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[90]  Origin of high intrinsic electrical conductivity in layered material TiS2, Submitted, (2018).

[89]  Simulation of emission from solid-density Al plasma created by X-ray free-electron laser, submitted (2018).

[88]  J. Zhang, M. Deng, Y. Yan, T. Xiao, W. Ren, and P. Zhang, Tunable type-II BiVO4/g-C3N4 nano-heterostructures for photocatalysis applications, Phys. Rev. Appl., in press (2019).

[87]  Y. Zhang, W. Xia, Y. Wu, and P. Zhang, Prediction of MXene based 2D tunable band gap semiconductors: GW quasiparticle calculations, Nanoscale, 11, 3993 (2019).

[86]  J. Cho, A. Sheng, N. Suwandaratne, L. Wangoh J.L. Andrews, P. Zhang, L. F. J. Piper, D. F. Watson, and S. Banerjee, The Middle Road Less Taken: Electronic-Structure-Inspired Design of Hybrid Photocatalytic Platforms for Solar Fuel Generation, Accounts of Chemical Research, in press (2019).

[85]  Y. Zhang, Z. Zhou, J. Lan, and P. Zhang, Prediction of Ti3C2O2 MXene as an Effective Capturer of Formaldehyde, Applied Surface Science 469, 770 (2019).

[84]  Y. Wu, W. Xia, W. Gao, F. Jia, P. Zhang, and W. Ren, Quasiparticle electronic structure of honeycomb C3N: from monolayer to bulk, 2D Materials 6, 015018 (2019).

[83]  J. L. Andrews, J. Cho, L. Wangoh, N. Suwandaratne, A. Sheng, S. Chauhan, K. Nieto, A. Mohr, K. J. Kadassery, M. R. Popeil, P. K. Thakur, M. Sfeir, D. C. Lacy, T.-L. Lee, P. Zhang, D. F. Watson, L. F. J. Piper, and S. Banerjee, Hole Extraction by Design in Photocatalytic Architectures Interfacing CdSe Quantum Dots with Topochemically Stabilized Tin Vanadium Oxide, JACS 140, 17163 (2018).

[82]  C. Li, P. Zhang, J. Wang, G. Zhou, and J. Boscoboinik, Tuning the Deoxygenation of Bulk-Dissolved Oxygen in Copper, J. Phys. Chem. C 122, 8254 (2018).

[81]  W. Gao, W. Xia, Y. Wu, W. Ren, X. Gao, and P. Zhang, Quasiparticle Band Structures of CuCl, CuBr, AgCl, and AgBr: The extreme case, Phys. Rev. B 98, 045108 (2018).

[80]  Y. Zhang, Z. Zhou, J. Lan, C. Ge, Z. Chai, P. Zhang, and W. Shi, Theoretical Insight into the Uranyl Adsorption Behavior on Vanadium Carbide MXene, Appl. Surf. Sci. 426, 572 (2017).

[79]  Y. Wu, W. Xia, W. Gao, W. Ren, and P. Zhang, Engineering the near-edge electronic states of layered structure SnSe through strains, Phys. Rev. Appl. 8, 034007 (2017). (Editors' Suggestion)

[78]  Y. Lu, T. Sun, Ping Zhang, P. Zhang, D.-B. Zhang, and R. M. Wentzcovitch, Premelting hcp to bcc Transition in Beryllium, Phys. Rev. Lett. 118, 145702 (2017).

[77]  H. He, H. Gao, W. Wu, S. Cao, J. Hong, D. Yu, G. Deng, Y. Gao, P. Zhang, H. Luo, and W. Ren, Phonon instability and pressure-induced isostructural semiconductor-semimetal transition of monoclinic VO2, Phys. Rev. B 94, 205127 (2016).

[76]  W. Gao, W. Xia, X. Gao, and P. Zhang, Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions, Scientific Reports 6, 36849 (2016).

[75]  X. Gao, L. Chen, R. Valencia, W. Xia, W. Gao, X. Han, J. Li, and P. Zhang, Ab initio study of thermodynamically consistent equation of state of warm dense aluminum plasma, Phys. Plasmas 23, 092710 (2016). (Finally published!! 3 years of work.)

[74]  Y. Yan, G. Zhang, C. Wang, C. Peng, P. Zhang, Y. Wang, W. Ren, Optimizing Dopant and Carrier Concentrations of Ca5Al2Sb6 for High Thermoelectric Efficiency, Scientific Reports 6, 29550 (2016).

[73]  R. Zhang, T. A. Abtew, N. Quackenbush, L. Wangoh, M. Huie, A. Brady, D. Bock, H. Efstathiadis, M. Whittingham, A. Marschilok, K. Takeuchi, E. Takeuchi, P. Zhang, and L. Piper, Electrode Reaction Mechanism of Ag2VO2PO4 Cathode, Chem. Mater. 28, 3428 (2016).

[72]  Y. Zhang, Y. Wang, J. Zhang, L. Xi, P. Zhang, and W. Zhang Pinning down high-performance Cu-chalcogenides as thin-film solar cell absorbers: A successive screening approach, J. Chem. Phys. 144, 194706 (2016).

[71]  S. Singh, T. A. Abtew, G. Horrocks, P. M. Marley, A. A. Stabile, S. Banerjee, P. Zhang, and G. Sambandamurthy, Selective electrochemical reactivity of rutile VO2 towards the suppression of metal-insulator transition , Phys. Rev. B 93, 125132 (2016).

[70]  W. Gao, T. Cai, T. A. Abtew, Y. Y. Sun, S. B. Zhang, and P. Zhang, On the applicability of hybrid functionals for predicting fundamental properties of metals, Solid State Communications 234-235, 10 (2016).

[69]  W. Gao, X. Gao, T. A. Abtew, Y.-Y Sun, S.B. Zhang, and P. Zhang, Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects, Phys. Rev. B 93, 085202 (2016).

[68]  Y. Liang, Z. Wu, X. Yuan, W. Zhang and P. Zhang, Discovery of Elusive Structures of Multifunctional Transition-Metal Borides, Nanoscale 8, 1055 (2016).

[67]  Y.-Y. Sun, J. Shi, J. Lian, W. Gao, M. L. Agiorgousis, P. Zhang, and S. Zhang, Discovering Lead-Free Perovskite Solar Materials with Split-Anion Approach, Nanoscale 8, 6284 (2016).

[66]  Y. Zhang, L. Xi, Y. Wang, J. Zhang, P. Zhang, and W. Zhang, Electronic properties of energy harvesting Cu-chalcogenides: pd hybridization and d-electron localization, Computational Materials Science 108, 239 (2015).

[65]  Y. Wang, Y. Zhang, P. Zhang and W. Zhang, High intrinsic carrier mobility and photon absorption in perovskite CH3NH3PbI3, Phys. Chem. Chem. Phys. 17, 11516 (2015).

[64]  G. Wang, M. Zhang, S. Liu, X. Xie, G. Ding, Y. Wang, P. Chu, H. Gao, W. Ren, Q. Yuan, P. Zhang, X. Wang, Z. Di, Synthesis of Layer-tunable Graphene: A Combined Kinetic Implantation and Thermal Ejection Approach, Advanced Functional Materials, DOI: 10.1002/adfm.201500981 (2015).

[63]  P. M. Marley, T. A. Abtew, K. E. Farley, G. A. Horrocks, R. V. Dennis, P. Zhang, and S. Banerjee, Emptying and Filling A Tunnel Bronze, Chemical Science, DOI: 10.1039/c4sc03748k (2015).

[62]  Y. Sun, M. Agiorgousis, P. Zhang, and S. Zhang, Chalcogenide Perovskites for Photovoltaics, Nano Lett. 15, 581 (2015).

[61]  J. Zhang, J. Cao , X. Chen, J. Ding, P. Zhang, and W. Ren, Diamond Nanowires with Nitrogen-Vacancy under a Transverse Electric Field, Phys. Rev. B 91, 045417 (2015).

[60]  Y. Liang, X. Yuan, Y. Gao, W. Zhang, and P. Zhang, Phonon assisted cross-over from nonmagnetic Peierls insulator to magnetic Stoner metal, Phys. Rev. Lett. 113, 176401 (2014).

[59]  Y. Y. Sun, T. A. Abtew, P. Zhang, and S. B. Zhang, Anisotropic Polaron Localization and Spontaneous Symmetry Breaking: Comparison of Cation-Site Acceptors in GaN and ZnO , Phys. Rev. B 90, 165301 (2014).

[58]  T. A. Abtew, W. Gao, X. Gao, Y. Y. Sun, S. B. Zhang, and P. Zhang, Theory of Oxygen-Boron Vacancy Defect in Cubic Boron Nitride: A Diamond NV- Isoelectronic Center, Phys. Rev. Lett. 113, 136401 (2014).

[57]  P. Marley, S. Singh, T. A. Abtew, C. Jaye, D. A. Fischer, P. Zhang, G. Sambandamurthy, S. Banerjee, Electronic Phase Transitions of δ-AgxV2O5 Nanowires: The Interplay between Geometric and Electronic Structure, J. Phys. Chem. C 118, 21235 (2014).

[56]  Y. Zhang, Y. Wang, L. Xi, R. Qui, X. Shi, P. Zhang, and W. Zhang, Electronic structure of antifluorite Cu2X (X = S, Se, Te) within the modified Becke-Johnson potential plus an on-site Coulomb U, J. Chem. Phys. 140 , 074702 (2014).

[55]  Y. Zhang, J. Zhang, W. Gao, T. A. Abtew, Y. Wang, P. Zhang, and W. Zhang, Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U, J. Chem. Phys. 139 , 184706 (2013).

[54]  X. Yuan, W. Zhang, and P. Zhang, Hole-lattice Coupling and Photo-induced Insulator-metal Transition in VO2, Phys. Rev. B 88, 035119 (2013).

[53]  J. Bang, Y. Y. Sun, T. A. Abtew, P. Zhang, and S. B. Zhang, Difficulty in predicting shallow defects with hybrid functionals: Implication of the long-range exchange interaction Phys. Rev. B 88, 035134 (2013).

[52]  T. A. Abtew, B.-C. Shih, S. Banerjee, and P. Zhang, Graphene-ferromagnet: hybridization, magnetization and charge transfer, Nanoscale 5, 1902 (2013).

[51]  X. Yuan, Y. Zhang, T. A. Abtew, P. Zhang, and W. Zhang, VO2: orbital competition, magnetism, and phase stability, Phys. Rev. B 86, 235103 (2012).

[50]  B.-C. Shih, T. A. Abtew, X. Yuan, W. Zhang, and P. Zhang, Screened Coulomb interactions of localized electrons in transition metals and transition-metal oxides, Phys. Rev. B 86, 165124 (2012).

[49]  P. M. Marley, A. A. Stabile, C. P. Kwan, S. Singh, P. Zhang, G. Sambandamurthy, and S. Banerjee, Charge disproportionation and voltage-induced metal-insulator transitions evidenced in &beta -PbxV2O5 nanowires, Adv. Funct. Mater. 23, 153 (2013). DOI: 10.1002/adfm.201201513

[48]  G. Long, B. Barman, S. Delikanli, Y. T. Tsai, P. Zhang, A. Petrou, and H. Zeng, Carrier-Dopant Exchange Interactions in Mn-doped PbS Colloidal Quantum Dots, Appl. Phys. Lett., 101, 062410 (2012).

[47]  Y. Zhang, X. Sun, P. Zhang, X. Xuan, F. Huang, and W. Zhang, Structural Properties and Quasiparticle Band Structure of Cu-based Quaternary Semiconductors for Photovoltaic Applications, J. Appl. Phys. 111, 063709 (2012).

[46]  B.-C. Shih, Y. Zhang, W. Zhang, and P. Zhang, Screened Coulomb Interaction of Localized Electrons in Solids from First-principles, Phys. Rev. B 85, 045132 (2012).

[45]  T. A. Abtew, Y.Y. Sun, B.-C. Shih, P. Dev, S.B. Zhang, and P. Zhang, Dynamic Jahn-Teller Effects in the NV- Center in Diamond, Phys. Rev. Lett. 107, 146403 (2011).

[44]  T. A. Abtew and P. Zhang, Charging assisted Hydrogen Release Mechanism in Layered Boron Hydride, Phys. Rev. B 84, 094303 (2011).

[43]  C. Patridge, C. Jaye, T. A. Abtew, B. Ravel, D. A. Fisher. A. C. Marschilok, P. Zhang, K. J. Takeuchi, E. Takeuchi, and S. Banerjee , An X-ray Absorption Spectroscopy Study of the Cathodic Discharge of Ag2VO2PO4: Geometric and Electronic Structure Characterization of Intermediate Phases and Mechanistic Insights, J. Phys. Chem. C 115, 14437 (2011).

[42]  Y. Zhang, X. Yuan, X. Sun, B-C. Shih, P. Zhang, and W. Zhang, Comparative Study of Structural and Electronic Properties of Cu-based Multinary Semiconductors, Phys. Rev. B 84, 075127 (2011).

[41]  X. Wang, R. Yang, Y. Zhang, P. Zhang, and Y. Xue, Rare-earth Chalcogenide Ce3Te4 as High Efficiency High Temperature Thermoelectric Material, Appl. Phys. Lett. 98, 222110 (2011).

[40]  T. A. Abtew, B.-C. Shih, P. Dev, V. H. Crespi, and P. Zhang, Prediction of a Multi-center Bonded Solid Boron Hydride for Hydrogen Storage, Phys. Rev. B 83, 094108 (2011).

[39]  P. Dev, H. Zeng, and P. Zhang, Defect Induced Magnetism in Nitride and Oxide Nanowires: Surface Effects and Quantum Confinement, Phys. Rev. B 82, 165319 (2010).

[38]  B. Shih, Y. Xue, M. L. Cohen, S. G. Louie, and P. Zhang, Quasiparticle Band Gap of ZnO: High Accuracy from Conventional GW Approach, Phys. Rev. Lett. 105, 146401 (2010).

[37]  P. Dev and P. Zhang, Unconventional Magnetism in Semiconductors: Role of Localized Acceptor States, Phys. Rev. B 81, 085207 (2010).

[36]  R. E. Tallman, G. Lindberg, B. Shih, P. Zhang, B. A. Weinstein, R. Lauck, and M. Cardona, Anomalous pressure behavior of ZnSe Raman spectrum, High Pressure Research 29, 476 (2009).

[35]  Y. Xue, Y. Zhang, and P. Zhang, Theory of the Color Change of NaxWO3 as a Function of Na-charge Doping, Phys. Rev. B 79, 205113 (2009).

[34]  F. Zhang, V. H. Crespi, and P. Zhang, Prediction that Uniaxial Tension along <111> Direction Produces a Direct Band Gap in Germanium, Phys. Rev. Lett. 102, 156401 (2009).

[33]  S. Delikanli, S. He, Y. Qin, P. Zhang, H. Zeng, H. Zhang, and M. Swihart, Room Temperature Ferromagnetism in Mn-doped CdS Nanorods, Appl. Phys. Lett. 93, 132501 (2008).

[32]  P. Zhang, Y. Xue, and P. Dev, Electron Phonon Renormalization and Phonon Anharmonicity in Metals, Solid State Communications 148, 151 (2008).

[31]  E. Kioupakis, P. Zhang, M. L. Cohen, and S. G. Louie, GW Quasiparticle Corrections to the LDA+U/GGA+U Electronic Structure of bcc Hydrogen, Phys. Rev. B 77, 155114 (2008).

[30]  P. Dev, Y. Xue, and P. Zhang, Defect-induced Intrinsic Magnetism in Wide-gap III-nitrides, Phys. Rev. Lett. 100, 117204 (2008).

[29]  P. Zhang, S. Saito, S. G. Louie, and M. L. Cohen, Theory of the Electronic Structure of Alternating MgB2 and Graphene Layered Structures, Phys. Rev. B 77, 052501 (2008).

[28]  W. Luo, P. Zhang, and M. L. Cohen, Splitting of Zone Center Transverse Optical Phonon in MnO and NiO, Solid State Communications 142, 504 (2007).

[27]  P. Zhang, S. G. Louie, and M. L. Cohen, Electron-phonon Renormalization in Cuprates, Phys. Rev. Lett. 98, 067005 (2007).

[26]  K. T. Chan, J. D Sau, P. Zhang, and M. L. Cohen, Ab initio Calculation of Phonon Splitting in Antiferromagnetic ZnCr2O4, Phys. Rev. B 75, 054304 (2007).

[25]  T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Quasiparticle Energy of Semicore d-electrons in ZnS: Combined LDA+U and GW Approach, Phys. Rev. B, 74, 245213 (2006).

[24]  P. Zhang, S. G. Louie, and M. L. Cohen, Nonlocal Screening, Electron-phonon Coupling, and Phonon Renormalization in Metals, Phys. Rev. Lett., 94, 225502, (2005).

[23]  P. Zhang, R. B. Capaz, M. L. Cohen, and S. G. Louie, Theory of Na Ordering in NaxCoO2, Phys. Rev. B 71, 153102 (2005)

[22]  P. Zhang, W. Luo, S. G. Louie, and M. L. Cohen, Fermi Surface of NaxCoO2, Phys. Rev. Lett. 93, 236402 (2004).

[21]  P. Zhang, W. Luo, V. H. Crespi, M. L. Cohen, and S. G. Louie, Doping Effects on the Electronic and Structural Properties of CoO2: An LSDA+U Study, Phys. Rev. B 70, 085108 (2004).

[20]  D. Stojkovic, P. Zhang, P. E. Lammert, and V. H. Crespi, Collective Stabilization of Hydrogen Chemisorption on Graphenic Surfaces, Phys. Rev. B 68, 195406 (2003).

[19]  B. Pradhan, A. Harutyunyan, D. Stojkovic, J. Grossman, P. Zhang, M. Cole, V. H. Crespi, H Goto, J. Fujiwara, and P. Eklund, Large Cryogenic Storage of Hydrogen in Carbon Nanotubes at Low Pressures, J. Mater. Res., 17, 2209 (2002).

[18]  P. Zhang and V. H. Crespi, Theory of B2O and BeB2 Nanotubes: New Semiconductors and Metals in One Dimension, Phys. Rev. Lett. 89, 56403 (2002).

[17]  P. Zhang and V. H. Crespi, Theory of Metastable Group-IV Alloys Formed from CVD Precursors, Phys. Rev. B 64, 235201 (2001).

[16]  P. Zhang, V. H. Crespi, E. Chang, S. G. Louie, and M. L. Cohen, Computational Design of Direct Bandgap Semiconductors that Lattice-match Silicon, Nature 409, 69 (2001).

[15]  D. Stojkovic, P. Zhang, and V. H. Crespi, Smallest Nanotube: Breaking the Symmetry of sp3 Bonds in Tubular Geometries, Phys. Rev. Lett. 87, 125502 (2001).

[14]  P. Zhang and V. H. Crespi, Plastic Deformation of Boron Nitride Nanotubes: An Unexpected Weakness, Phys. Rev. B. 62, 11050 (2000).

[13]  P. E. Lammert, P. Zhang and V. H. Crespi, Gapping by Squashing: Metal-insulator Transitions in Collapsed Carbon Nanotubes, Phys. Rev. Lett. 84, 2453 (2000).

[12]  P. Zhang and V. H. Crespi, Nucleation of Carbon Nanotubes without Pentagonal Rings, Phys. Rev. Lett. 83, 1791 (1999).

[11]  P. Zhang, P. E. Lammert, and V. H. Crespi, Plastic Deformations of Carbon Nanotubes, Phys. Rev. Lett. 81, 5346 (1998).

[10]  J.-M. Li, P. Zhang, Y. Yang, and L. Liu, Theoretical Study of Adatom Self-diffusion on Metallic fcc{001} Surfaces, Chinese Phys. Lett. 14, 768 (1997).

[9]  J.-M. Li, Lan Vo Ky, Y.-Z. Qu, J. Yan, P. Zhang, H.-L. Zhou, and P. Faucher, Eigenchannel Treatment of R-matrix Theory, Phys. Rev. A 55, 3329 (1997).

[8]  Y. Zhang, P. Zhang, and J.-M. Li, Near-threshold Structure in Inner-shell Photo-absorption Process of N2 and CO, Phys. Rev. A 56, 1819 (1997).

[7]  P. Zhang and J.-M. Li, Geometry and Electronic Structure of Na3, Acta Phys. Sin. 46, 870 (1997).

[6]  P. Zhang and J.-M Li, Theoretical Studies of Electronic Excited States for Na3, Phys. Rev. A 54, 665 (1996).

[5]  J. Yan, P. Zhang, and J.-M Li, Theoretical Studies of the Fine-structure Inversion in the nf Rydberg States of Alkali Atoms, Acta phys. Sin. 45, 1978 (1996).

[4] V. H. Crespi, P. Zhang, P. E. Lammert, New Quantum Structures, in Quantum Computing and Quantum Bits in Mesoscopic Systems, Springer, 87-94 (2004).

[3] D. C. Allan, N. F. Boreelli, M. R. Gallagher, D. Muller, C. M. Smith,N. Venkatarman, J. A. West, P. Zhang, and K. W. Koch, Proc. SPIE Int. Soc. Opt. Eng. 5000, 161 (2003).

[2] P. Eklund, B. K. Pradhan, A. Harutyunyan, M. W. Cole, D. Stojkovic, J. C. Grossman, P. Zhang, V. H. Crespi, H. Goto and J. Fujiwara, Large Storage of Hydrogen in SWNT's at Low Temperature and Pressure, MRS Symposium Process Series: Making functional Materials with Nanotubes, (2002). 

[1] V. H. Crespi, P. Zhang and P. E. Lammert, Sliding, stretching, and Tapering: Recent Structural Results for Carbon Nanotubes, Electronic Properties of Novel Materials---Science and Technology of Molecular Nanostructures, XII International Winter School, Kircgberg, Tirol, Austria, 1999 (American Institute of Physics) 364-370.