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Publications Since 2011


2022 

136. Penta-OsP2 and Penta-RhS2 Sheets Derived from Marcasite and Pyrite with Low Lattice Thermal Conductivity
       Yiheng Shen, Jie Sun, Yanyan Chen, Dongyuan Ni, Tingwei Li, Akira Yoshikawa, Yoshiyuki Kawazoe, and Qian Wang*
      J. Mater. Chem. A (IF= 14.511)  (2022)//pdf

135. Research progress on penta-graphene and its related materials: Properties and applications
       Muhammad Azhar Nazir, Arzoo Hassan, Yiheng Shen and Qian Wang*
      Nano Today (IF= 18.962)  44, 101501 (2022)//pdf

134. A penta-BCP sheet with strong piezoelectricity and a record high positive Poisson’s ratio
       Changsheng Hou, Yiheng Shen, Wei Sun, Yanyan Chen, Dongyuan Ni and Qian Wang*
      Journal of Materials Chemistry C (IF= 8.067)  10, 10302 (2022)//pdf

133. Effect of High Order Phonon Scattering on the Thermal Conductivity and Its Response to Strain of a Penta-NiN2 Sheet
       Chenxin Zhang, Jie Sun, Yiheng Shen, Wei Kang, and Qian Wang*
      The Journal of Physical Chemistry Letters (IF= 6.71)  13, 5734-5741 (2022)//pdf

132. Pentagon-based 2D materials: Classification, properties and applications
       Yiheng Shen, Qian Wang*
      Physics Reports (IF= 25.6)  964, 1-42 (2022)//pdf

131. Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current
       Yaguang Guo, Jian Zhou, Huanhuan Xie, Yanyan Chen, and Qian Wang*
      npj Computational Materials (IF= 9.34)  (2022)//pdf

130. Design of 3D topological nodal-net porous carbon for sodium-ion battery anodes
       Dongyuan Ni, Yiheng Shen, Wei Sun, and Qian Wang*
      J. Mater. Chem. A (IF= 14.511)  10, 7754 (2022)//pdf

129. Four-Phonon Scattering Effect and Two-Channel Thermal Transport in Two-Dimensional Paraelectric SnSe
       Jie Sun, Cunzhi Zhang, Zhonghua Yang, Yiheng Shen, Ming Hu,* and Qian Wang*
      ACS Applied Materials & Interfaces  (IF= 8.75) 14, 11493 (2022)//pdf

128. A biphenylene nanoribbon-based 3D metallic and ductile carbon allotrope
       Wei Sun, Yiheng Shen, Dongyuan Ni, and Qian Wang *
      Nanoscale (IF= 7.79) 14, 3801 (2022)//pdf

127. First-Principles Study of the Structural, Electronic, and Enhanced Optical Properties of SnS/TaS2 Heterojunction
       Arzoo Hassan, Muhammad Azhar Nazir, Yiheng Shen, Yaguang Guo,* Wei Kang, and Qian Wang*
      ACS Applied Materials & Interfaces (IF= 8.75) 14, 2177 (2022)//pdf

2021 

126. Boron-Functionalized Organic Framework as a High-Performance Metal-Free Catalyst for N2 Fixation
       Wenyang Zhou, Haoming Shen, Huanhuan Xie, Yiheng Shen, Wei Kang, Qian Wang,*Yoshiyuki Kawazoe, and Puru Jena*
      The Journal of Physical Chemistry Letters (IF= 6.475) 12, 12142 (2021)//pdf

125. A new 3D metallic carbon allotrope composed of penta-graphene nanoribbons as a high-performance anode material for
      sodium-ion batteries
       Siyan Li, Yiheng Shen, Dongyuan Ni, Qian Wang*
      J. Mater. Chem. A (IF= 12.732) (2021)//pdf

124. Phonon Transport and Thermoelectric Properties of Imidazole-Graphyne (Recommended by the office)
       Yanyan Chen, Jie Sun, Wei Kang, Qian Wang*
      Materals (IF= 3.623) 14, 5604 (2021)//pdf

123. Hex-C558: A new porous metallic carbon allotrope for lithium-ion battery anode
       Dongyuan Ni, Yiheng Shen, Yupeng Shen, Qian Wang*, Y.Kawazoe, and Puru Jena
      Carbon (IF= 9.594) 183, 652-659 (2021)//pdf

122. Low lattice thermal conductivity of pentadiamond
       Yanyan Chen, Jie Sun, Tingwei Li, and Qian Wang*
      Journal of Applied Physics (IF= 2.286) 129, 215107 (2021)//pdf

121. Low lattice thermal conductivity of a 5-8-peanut-shaped carbon nanotube
       Jie Sun, Yanyan Chen, and Qian Wang*
      Phys. Chem. Chem. Phys. (IF= 3.567) 22, 306 (2021)//pdf

120. Identifying key parameters for predicting materials with low defect generation efficiency by machine learning
       Dongyuan Ni, Wu Wei, Yaguang Guo, Sheng Gong, and Qian Wang*
      Computational Materials Science (IF= 2.863) 191, 110306 (2021)//pdf

119. 1,2,4-Azadiphosphole-based Piezoelectric Penta-CNP Sheet with High Spontaneous Polarization
       Wei Sun, Yiheng Shen, Yaguang Guo, Yanyan Chen, and Qian Wang*
      Applied Surface Science (IF= 6.182) 554, 149499 (2021)//pdf

118. Pentagonal B2N3-based 3D metallic boron nitride with high energy density
       Yiheng Shen, Huanhuan Xie, and Qian Wang*
      J. Phys.: Condens. Matter (IF= 2.707) 33, 165702 (2021)//pdf

117. Imidazole-graphyne: A new 2D carbon nitride with a direct bandgap and strong IR refraction
       Wenyang Zhou,Yaguang Guo, Yiheng Shen, Qian Wang*, and Puru Jena*
      Phys. Chem. Chem. Phys. (IF= 3.567) 23, 10274 -10280 (2021)//pdf

116. A New Porous Metallic Carbon Allotrope with Interlocking Pentagons for Sodium-Ion Battery Anode Material
       Dongyuan Ni, Yaguang Guo, Yupeng Shen, and Qian Wang*
      Adv. Theory Simul. (IF= 2.951) 2100025 (2021)//pdf

2020 

115. Ultralow thermal conductivity and negative thermal expansion of CuSCN
       Yupeng Shen, Fancy Qian Wang, and Qian Wang*
      Nano Energy. (IF= 15.548) 73 104822 (2020)//pdf

114. Enhancing power factor of SnSe sheet with grain boundary by doping germanium or silicon
      Jie Sun, Jiabing Yu, Yaguang Guo, and Qian Wang*
      npj Computational Materials. (IF= 9.341) 6:99 (2020)//pdf

113. A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust
      stability
      Wenyang Zhou, Huanhuan Xie, Shuo Wang, Qian Wang*, Puru Jena
      Carbon. (IF= 8.821) 168 163-168 (2020)//pdf

112. Penta-BCN: A New Ternary Pentagonal Monolayer with Intrinsic Piezoelectricity
       Kexian Zhao, Yaguang Guo, Yiheng Shen, Qian Wang*, Y. Kawazoe, and Puru Jena
      J. Phys. Chem. Lett. (IF= 7.329) 11 3501-3506 (2020) //pdf

111. Potential of porous nodal-line semi-metallic carbon for sodium-ion battery anode
      Yupeng Shen, Qian Wang*, Y.Kawazoe, Puru Jena
      Journal of Power Sources. (IF= 7.467) 478 228746 (2020)//pdf

110. Performance of the Pentagonal PdSe2 Sheet as a Channel Material in Contact with Metal Surfaces and Graphene
      Arzoo Hassan, Yaguang Guo, and Qian Wang*
      Applied Electronic Materials. (IF= 6.312) 2 2535-2542 (2020)//pdf

109. High Curie temperature ferromagnetism in penta-MnN2 monolayer
      Kexian Zhao, Qian Wang*
      Applied Surface Science. (IF= 5.155) 505 144620 (2020)//pdf

108. Ground state structure and physical properties of silicon monoxide sheet
      Yanyan Chen, Yupeng Shen, Yiheng Shen, Xiaoyin Lin, Yaguang Guo, and Qian Wang*
      Applied Surface Science. (IF= 5.155) 10 146759 (2020) //pdf

107. Large Second Harmonic Generation in Elemental α-Sb and α-Bi Monolayers
      Yaguang Guo, Haiqiu Zhu, and Qian Wang*
      J. Phys. Chem. C (IF= 4.309) 124, 9 5506-5513 (2020) //pdf

106. Low thermal conductivity of peanut-shaped carbon nanotube and its response to uniaxial strain
      Jie Sun, K. Yuan, W. Zhou, X, Zhang,Jun Onoe, Y. Kawazoe, and Qian Wang*
      Nanotechnology. (IF= 3.399) 31. 115701 (2020) //pdf

105. A new C20-based 3D carbon allotrope with high thermal conductivity
      Yupeng Shen, Fancy Qian Wang, Jie Liu, and Qian Wang*
      Phys. Chem. Chem. Phys (IF= 3.906) 22, 306 (2020) //pdf

104. Na-functionalized IrTe2 monolayer: Suppressed charge ordering and electric field tuned topological phase transition
      Xiaoyin Li, Feng Liu,* and Qian Wang*
      Phys. Rev. B (IF= 3.575) 102, 195420 (2020) //pdf

103. Large Out-of-Plane Second Harmonic Generation Susceptibility in Penta-ZnS2 Sheet
      Yiheng Shen, Yaguang Guo, and Qian Wang*
      Adv. Theory Simul. (IF= 2.951) 202000027 (2020) //pdf

102. 𝜷-CsCu5Se3: A Promising Thermoelectric Material going beyond Photovoltaic Application
      Yanyan Chen, Yupeng Shen, Xiaoyin Li, Jie Sun, and Qian Wang*
      Adv. Theory Simul. (IF= 2.951) 3, 2000169 (2020) //pdf

2019 

101. Unidirectional Spin-Orbit Interaction Induced by the Line Defect in Monolayer Transition Metal Dichalcogenides for High- Performance Devices
      Xiaoyin Li, Shunhong Zhang, Huaqing Huang, Lin Hu, Feng Liu, and Qian Wang*
      Nano Lett. (IF= 12.279) 19, 6005-6012 (2019) //pdf

100. Ultrahigh thermal conductivity of carbon allotropes with correlations with the scaled Pugh ratio 
      Fancy Qian Wang,a Ming Hu  and Qian Wang*
      J. Mater. Chem. A (IF=9.931) 7, 6259–6266 (2019)//pdf

99. Piezoelectric Effects in Surface-Engineered Two-Dimensional Group III Nitrides
      Yaguang Guo, Huaiqiu Zhu*, and Qian Wang*
      ACS Appl. Mater. Interfaces (IF=8.097) 11, 1033−1039 (2019)//pdf

98. Two-Dimensional T-NiSe2 as a Promising Anode Materials for Potassium-Ion Batteries with Low Average Voltage
      Yupeng Shen, Jie Liu, Xiaoyin Li, and Qian Wang*
      ACS App. Mater. Interfaces.(IF= 8.097) 11, 35661-35666 (2019)//pdf

97. Thermal transport properties of penta-graphene with grain boundaries
      Jie Sun, Yaguang Guo, Qian Wang*, Yoshiyuki Kawazoe
      Carbon (IF= 7.082) 145, 445-451 (2019)//pdf

96. N-doped peanut-shaped carbon nanotubes for efficient CO2 electrocatalytic reduction
      Wenyang Zhou, Haoming Shen, Qian Wang*, Yoshiyuki Kawazoe, and Puru Jena
      Carbon (IF= 7.082) 152, 241-246 
(2019)//pdf

95. Rational Design of Porous Nodal-Line Semimetallic Carbon for K‑Ion Battery Anode Materials
      Xiaoyin Li, Jie Liu, Fancy Qian Wang, Qian Wang*, and P.Jena
      J. Phys. Chem. Lett.(IF= 7.329) 10, 6360−6367 (2019)//pdf

94. Lattice Dynamic and Instability in Pentasilicene: A Light Single-Element Ferroelectric Material With High Curie Temperature
      Yaguang Guo, Cunzhi Zhang, Jian Zhou, Qian Wang*, and P.Jena
      Phys. Rev. Appl. (IF= 4.532) 11 064063 (2019)//pdf

93. PCF-Graphene: A 2D sp2‑Hybridized Carbon Allotrope with a Direct Band Gap
      Yiheng Shen, Jiabing Yu, Junyi Liu, Yaguang Guo, Yu Qie, and Qian Wang*
      J. Phys. Chem. C (IF=4.484) 123, 4567−4573 (2019)//pdf

92. 2D planar penta-MN2 (M = Pd, Pt) sheets identified through structure search
     
 Kexian Zhao, Xiaoyin Li, Shuo Wan and Qian Wang*
     
 Phys. Chem. Chem. Phys. (IF=3.906) 21, 246-251, 2019//pdf 

91. Interfacial properties of penta-graphenemetal contacts
      Arzoo Hassan, Yaguang Guo, Qian Wang*, Yoshiyuki Kawazoe, and Puru Jena
 
       J. Appl. Phys.  (IF=2.176) 125, 065308 (2019)//pdf

90. Classifying superheavy elements by machine learning
      Sheng Gong, Wei Wu, Fancy Qian Wang, Jie Liu, Yu Zhao, Yiheng Shen, Shuo Wang, Qiang Sun* and 
      Qian Wang* 
      Phys. Rev. A (IF=2.909) 99, 022110 (2019)//pdf

89. Synergistic Effect of Co–Ni Hybrid Phosphide Nanocages for Ultrahigh Capacity Fast Energy Storage
      Zibin Liang, Chong Qu, Wenyang Zhou, Ruo Zhao, Hao Zhang, Bingjun Zhu, Wenhan Guo, Wei Meng, Yingxiao Wu, 
      Waseem Aftab, Qian Wang,* and Ruqiang Zou*
      Adv. Sci. (IF=12.441) 6, 1802005 (2019)//pdf

88. Fabrication of Hollow CoP/TiOx Heterostructures for Enhanced Oxygen Evolution Reaction
      Zibin Liang, Wenyang Zhou, Song Gao, Ruo Zhao, Hao Zhang, Yanqun Tang, Jinqian Cheng, Tianjie Qiu, Bingjun Zhu,
      Chong Qu, Wenhan Guo, Qian Wang,* and Ruqiang Zou*
      Small (IF= 11.459) 1905075 (2019)//pdf

2018

87. A New 3D Dirac Nodal-line Semi-metallic Graphene Monolith for Lithium Ion Battery Anode Material
      Jie Liu, Xiaoyin Li, Qiang Wang*, Yoshiyuki Kawazoe, and Puru Jena
      J. Mater. Chem. A (IF=9.931) 6, 13816-13824 (2018)//pdf

86. Graphdiyne as An Ideal Coating Material for Lithium-Ion Battery Cathodes: A First Principles Study
      Gong Sheng, Wang Shuo, Liu  Junyi, Guo Yaguang, Wang Qian*
      J. Mater. Chem. A. (IF = 9.931) 6, 12630-12636 (2018) //pdf

85. A New Anisotropic Dirac Cone Material: A B2S Honeycomb Monolayer
     Yu Zhao, Xiaoyin Li, Junyi Liu, Cunzhi Zhang, and Qian Wang*
    
  J. Phys. Chem. Lett. (IF=9.353) 9, 1815−1820 (2018)//pdf

84. Contact properties of a vdW heterostructure composed of penta-graphene and penta-BN2 sheet
      Kexian Zhao, Yaguang Guo, and Qian Wang*

      J. Appl. Phys. (IF=2.176) 124, 165103 (2018)//pdf

83. Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer
      Xiaoyin Li, Shunhong Zhang, Yaguang Guo, Fancy Qian Wang and Qian Wang*
      Nanomaterials (IF=3.504)  8, 832 (2018) //pdf

82. 2D SnSe-based vdW heterojunctions: tuning the Schottky barrier by reducing Fermi level pinning
      Wenyang Zhou, Yaguang Guo, Jie Liu, Fancy Qian Wang, Xiaoyin Lia, and Qian Wang*,
      Nanoscale (IF=7.233) 10, 13767 (2018)//pdf

81.  Monoclinic C16: sp2-sp3 hybridized nodal-line semimetal protected by PT-symmetry
      X. Feng, Q. Wu, Y. Cheng, Bin Wen*, Qian Wang,* Yoshiyuki Kawazoe, and Puru Jena
      Carbon  (IF=6.337) 127, 527-532 (2018)//pdf  

80. A Metallic Peanut-Shaped Carbon Nanotube and its Potential for CO2 Capture 
     Tianshan Zhao, Qian Wang*, Yoshiyuki Kawazoe, and Puru Jena *
     Carbon  (IF=6.337) 132, 249-256 (2018)//pdf

79. Sulfur/Oxygen Codoped Porous Hard Carbon Microspheres for High-Performance Potassium-Ion Batteries
      Mei Chen, Wei Wang, Xiao Liang, Sheng Gong, Jie Liu, Qian Wang,* Shaojun Guo,* and Huai Yang*
      Adv. Energy. Mater. (IF=16.721) 1800171 (2018) //pdf

78. A C20 fullerene-based sheet with ultrahigh thermal conductivity
      Yupeng Shen Fancy Qian Wang Jie Liu Yaguang Guo Xiaoyin Li Guangzhao Qin Ming Hu and Qian Wang*
      Nanoscale (IF=7.367) 10, 6099-6104 (2018)//pdf

77. Prediction of a BeP2 monolayer with a compression-induced Dirac semimetal state
      Xiaoyin Li and Qian Wang*
     
Phys. Rev B (IF=3.836) 97, 085418 (2018) //pdf

76. TiS3 sheet based van der Waals heterostructures with a tunable Schottky barrier
      
Jie Liu , Yaguang Guo, Fancy Qian Wang, and Qian Wang*
      Nanoscale (IF=7.367) 10,807 (2018) //pdf

75. Stabilizing benzene-like planar N6 rings to form a single atomic honeycomb BeN3 sheet with high carrier mobility
      Xiaoyin Li, Shunhong Zhang, Cunzhi Zhang, and Qian Wang*
 
      Nanoscale (IF=7.367) 10, 949 (2018) (Front  Outside Cover) //pdf

74. Controlled Air-Etching Synthesis of Porous-Carbon Nanotube Aerogels with Ultrafast Charging at 1000 A g−1

      Wenqi Zhao, Hui Zhang, Jie Liu, Lu Xu, Huaisheng Wu, Mingchu Zou, Qian Wang, Xiaodong He, Yibin Li*, 

      and Anyuan Cao*

      Small (IF=9.59) 1802394 (2018) //pdf

2017

73. Boron-Doped Graphene as a Promising Anode Material for Potassium-Ion Batteries with a Large Capacity, High Rate
     
Performance, and Good Cycling Stability 
      Sheng Gong, Qian Wang*
    
J. Phys. Chem. C. (IF=4.54) 121, 24418 (2017) //pdf

72. Weak interlayer dependence of lattice thermal conductivity on stacking thickness of penta-graphene
      Fancy, Jie Liu, Xiaoyin Li, Qian Wang*
      Appl. Phys. Lett. (IF=3.411) 111, 192102 (2017) //pdf

71. Exceptional thermoelectric properties of layered GeAs2
     
Fancy Qian Wang, Yaguang Guo, Qian Wang* , Yoshiyuki Kawazoe, and Puru Jena 
     
Chem. Mater. (IF=9.466) 29, 9300–9307 (2017) //pdf

70. An all-carbon vdW heterojunction composed of penta-graphene and graphene: Tuning the Schottky barrier by
     electrostatic 
gating or nitrogen doping
     
Yaguang Guo, Fancy Qian Wang, Qian Wang*
     
Appl. Phys. Lett. (IF=3.441) 111, 073503 (2017)//pdf
69Colossal Stability of Gas Phase Tri-anions: The Concept of Super-pnictogens
     
Tianshan Zhao,  Jian Zhou, Qian Wang*, and Puru Jena* 
      Angew. Chem. (IF=11.994) 56, 13421 (2017) (The VIP Paper & Front Outside Cover//pdf

68. 2D halide Perovskite-based van der Waals heterostructures: Contact evaluation and performance modulation
      Yaguang Guo, Wissam A. Saiidi*, and Qian Wang*.
      2D Mater. (IF=6.937) 4, 035009 (2017) //pdf

67. ψ-Graphene: A New Metallic Allotrope of Planar Carbon With Potential Applications as Anode
      Materials for Lithium-Ion Batteries

      Xiaoyin Li, Qian Wang*, and Puru Jena
 
     J. Phys. Chem. Lett. (IF=9.353) 8, 3234-3241 (2017) //pdf

66. A New Metallic Carbon Allotrope with High Stability and Potential for Lithium Ion Battery Anode Material
      Jie Liu, Tianshan Zhao, Shunhong Zhang, 
Qian Wang*
      Nano Energy (IF=12.343) 38, 263-270 (2017) //pdf

65. Ground-State Structure of YN Monolayer  Identified by Global Search
     
Sheng Gong, Cunzhi Zhang, Shuo Wang, and Qian Wang*
     
J. Phys. Chem. C (IF=4.449) 121, 10258-10264, 2017//pdf

64. Structural Stabilities and Electronic Properties of High-Angle Grian Boundaries in Perovskite Cesium Lead Halides
      Yaguang Guo, Qian Wang*, and Wissam A. Saidi*
      J. Phys. Chem. C (IF=4.449) 121, 1715-1722 (2017) //pdf

63. Rational design of super-alkalis and their role in CO activation
      Tianshan Zhao, Qian Wang* and Puru Jena*
      Nanoscale (IF=7.76) 9, 4891-4897 (2017) Front Outside Cover //pdf

62. Topological insulating states in 2D transition metal dichalcogenides induced by defects and strain
      Xiaoyin Li, Shunhong Zhang and Qian Wang* 
      
Nanoscale (IF=7.76) 9, 562-569 (2017) //pdf

61. Body-centered tetragonal C16A novel topological node-line semimetallic carbon composed of tetrarings
     
Yong Cheng, Xing Feng, Xiaoting Cao, Bin Wen*, Qian Wang*, Yoshiyuki Kawazoe, and Puru Jena
    
Small  (IF=8.32) 13, 1602894, 2017
 //pdf

60. Modulating the phases of iron carbide nanoparticles: from a perspective of interfering with the carbon penetration
     of  Fe
Fe3Oby selectively adsorbed halide ions
    
Ziyu yang, Tianshan Zhao, Xiaoxiao Huiang, Xin Chu, Tianyu Tang, Qian Wang, Yanglong Hou* and Song Gao.
    
Chem. Sci. (IF=9.144) 8, 473-481 (2017) //pdf

59. Transformation of monolayer MoS2 into multiphasic MoTe2: Chalcogen atom-exchange synthesis route
      
Qiyi Fang, Zhepeng Zhang, Qingqing Ji, Siya Zhu, Yue Gong, Yu Zhang, Jianping Shi, Xiebo Zhou, Lin Gu, Qian Wang,
      and Yanfeng Zhang
      Nano Research (IF=7.354) 10(8), 2761–2771(2017) //pdf

58. Quasi-freestanding, striped WS2 monolayer with an invariable band gap on Au(001)
     
Min Hong, Xiebo Zhou, Jianping Shi, Yue Qi, Zhepeng Zhang, Qiyi Fang, Yaguang Guo,
     
Yajuan Sun, Zhongfan Liu, Yuanchang Li, Qian Wang, Yanfeng Zhang*
      Nano Research (IF=7.354) 10(11), 3875–388 (2017) //pdf

2016 

57. Phosphorus K4 Crystal: A New Stable Allotrope 
     Jie Liu, Shunhong Zhang, Yaguang Guo and Qian Wang* 
     Scientific Reports (IF=5.228) 6, 37528 (2016) //pdf

56. A ferromagnetic and half-metallic FeC2 monolayer containing C2 dimers
      Tianshan Zhao, Jian Zhou, Qian Wang*, Yoshiyuki Kawazoe, and Puru Jena*
      ACS Appl. Mater. Interfaces  (IF=7.145) 8, 26207-26212 (2016) //pdf

55. Modulating the phases of iron carbide nanoparticles: From a perspective of interfering the carbon penetration
      of 
 FeFe3O4 by selectively absorbed halide ions
      Ziyu Yan, Tianshan Zhao, Xiaoxiao Huang, Xin Chu, Tian Yu Tang, Yan Min Ju, Qian Wang, Yanglong Hou, and Song
      Gao

      Chem. Sci. (IF=9.144), 2016, 8, 473-481.(2016) //pdf

54. Like Charges Attract?
     Tianshan Zhao, Jian Zhou, Qian Wang*, and Puru Jena*
    
 J. Phys. Chem. Lett. (IF=8.539) 7, 2689-2695 (2016) //pdf

53. Cluster-Inspired Design of High-Capacity Anode for Li-Ion Batreries
     Tianshan Zhao, Qian Wang*, and Puru Jena*
     ACS Energy Lett. 1, 202-208 (2016)
 //pdf

52. Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers
     Cunzhi Zhang, Shunhong Zhang and Qian Wang*
     Sci. Rep. (IF=5.228) 6, 29531 (2016) 
//pdf

51. Thermal exfoliation of stoichiometric single-layer silica from the stishovite phase: insight from first-principles calculations
      Yaguang Guo, Shunhong Zhang, Tianshan Zhao and Qian Wang*
      
Nanoscale (IF=7.394) 8, 10457-10858 (2016) (Front Outside Cover) //pdf

50. Lattice thermal conductivity of penta-graphene 
      Fancy Q. Wang, J. Yu, Qian Wang*, Y. Kawazoe, and P. Jena

            Carbon (IF=6.196) 105 424-429 (2016) //pdf

49. Beyond graphitic carbon nitride: penta-CN2 sheet.

     Shunhong Zhang, Jian Zhou, Qian Wang*, and P. Jena
      J. Phys. Chem. C (IF=4.772) 120, 3993 (2016)./
/pdf
48. Tuning the electronic and mechanical properties of penta-graphene by hydrogenation and fluorination
     Xiaoyin Li, Shunhong Zhang, Fancy Q. Wang, Yaguang Guo, Jie Liu, and Qian Wang*
     Phys. Chem. Chem. Phys. (IF=4.493) 8, 14191-14197 (2016) (Front Outside Cover) //pdf

47. TiC2: A New Two-Dimensional Sheet beyond MXenes
      Tianshan Zhao, Shunhong Zhang, Yaguang Guo, and Qian Wang*
      Nanoscale (IF=7.394) 8, 233-236 (2016). Published in January 2016 (Front Outside Cover) //pdf 

2015

46. Penta-graphene: A new carbon allotrope
      Shunhong Zhang, Jian Zhou, Qian Wang*, X-H. Chen, Y. Kawazoe, and Puru Jena 

      
Proc. Natl. Acad. Sci. USA (IF=9.423) 112, 2372 (2015) //pdf 

45. New Phosphorene Allotropes Containing Ridges with 2- and 4-Coodination
      Jie Liu, Yaguang Guo, Shunhong Zhang, Qian Wang*, Y. Kawazoe, and P. Jena
      J. Phys. Chem. C. (IF=4.509) 119, 24674-24680 (2015). published in October 2015 
//pdf

44. A simple method for understanding the triangular growth patterns of transition metal dichalcogenide sheets
     Siya Zhu, and Qian Wang*
     AIP Advances (IF=1.444) 5, 107105 (2015). published in October 2015 
//pdf

43. A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties
     
Yaguang Guo, Qian Wang*Y. Kawazoe, and P. Jena
     
Sci. Rep. (IF=5.228) 5,14342 (2015). published in September 2015 //pdf

42. A new C=C embedded porphyrin sheet with superior oxygen reduction performance 
      Yawei Li , Shunhong Zhang, Jiabing Yu, Qian Wang
, Qiang Sun, and Puru Jena  
      Nano Res. (IF=8.893) 8, 2901–2912 (2015). published in September 2015 //pdf

41. Thermoelectric Properties of Single-layer SnSe Sheet
       Fancy Qian Wang, Shunhong Zhang, Jiabing Yu, and Qian Wang*
      Nanoscale (IF=7.760) 7, 15962 -15970 (2015). published in August 2015 //pdf

40. High-temperature superconductivity in heavily N- or B-doped graphene
      Jian Zhou, Qiang Sun, Qian Wang, and Puru Jena
      Phys. Rev. B (IF=3.718) 92, 064505 (2015). published in August 2015 //pdf

39. Giant magnetocrystalline anisotropy of 5d transition metal-based phthalocyanine Sheet
      Jian Zhou, Qian Wang, Qiang Sun, Yoshiyuki Kawazoe, and Puru Jena
      Phys. Chem. Chem. Phys. (IF=4.493) 17, 17182 (2015). published in May 2015//pdf

38. Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers
     Ke-Wei Ding, Xiao-Wei Li, H-G. Xu, T-Q. Li, Z-X Ge, Qian Wang*, and Wei-Jun Zheng*
      Chem. Sci(IF=9.211) 6, 4723-4729 (2015). published in May 2015
 //pdf

37. Self-assembly of metal atoms (Na, K, Ca) on graphene
      Jian Zhou, Shunhong Zhang, Qian Wang, Y. Kawazoe, and Puru Jena
     Nanoscale (IF=7.760) 7, 2352-2359 (2015). published in February 2015 //pdf
 

2014

36. Tailoring Li adsorption on graphene
      J. Zhou, Q. Sun, Qian Wang, and Puru Jena
     Phys. Rev. B (IF=3.718) 90, 205427 (2014). published in November 2014 //pdf

35. Pressure-induced magnetic crossover driven by hydrogen bonding in CuF2(H2O)2(3-chloropyridine)
      
Kenneth R. O’Neal, Tatiana V. Brinzari, Joshua B. Wright, Chunli Ma, Santanab Giri, John A. Schlueter,
      
Qian Wang, Puru Jena, Zhenxian Liu, and Janice L. Musfeldt
      Sci. Rep(IF=5.578) 4, 6054 (2014). published in August 2014
 //pdf

34. Structural, electronic and magnetic properties of neutral and anionic Fe2(BO2)n (n =1~3) clusters
      H-M Zhao, Xa Lin, YW. Li, Qian Wang*, and P .Jena
      Phys. Lett. A (IF=1.626) 378, 2959-2964 (2014). published in August 2014 //pdf

33. Tuning Electronic and Magnetic Properties of Silicene with Magnetic Superhalogens
      
Tianshan Zhao, Shunhong Zhang, Qian Wang*, Yoshiyuki Kawazoe, and Puru Jena
      
Phys. Chem. Chem. Phys. (IF=4.493) 16, 22915-23494 (2014) (Front Outside Cover) //pdf

32. Electronic and Optical Properties of Silicon based Porous sheets
     Yaguang Guo, Shunhong Zhang, and Qian Wang*
      Phys. Chem. Chem. Phys. (IF=4.493) 16, 16832-16836 (2014). published in June 2014 //pdf

31. Robust ferromagnetism in monolayer chromium nitride
      Shunhong Zhang, Yawei Li, Tianshan Zhao, and Qian Wang*
      Sci. Rep. (IF=5.578) 4, 5241 (2014). published in June 2014
 //pdf

30. Self-consistent determination of Hubbard U for explaining the anomalous magnetism of the Gd13 cluster
      Kun Tao, J. Zhou, Q. Sun, Qian Wang, V. S. Stepanyuk, and Puru Jena
      Phys. Rev. B (IF=3.718) 89, 085103 (2014). published in February 2014 
//pdf

2013

29. Three-dimensional Metallic Boron Nitride
        S. Zhang, Qian Wang*, Y. Kawazoe, and Puru Jena
      J. Am. Chem. Soc. (IF=11.444) 135, 18216 (2013). published in December 2013 //pdf

28. Stable three-dimensional metallic carbon with interlocking hexagons
      S. Zhang, Qian Wang*, X. Chen, and Puru Jena
      Proc. Natl. Acad. Sci. USA (IF=9.803) 110, 18809 (2013). published in November 2013
 //pdf

27. All-Metal Clusters that Mimic the Chemistry of Halogens
      Tianshan Zhao, Yawei Li, Qian Wang*, and Puru Jena
      ChemPhysChem (IF=3.360) 14, 3227-3232 (2013). published in October 2013
 (Outside Cover//pdf

26. Stability and physical properties of tri-ring based porous g-C4N3 sheet
      Xiaowei Li, Shunhong Zhang, and 
Qian Wang*

      Phys. Chem. Chem. Phys. (IF=4.449) 15, 7142 (2013). published in March 2013 //pdf

25. Communication: In Search of Four-Atom Chiral Metal Clusters 
      Xinxing Zhang, Bradley Visser, Martin Tschur, Evan Collins, Yi Wang, Qian Wang, Qiang Sun, Puru
      Jena, Gerd Gantefoer, Ulrich Boesl, Ulrich Heiz, and Kit Bowen
      J. Chem. Phys. (IF=2.952) 139, 111101 (2013). published in September 2013 //pdf

24. Functionalized Graphitic Carbon Nitride for Efficient Energy Storage
      Menghao Wu, Qian Wang, Qiang Sun, and Puru Jena
       J. Phys. Chem. C (IF=4.835) 117, 6055 (2013). published in March 2013
 //pdf

23. Structure and properties of Mn4Cl9:Anantiferromagnetic binary hyperhalogen
      Y. W. Li, S. H. Zhang, Qian Wang*, and P. Jena
       J. Chem. Phys (IF=2.894) 138, 054309 (2013). published in February 2013
 //pdf

22. Patterning Graphitic C−N Sheets into a Kagome Lattice for Magnetic Materials 
      Xiaowei Li, Jian Zhou, Qian Wang*, Yushiyuki Kawazoe, and Puru Jena
      J. Phys. Chem. Lett. (IF=6.585) 4, 259 (2013). published in January 2013
 //pdf

21. Structure, Stability and Property Modulations of Stoichiometric Graphene Oxide
      Shunhong Zhang, Jian Zhou, Qian Wang*, and Puru Jena
      J. Phys. Chem. C (IF=4.835) 117, 1064 (2013). published in January 2013 //pdf
 

20.  超卤素的结构、特性及应用研究进展
      李亚伟, 王前*
      中国科学: 化学 2013年, 第43卷, 第2期: 142 – 162

2012

19. Strain-Induced Spin Crossover in Phthalocyanine-Based Organometallic Sheets
      Jian Zhou, Qian Wang, Qiang Sun, Yoshiyuki Kawazoe, and Puru Jena
      J. Phys. Chem. Lett. (IF=8.539) 3, 3109 (2012). published in August 2012
 //pdf

18. Density Functional Theory Study of the Interaction of Hydrogen with Li6C60.
      Qian Wang and Puru Jena
      J. Phys. Chem. Lett(IF=8.539) 3, 1084 (2012). published in April 2012
 //pdf

17. Tuning magnetic properties of graphene nanoribbons with topological line defects: From antiferromagnetic
      to ferromagnetic
      Min Kan, Jian Zhou, Qiang Sun, Qian Wang, Yoshiyuki Kawazoe, and Puru Jena
      Phys. Rev. B (IF=3.664) 85, 155450 (2012). published in April 2012
 //pdf

16. Adsorption of oxygen-containing functional groups on free and supported graphene using point contact
     Qian Wang*, D. X. Ye, Y. Kawazoe, and P. Jena
     Phys. Rev. B (IF=3.664) 85, 085404 (2012). published in February 2012
 //pdf

15. Magnetism of triangular nanoflakes with different compositions and edge terminations
    Shunhong Zhang, Jian Zhou, Xiaowei Li, and Qian Wang*
    J. Nanopart. Res (IF=3.287) 14, 1171 (2012)
 //pdf

14. Magnetism of two-dimensional triangular nanoflake-based kagome lattices
      Xiaowei Li, Jian Zhou, Qian Wang*, Xiaoshuang Chen, Yushiyuki Kawazoe, and Puru Jena
      New. J. Phys. (IF=4.177) 14, 033043 (2012)
 //pdf

13. Tunable ferromagnetism in assembled two dimensional triangular graphene nanoflakes
      Xiaowei Li and Qian Wang*
      Phys. Chem. Chem. Phys. (IF=4.449) 14, 2065 (2012) //pdf

12. Magnetic properties of two dimensional silicon carbide triangular nanoflakes-based kagome lattices
      Xiaowei Li, Jian Zhou, Qian Wang*, and Puru Jena 
      J. Nanopart. Res(IF=3.287) 14, 1056 (2012)
 //pdf

 2011

11. Ferromagnetism in Two-Dimensional Carbon Chains Linked by 1,3,5-Benzenetriyl Unit
      Xiao Wei Li, Qian Wang*, and Puru Jena
    J. Phys. Chem. C (IF=4.52) 115, 19621–19625 (2011). published in September 2011
 //pdf

10. Effects of charging and doping on orbital hybridizations and distributions in TiOclusters 
      Hong Min Zhao, Miaomiao Wu, Qian Wang*, and Puru Jena
    Physica B (IF=1.063) 406, 4322 (2011). published in March 2011
 //pdf

 9. Manganese-Based Magnetic Superhalogens
     Miao Miao Wu, Haopeng Wang, Yeon Jae Ko, Qian Wang, Qiang Sun, Boggavarapu Kiran, Anil K. Kandalam, Kit H.
     Bowen, 
and Puru Jena
     Angew. Chem. Int. Ed(IF=13.455) 50, 2568 (2011). published in February 2011
 //pdf

 8. Intrinsic ferromagnetism in two-dimensional carbon structures: 
     Triangular graphene nanoflakes linked by carbon chains
     Jian Zhou, Qian Wang, Qiang Sun, and Puru Jena 
     Phys. Rev. B (Rapid Commun.) (IF=3.691) 84, 081402 (2011)
 //pdf

 7. Tuning the band gap and magnetic properties of BN sheets impregnated with graphene flakes. 
      M. Kan, J. Zhou, Qian Wang, Q. Sun, and Puru Jena
      Phys. Rev. B (IF=3.691) 84, 205412 (2011)
 //pdf

 6. Stability and electronic structure of bilayer graphone
     J. Zhou, Qian Wang, Q. Sun, and P. Jena
     Appl. Phys. Lett(IF=3.844) 98, 063108 (2011)
 //pdf

 5. Sc-phthalocyanine sheet: Promising material for hydrogen storage 
     Kun Lü, Jian Zhou, Le Zhou, Qian Wang, Qiang Sun, and Puru Jena
     Appl. Phys. Lett(IF=3.844) 99, 163104 (2011) //pdf

 4. Enhanced Hydrogen Storage on Li Functionalized BC3 Nanotube
     Jian Zhou, Qian Wang, Qiang Sun, and Puru Jena 
     J. Phys. Chem. C (IF=4.805) 115, 6136 (2011)
 //pdf

 3. Reaction-Induced Magnetic Transition in Mn2 Dimers
     Miao Miao Wu, Qian Wang, Qiang Sun, and Puru Jena
     J. Phys Chem. A (IF=2.946) 115, 549 (2011) //pdf
 

 2. Anisotropy and Transport Properties of Tubular C-BN Janus Nanostructures 
     MM Wu, X. Zhong, Qian Wang, Q. Sun R. Pandey, and P. Jena 
    J. Phys. Chem. C (IF=4.805) 115, 23978-23983 (2011)
 //pdf

 1. Electronic structures and bonding of graphyne sheet and its BN analog
     Jian Zhou, Kun Lv, Qian Wang, X. S. Chen, Qiang Sun, and Puru Jena 
     J. Chem. Phys. (IF=3.333) 134, 174701 (2011)
 (Front Outside Cover//pdf


The main publications before 2011

I. Spintronic Materials 

Ferromagnetism in Mn-doped GaNnanowires
Q. Wang, et al., Phys. Rev. Lett. 95, 167202 (2005)

Anti-ferromagnetic Coupling Driven by Bond Length Contraction Near GaMnN FilmSurface
Q. Wang, et al., Phys. Rev. Lett. 93, 155501 (2004)

Ferromagnetic GaN-Cr Nanowires
Q. Wang, et al., Nano Letters, 5, 1587 (2005)

Mg-doped GaN nanostructures: Energetics, magnetism, and H2 adsorption
Q. Wang, et al., Appl. Phys. Lett. 94, 013108 (2009)

First-principles study of magnetic properties in V-doped ZnO
Q. Wang, et al., Appl. Phys. Lett.91, 063116 (2007)

Magnetic Coupling Between Cr Atoms Doped at Bulk and Surface Sites of ZnO
Q. Wang, et al., Appl. Phys. Lett.87, 162509 (2005)

First-principles study of magnetism in (11-20) Zn1-xMnxO thin film
Q. Wang, et al., Appl. Phys. Lett. 84, 4170 (2004)

Magnetism in ZnO nanowire with Fe/Co co-doping: First principles density functional calculations
S. Ghosh, Q. Wang, G. P.Das, and P. Jena, Phys. Rev. B 81, 235215 (2010)

Magnetic properties of transition-metal-doped Zn1-xTxO ( T=Cr, Mn, Fe, Co, and Ni) thin films with and without intrinsic defects: A density functional study
Q. Wang, et al.Phys. Rev. B 79, 115407 (2009)

Vacancy-induced magnetism in ZnO thin films and nanowires
Q. Wanget al., Phys. Rev. B 77, 205411 (2008)

Ferromagnetic to ferrimagnetic crossover in Cr-doped GaNnanohole arrays
Q. Wang, et al., Phys. Rev. B 75, 075312 (2007)?

Ab Initio Study of Electronic and Magnetic Properties of the C-codoped Ga1-xMnxN(10-10) Surface
Q. Wang, et al.Phys. Rev. B 75, 035322 (2007)

Clustering of Cr in GaN Nanotubes and the Onset of Ferrimagnetic Order
Q. Wanget al., Phys. Rev. B 73, 115411 (2006)

Ferromagnetism in Al1-xCrxN Thin Films by Density Functional Calculations
Q. Wang, et al.Phys. Rev. B 73, 115411 (2006)

Ab Initio Study of Ferromagnetism in Ga1-xCrxN Thin Film
Q. Wanget al., Phys. Rev. B 72, 045435 (2005)

Carrier-mediated Ferromagnetism in N Co-doped (Zn, Mn)O (10-10) Thin Film
Q. Wanget al.Phys. Rev. B 70, 052408 (2004)

Magnetism and Energetics of Mn-doped ZnO (10-10) Thin Film
Q. Wanget al.Phys. Rev. B 69, 233310 (2004)

First Principles Study of Ferromagnetic Coupling in Zn1-xCrxTe Thin Film
Q. Wanget al., J. Appl. Phys 97 (2005) 043904

N-doped ZnO thin films and nanowires: energetics, impurity distribution and magnetism
Q. Wang,et al., New Journal of Physics 11, 063035 (2009)

First-principles study of the effect of vacancies on magnetic properties? ofZn1-xCoxO thin films
Q. Wang, et al., J. Phys. Condens. Matter.
 12, 076002(2010)


II. C
hemical and Physical Properties and Self-assembly of Atomic Clusters

Tuning magnetic properties of Mn4 cluster with gold coating

Q. Wang, et al., Phys. Chem. Phys. Chem. 12, 1493(2010)

Probing the existence of energetically degenerate cluster isomers by chemical tagging
Q. WangAppl. Phys. Lett. 97, 223104 (2010)

Superhalogen properties of CuFn clusters
Q. Wang, et al., J. Chem. Phys. 131, 124301 (2009)

Stabilizing a 22 karat nanogolden cage
Q. Wang, et al., J. Chem. Phys. 131, 204501 (2009)

Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes
Q. Wang, et al., J. Chem. Theory Comput. 5(2), 374 (2009)

Potential of AlN Nanostructures as Hydrogen Storage Materials
Q. Wanget al., ACS NANO 3, 621 (2009)

Ligand induced ferromagnetism in ZnO nanostructures
Q. Wang, et al.J. Chem. Phys. 129, 164714 (2008)

Nitrogen-induced magnetic transition in small chromium clusters
Q. Wang, et al.,J. Chem. Phys. 119, 7124 (2003)

First Principles studies of La doped B36N36 cage
Q. Wang, et al.,Physica B 339, 105 (2003)

Structure and Stability of Magic Ar6Fe+Cluster
Q. Wang,et al.Mater. Trans. JIM, 42, 2601(2001)

Nonmetal-Metal Transition in Barium Cluster
Q. Wanget al., SolidState Communication 117, 635 (2001)

Capacitance of Magic Barium Cluster Nanomaterials
Q. Wang, et al., Scripta Mater 44, 1959(2001)

Structures of magic Ba clusters and magic Ba suboxide clusters
Q. Wang, et al.Phys. Rev. A 62, 063203(2000)

First-Principles Studies on Magnetism of Ni Clusters Coated and Alloyed with Pd
Q. Wanget al.Phys. Lett. A 267, 394 (2000)

Geometry and Electronic Structures of Magic Iron Oxide Cluster
Q. Wanget al.Phys. Rev. B 59, 12672 (1999)





http://dx.doi.org/10.1016/j.nanoen.2017.05.017