Publications Since 2011
2023
151. A topological nodal surface carbon honeycomb for sodium-ion battery anode
Dongyuan Ni, Wei Sun, Shang Gao Qian Wang*
Carbon. (IF= 10.9) 216, 118555 (2024)//pdf
150. Three-dimensional porous borocarbonitride composed of pentagonal motifs as a high-performance pyroelectric material
Changsheng Hou, Yiheng Shen, Jiaqi Xin, Yaguang Guo* Qian Wang*
Phys. Chem. Chem. Phys. (IF= 3.3) 25, 8734-8740 (2023)//pdf
149. Type-1 pentagonal tiling realized in 2D penta-SrP2 sheet
Yiheng Shen, Chenxin Zhang, Qian Wang*
J. Phys. Chem. Lett. (IF= 5.7) 14, 8734-8740 (2023)//pdf
148. Extremely large response of phonon coherence in twisted penta‐NiN2 bilayer
Chenxin Zhang, Jie Sun, Yiheng Shen, Cunzhi Zhang, Qian Wang*, Akira Yoshikawa, Yoshiyuki Kawazoe, and Puru Jena
Small (IF= 13.3) e2303295 (2023)//pdf
147. Screening 2D pyroelectric materials based on pentagonal chains with large shift current
Jiaqi Xin, Yaguang Guo*, and Qian Wang
Phys. Rev. Mater. (IF= 3.4) 7, 074001 (2023)//pdf
146. A stable trigon-based 3D carbon allotrope with ultralow lattice thermal conductivity
Muhammad Azhar Nazir, Yiheng Shen, Chenxin Zhang, Qian Wang*
J. Mater. Chem. C (IF= 6.4) 11, 10722-10729 (2023)//pdf
145. A new 3D porous metallic carbon allotrope composed of 5-7 nanoribbons as an anode material for sodium-ion batteries
Wei Sun, Dongyuan Ni, Changsheng Hou, Qian Wang*, Yoshiyuki Kawazoe, Puru Jena
J. Power Sources (IF= 9.2) 584, 233594 (2023)//pdf
144. Tuning the lattice thermal conductivity of bilayer penta-graphene by interlayer twisting
Yanyan Chen, Chenxin Zhang, Jie Sun, Dongyuan Ni, Cunzhi Zhang, and Qian Wang*
Appl. Surf. Sci. (IF= 6.7) 635, 157718 (2023)//pdf
143. A new 3D carbon allotrope composed of penta-graphene nanotubes with low lattice thermal conductivit
Yanyan Chen, Dongyuan Ni, Yiheng Shen, Chenxin Zhang, and Qian Wang*
J. Phys. Chem. Lett. (IF= 5.7) 14, 1082-1087 (2023) (Front Outside Cover) //pdf
142. Evolution of Weyl-like semi-metallicity in an all-sp2 carbon allotrope
Dongyuan Ni, Xiaoyin Li, Wei Sun, Akira Yoshikawa, Yoshiyuki Kawazoe, and Qian Wang*
J. Phys. Chem. Solids (IF= 4.0) 176, 111229 (2023)//pdf
141. Electronic and interfacial properties of a vdW heterostructure composed of penta-PdSe2 and biphenylene monolayers
Muhammad Azhar Nazir, Yiheng Shen, Arzoo Hassan, and Qian Wang*
Mater. Adv. (IF= 5.0) 4, 1566-1571 (2023)//pdf
140. PHP-graphene nanoribbon-assembled porous metallic carbon for sodium-ion battery anode with high specific capacity
Wei Sun, Dongyuan Ni, and Qian Wang*
Carbon (IF= 10.9) 202, 112 (2023)//pdf
2022
139. Ultralow Thermal Conductivity of Layered Bi2O2Se Induced by Twisting
Jie Sun, Ming Hu, Cunzhi Zhang, Ling Bai, Chenxin Zhang, Qian Wang*
Adv. Funct. Mater. (IF= 19) 32, 2209000 (2022)//pdf
138. Large second harmonic generation in a penta-CdO2 sheet exfoliated from its bulk phase
Changsheng Hou, Yiheng Shen, Qian Wang*, Y. Kawazoe, and P. Jena
J. Mater. Chem. A (IF= 14.511) 11, 167-177 (2023)//pdf
137. A penta-silicene nanoribbon-based 3D silicon allotrope with high carrier mobility and thermoelectric performance
Yiheng Shen, Dongyuan Ni, Yanyan Chen, Jie Sun, and Qian Wang*
Phys. Chem. Chem. Phys. (IF= 3.945) (2022)//pdf
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) 10, 21356 (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*
J. Mater. Chem. 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
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
electrostatic gating or nitrogen doping
Yaguang Guo, Fancy Qian Wang, Qian Wang*
Appl. Phys. Lett. (IF=3.441) 111, 073503 (2017)//pdf
69. Colossal 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 YN2 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 CO2 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 C16：A 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 FeFe3O4 by 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 Fe
Fe3O4 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
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 TiO2 clusters
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. Wang, et 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. Wang, et 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. Wang, et al., Phys. Rev. B 72, 045435 (2005)
Carrier-mediated Ferromagnetism in N Co-doped (Zn, Mn)O (10-10) Thin Film
Q. Wang, et al., Phys. Rev. B 70, 052408 (2004)
Magnetism and Energetics of Mn-doped ZnO (10-10) Thin Film
Q. Wang, et al., Phys. Rev. B 69, 233310 (2004)
First Principles Study of Ferromagnetic Coupling in Zn1-xCrxTe Thin Film
Q. Wang, et 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. Chemical 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. Wang, Appl. 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. Wang，et 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. Wang, et 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. Wang, et al., Phys. Lett. A 267, 394 (2000)
Geometry and Electronic Structures of Magic Iron Oxide Cluster
Q. Wang, et al., Phys. Rev. B 59, 12672 (1999)
http://dx.doi.org/10.1016/j.nanoen.2017.05.017