theory", J. Chem. Phys. 148, 244103 (2018).

[67] X. Zhang, "Healing detrimental defects in two-dimensional semiconductors through strain engineering", Semicond. Sci. Technol. 33, 075005 (2018).

[66] L. Huang, X. Zhang, M. Zhang, and G. Lu, "Optically Inactive Defects in Monolayer and Bilayer Phosphorene: A First-Principles Study", Phys. Rev. Materials 2, 054003 (2018).

[65] X. Zhang, and G. Lu, "Coupled Quantum Mechanics/Molecular Mechanics Modeling of Metallic Materials: Theory and Applications", J. Mater. Res. 33, 796 (2018).

[64] G. Nan, X. Zhang, M. Abdi-Jalebi, Z. Andaji-Garmaroudi, S. D. Stranks, G. Lu, and D. Beljonne, "How Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites", Adv. Energy Mater., 8, 1702754 (2018).

[63] M. Luo, Y. Sun, X. Zhang, Y. Qin, M. Li, Y. Li, C. Li, Y. Yang, L. Wang, P. Gao, G. Lu, and S. Guo, "Stable High-Index Faceted Pt Skin on Zigzag-Like PtFe Nanowires Enhances Oxygen Reduction Catalysis", Adv. Mater., 30, 1705515 (2018).

2017

[62] M. Zhang, X. Zhang, L. Huang, H. Lin, and G. Lu, "Charge transport in hybrid halide perovskites", Phys. Rev. B, 96, 195203 (2017).

[61] X. Zhang, H. Xiang, M. Zhang, and G. Lu, "Plasmonic Resonances of Nanoparticles from Large-Scale Quantum Mechanical Simulations", Int. J. Mod. Phys. B, 31, 1740003 (2017).

[60] L. Huang, X. Zhang, M. Zhang, and G. Lu, "Effect of Point Defects on Optical Properties of Graphene Fluoride: A First-Principle Study", J. Phys. Chem. C, 121, 12855 (2017).

[59] M. Zhang, L. Huang, X. Zhang, and G. Lu, "Comment on Linear scaling of the exciton binding energy versus the band gap of two-dimensional materials", Phys. Rev. Lett. 118, 209701 (2017).

[58] P. Wang, X. Zhang, J. Zhang, S. Wan, S. Guo, G. Lu, J. Yao, and X. Huang, "Precise Tuning in PtNi/NiS Interface Nanowires for Synergistic Hydrogen Evolution Catalysis", Nature Comm., 8, 14580 (2017).

[57] K. Jiang, D. Zhao, S. Guo. X. Zhang, X. Zhu, J. Guo, G. Lu, and X. Huang, "Efficient Oxygen Reduction Catalysis by Subnanometer Pt Alloy Nanowires", Science Adv. 3, e1601705 (2017).

[56] Z. Chen, X. Zhang, G. Lu, "Multiscale Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction", J. Phys. Chem. C 121, 1964 (2017).

[55] A. Tehranchi, X. Zhang, G. Lu, and W. A. Curtin, "Hydrogen-Vacancy-Dislocation Interactions in α-Fe", Modeling Simul. Mater. Sci. Eng. 25, 025001 (2017).

2016

[54] L. Bu, N. Zhang, S. Guo, X. Zhang, J. Li, J. Yao, T. Wu, G. Lu, J. Ma, D. Su, and X. Huang, "Biaxially Strained PtPb/Pt Core/Shell Nanoplate Boosts Oxygen Reduction Catalysis", Science, 354, 1410 (2016).

[53] Z. Zhao, Z. Chen, X. Zhang, and G. Lu, "Generalized Surface Coordination Number as an Activity Descriptor for CO2 Reduction on Cu Surfaces", J. Phys. Chem. C, 120, 28125 (2016).

[52] X. Zhang, M. Zhang, and G. Lu, "Charge Stripe Formation in Molecular Ferroelectric Organohalide Perovskites for Efficient Charge Separation", J. Phys. Chem. C, 120, 23969 (2016).

[51] K. Jiang, P. Wang, S. Guo, X. Zhang, X. Shen, X. Zhu, J. Guo, G. Lu, D. Su, and X. Huang, "Ordered PdCu-Based Nanoparticles as Bifunctional Oxygen Reduction and Ethanol Oxidation Electrocatalysts", Angew. Chem., Int. Ed. 55, 9030 (2016).

[50] H. Xiang, M. Zhang, X. Zhang, and G. Lu, "Understanding Quantum Plasmonics from Time Dependent Orbital-Free Density Functional Theory", J. Phys. Chem. C 120, 14330 (2016)

[49] L. Bu, S. Guo, X. Zhang, X. Shen, G. Lu, X. Zhu, J. Yao, J. Guo, D. Su and X. Huang, "Surface Engineering of Hierarchical Platinum-Cobalt Nanowires for Efficient Electrocatalysis", Nature Comm. 7, 11850 (2016).

[48] G. Nan, X. Zhang, and G. Lu, "The lowest-energy charge-transfer state and its role for charge separation in organic photovoltaics", Phys. Chem. Chem. Phys. 18, 17546 (2016).

[47] M. Zhang, H. Xiang, X. Zhang, and G. Lu, "Quantum Electrodynamics and Plasmonic Resonance of Metallic Nanostructures." J. Phys: Condens. Matter 28, 155302 (2016).

2015

[46] X. Fei, X. Zhang, V. Lopez, G. Lu, H. J. Gao, and L. Gao, "Strongly Interacting C60/Ir(111) Interface: Transformation of C60 into Graphene and Influence of Graphene Interlayer", J. Phys. Chem. C 119, 27550 (2015).

[45] G. Jiang, H. Zhu, X. Zhang, B. Shen, L. Wu, S. Zhang, G. Lu, Z. Wu, and S. Sun, "Core/Shell Face-Centered Tetragonal FePd/Pd Nanoparticles as an Efficient Non-Pt Catalyst for the Oxygen Reduction Reaction", ACS Nano 9, 11014 (2015).

[44] L. Bu, J. Ding, S. Guo, X. Zhang, D. Su, X. Zhu, J. Yao, J. Guo, G. Lu, and X. Huang, "A General Method for Multimetallic Platinum Alloy Nanowires as Highly Active and Stable Oxygen Reduction Catalysts", Adv. Mater. 27, 7204 (2015).

[43] Z. Chen, X. Zhang, and G. Lu, "Overpotential for CO2 electroreduction lowered on strained penta-twinned Cu nanowires", Chem. Sci. 6, 6829 (2015).

[42] X. Zhang and G. Lu, "Subspace Formulation of Time-Dependent Density Functional Theory for Large-Scale Calculations", J. Chem. Phys. 143, 064110 (2015).

[41] G. Nan, X. Zhang, and G. Lu, "Do 'Hot' Charge-Transfer Excitons Promote Free Carrier Generation in Organic Photovoltaics?", J. Phys. Chem. C 119, 15028 (2015).

[40] H. Lv, Z. Xi, Z. Chen, S. Guo, Y. Yu, W. Zhu, Q. Li, X. Zhang, M. Pan, G. Lu, S. Mu, and S. Sun, "A New Core/Shell NiAu/Au Nanoparticle Catalyst with Pt-like Activity for Hydrogen Evolution Reaction", J. Am. Chem. Soc. 137, 5859 (2015).

[39] R. Uttamchandani, X. Zhang, S. Shankar, and G. Lu, "Chemical Tuning of Band Alignments for Cu/HfO2 Interfaces", Phys. Status Solidi B 252, 298 (2015).

[38] M. A. Bhatia, X. Zhang, M. Azarnoush, G. Lu, K. N. Solanki, "Effects of oxygen on prismatic faults in alpha-Ti: A combined quantum mechanics/molecular mechanics study", Scripta Mater. 98, 32 (2015).

2014

[37] S. Guo, X. Zhang, W. Zhu, K. He, D. Su, A. Mendoza-Garcia, S. Ho, G. Lu, and S. Sun, "Nanocatalyst Superior to Pt for Oxygen Reduction Reaction: the Case of Core/Shell Ag(Au)/CuPd Nanoparticles", J. Am. Chem. Soc. 136, 15026 (2014).

[36] G. Wu, Z. Li, X. Zhang, and G. Lu, "Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations", J. Phys. Chem. Lett. 5, 2649 (2014).

[35] S. Zhang, X. Zhang, G. Jiang, H. Zhu, S. Guo, D. Su, G. Lu, and S. Sun, "Tuning Nanoparticle Structure and Surface Strain for Catalysis Optimization", J. Am. Chem. Soc. 136, 7734 (2014).

[34] W. Xiao, X. Zhang, W. T. Geng, and G. Lu, "Helium bubble nucleation and growth in α-Fe: insights from first-principles simulations", J. Phys: Condens. Matter 26, 255401 (2014).

[33] Z. Li, X. Zhang, and G. Lu, "Exciton Diffusion in Disordered Small Molecules for Organic Photovoltaics: Insights from First-Principles Simulations", J. Phys: Condens. Matter 26, 185006 (2014).

[32] Z. Li, X. Zhang, C. F. Woellner and G. Lu, "Understanding Molecular Structure Dependence of Exciton Diffusion in Conjugated Small Molecules", Appl. Phys. Lett. 104, 143303 (2014).

[31] H. Xiang, X. Zhang, D. Neuhauser, and G. Lu, "Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations", J. Phys. Chem. Lett. 5, 1163 (2014).

[30] X. Zhang and G. Lu, "Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction", J. Phys. Chem. Lett. 5, 292 (2014).

2013

[29] W. Xiao, X. Zhang, W. T. Geng, and G. Lu, "Atomistic Study of Plastic Deformation in Mg-Al Alloys", Mater. Sci. Eng. A 586, 245 (2013).

[28] Z. Li, X. Zhang, Y. Zhang, C. F. Woellner, M. Kuik, J. Liu, T. Q. Nguyen, and G. Lu, "Hole Transport in Diketopyrrolopyrrole (DPP) Small Molecules: A Joint Theoretical and Experimental Study", J. Phys. Chem. C 117, 6730 (2013).

[27] X. Zhang, G. Lu, and W.A. Curtin, "Multiscale quantum/atomistic coupling using constrained density functional theory ", Phys. Rev. B 87, 054113 (2013).

[26] X. Zhang and G. Lu, "How Cr changes dislocation core structure of alpha-Fe: the role of magnetism", J. Phys: Condens. Matter 25, 085403 (2013).

2012

[25] Z. Li, X. Zhang, and G. Lu, "Dipole-assisted Charge Separation in Organic-inorganic Hybrid Photovoltaic Heterojunctions: Insight from First-principles Simulations", J. Phys. Chem. C 116, 9845 (2012).

[24] X. Zhang, Z. Li, and G. Lu, "A non-self-consistent range-separated time dependent density functional approach for large-scale simulations", J. Phys: Condens. Matter 24, 205801 (2012).

[23] X. Zhang, Y. Zhao, and G. Lu, "Recent development in quantum mechanics/molecular mechanics modeling for metals", Int. J. Multiscale Comput. Eng. 10, 65 (2012).

[22] Z. Li, X. Zhang, G. Lu, and T. Q. Nguyen, "First-Principles Study of Electron Mobility in Cationic and Anionic Conjugated Polyelectrolytes", J. Phys. Chem. C 116, 1205 (2012).

2011

[21] X. Zhang, Z. Li, and G. Lu, "First-principles simulations of exciton diffusion in organic semiconductors", Phys. Rev. B 84, 235208 (2011).

[20] Z. Li, X. Zhang, and G. Lu, "A Fortran program for calculating electron or hole mobility in disordered semiconductors from first-principles", Comput. Phys. Commun. 182, 2632 (2011).

[19] D. Neuhauser, S. Pistinner, A. Coomar, X. Zhang, and G. Lu, "Dynamic kinetic energy potential for orbital-free density functional theory", J. Chem. Phys. 134, 144101 (2011).

[18] Z. Li, X. Zhang, and G. Lu, "Electron structure and dynamics at poly(3-hexylthiophene) /fullerene photovoltaic heterojunctions", Appl. Phys. Lett. 98, 083303 (2011).

2010

[17] Z. Li, X. Zhang, and G. Lu, "The effects of surface terminations and defects on the electron transfer dynamics in dye-sensitized TiO2 solar cells", J. Phys. Chem. B 114, 17077 (2010).

[16] X. Zhang, Z. Li, and G. Lu, "First-principles determination of charge carrier mobility in disordered semiconducting polymers", Phys. Rev. B 82, 205210 (2010).

[15] X. Zhang, Q. Peng, and G. Lu, "Self-consistent embedding quantum mechanics/ molecular mechanics method with applications to metals", Phys. Rev. B 82, 134120 (2010).

[14] Q. Peng, X. Zhang, C. Huang, E.A. Carter, and G. Lu, "Quantum Mechanical Study of Solid Solution Effects on Dislocation Nucleation During Nanoindentation", Modeling Simul. Mater. Sci. Eng.18, 075003 (2010).

[13] X. Zhang, and G. Lu, "Fast Pipe Diffusion Along Dislocation Stacking Fault Ribbon", Phys. Rev. B 82, 012101 (2010).

[12] Q. Peng, X. Zhang, G. Lu, "Structure, mechanical and thermodynamic stability of vacancy clusters in Cu", Modeling Simul. Mater. Sci. Eng. 18, 055009 (2010).

[11] Q. Peng, X. Zhang, G. Lu, "Quantum mechanical simulations of nano-indentation of Al thin film", Comp. Mater. Sci. 47, 769 (2010).

2006 - 2009

[10] X. Zhang, and C.Y. Wang, "First-principles study of vacancy formation and migration in clean and Re-doped Ni3Al", Acta Mater. 57, 224 (2009).

[9] X. Zhang, C.Y. Wang, and G. Lu, "Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations", Phys. Rev. B 78, 235119 (2008).

[8] X. Zhang, and C.Y. Wang, "Application of a hybrid quantum mechanics and empirical    molecular dynamics multiscale method to carbon nanotubes", Eur. Phys. J. B 65, 515 (2008).

[7] Q. Peng, X. Zhang, L. Hung, E.A. Carter, and G. Lu, "Quantum simulation of materials at micron scales and beyond", Phys. Rev. B 78, 054118 (2008).

[6] Z. Li, C.Y. Wang, X. Zhang, S.H. Ke, and W.T. Yang, "Transport properties of an armchair carbon nanotube with a double vacancy under stretching", J. Phys: Condens. Matter 20, 345225 (2008).

[5] Z. Li, C.Y. Wang, X. Zhang, S.H. Ke, and W.T. Yang, "First-principles study for transport properties of armchair carbon nanotubes with a double vacancy under strain", J. Appl. Phys. 103, 113714 (2008).

[4] X. Zhang, and G. Lu, "Electronic origin of void formation in fcc metals", Phys. Rev. B 77, 174102 (2008).

[3] X. Zhang, and G. Lu, "Quantum mechanics/molecular mechanics methodology for metals based on orbital-free density functional theory", Phys. Rev. B 76, 245111 (2007).

[2] X. Zhang, and C.Y. Wang, "The effects of a stress field and chemical diffusion on electronic behaviour in InAs/GaAs quantum dots", J. Phys. D 39, 4311 (2006).

[1] C.Y. Wang, and X. Zhang, "Multiscale modeling and related hybrid approaches", Curr. Opin. in Solid State Mat. Sci. 10, 2 (2006).