Projector augmented-wave method

Cited by (1,100)

Items 401–500 of 1,100

1. Active learning of linearly parametrized interatomic potentials
   Evgeny V. Podryabinkin, Alexander V. Shapeev · 2017 · Computational Materials Science
2. K3B6O10Cl: A New Structure Analogous to Perovskite with a Large Second Harmonic Generation Response and Deep UV Absorption Edge
   Hongping Wu, Shilie Pan, Kenneth Reinhard Poeppelmeier, Hongyi Li, Dianzeng Jia, Zhaohui Chen, Xiaoyun Fan, Yun Mo Yang, James M. Rondinelli, Haosu Luo · 2011 · Journal of the American Chemical Society
3. Continuous Germanene Layer on Al(111)
   Mickaël Derivaz, Didier Dentel, Régis Stephan, Marie-Christine Hanf, A. Mehdaoui, Philippe Sonnet, C. Pirri · 2015 · Nano Letters
4. Band structure engineering of graphene by strain: First-principles calculations
   Gui Gui, Jin Li, Jianxin Zhong · 2008 · Physical Review B
5. Efficient electrically powered CO2-to-ethanol via suppression of deoxygenation
   Xue Wang, Ziyun Wang, Francisco Pelayo García de Arquer, Cao‐Thang Dinh, Adnan Ozden, Yuguang Li, Dae‐Hyun Nam, Jun Li, Yi‐Sheng Liu, Joshua Wicks et al. · 2020 · Nature Energy
6. Theoretical investigation of magnetoelectric behavior in Bi Fe O 3
   P. Ravindran, Ravindran Vidya, Arne Kjekshus, Helmer Fjellvåg, Olle Eriksson · 2006 · Physical Review B
7. Photocatalytic Molecular Oxygen Activation by Regulating Excitonic Effects in Covalent Organic Frameworks
   Yunyang Qian, Dandan Li, Yulan Han, Hai‐Long Jiang · 2020 · Journal of the American Chemical Society
8. Elastic Properties of the Solid Electrolyte Li 7 La 3 Zr 2 O 12 (LLZO)
   Seungho Yu, Robert D. Schmidt, Regina García-Méndez, Erik G. Herbert, Nancy J. Dudney, J. Wolfenstine, Jeff S. Sakamoto, Donald J. Siegel · 2015 · Chemistry of Materials
9. The electronic structure and optical response of rutile, anatase and brookite TiO2
   M. Landmann, E. Rauls, W. G. Schmidt · 2012 · Journal of Physics Condensed Matter
10. Missing-linker metal-organic frameworks for oxygen evolution reaction
    Ziqian Xue, Kang Liu, Qinglin Liu, Yinle Li, Man‐Rong Li, Cheng‐Yong Su, Naoki Ogiwara, Hirokazu Kobayashi, Hiroshi Kitagawa, Min Liu et al. · 2019 · Nature Communications
11. Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals
    Yuanyue Liu, Boris V. Merinov, William A. Goddard · 2016 · Proceedings of the National Academy of Sciences
12. Molecular-level insights on the reactive facet of carbon nitride single crystals photocatalysing overall water splitting
    Lihua Lin, Zhiyou Lin, Jian Zhang, Xu Cai, Wei Lin, Zhiyang Yu, Xinchen Wang · 2020 · Nature Catalysis
13. Lithium Chlorides and Bromides as Promising Solid‐State Chemistries for Fast Ion Conductors with Good Electrochemical Stability
    Shuo Wang, Qiang Bai, Adelaide M. Nolan, Yunsheng Liu, Sheng Gong, Qiang Sun, Yifei Mo · 2019 · Angewandte Chemie International Edition
14. Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes
    Yuanyue Liu, Hai Yan Xiao, William A. Goddard · 2016 · Journal of the American Chemical Society
15. High‐Gain and Low‐Driving‐Voltage Photodetectors Based on Organolead Triiodide Perovskites
    Rui Dong, Yanjun Fang, Jungseok Chae, Jun Dai, Zhengguo Xiao, Qingfeng Dong, Yongbo Yuan, Andrea Centrone, Xiao Cheng Zeng, Jinsong Huang · 2015 · Advanced Materials
16. Irradiation-Induced Magnetism in Graphite: A Density Functional Study
    P. O. Lehtinen, Adam Stuart Foster, Yuchen Ma, Arkady V. Krasheninnikov, R. M. Nieminen · 2004 · Physical Review Letters
17. First-principles investigation of the very large perpendicular magnetic anisotropy at Fe | MgO and Co | MgO interfaces
    Hongxin Yang, Mairbek Chshiev, B. Diény, J. H. Lee, Aurélien Manchon, K. H. Shin · 2011 · Physical Review B
18. Nature of the Band Gap of In2O3 Revealed by First-Principles Calculations and X-Ray Spectroscopy
    Aron Walsh, Juarez L. F. Da Silva, Su‐Huai Wei, C. Körber, Andreas Klein, Louis F. J. Piper, Alex Demasi, Kevin E. Smith, G. Panaccione, Piero Torelli et al. · 2008 · Physical Review Letters
19. Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
    Yueh‐Lin Lee, Jesper Kleis, Jan Rossmeisl, Yang Shao‐Horn, Dane D. Morgan · 2011 · Energy & Environmental Science
20. Tunable band gaps in bilayer transition-metal dichalcogenides
    Ashwin Ramasubramaniam, Doron Naveh, E. Towe · 2011 · Physical Review B
21. Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
    Stephan Lany, Alex Zunger · 2005 · Physical Review B
22. Engineering oxygen vacancy on NiO nanorod arrays for alkaline hydrogen evolution
    Tong Zhang, Mengying Wu, Dong-Yang Yan, Jing Mao, Hui Liu, Wenbin Hu, Xi‐Wen Du, Tao Ling, Shi‐Zhang Qiao · 2017 · Nano Energy
23. Understanding the Role of Different Conductive Polymers in Improving the Nanostructured Sulfur Cathode Performance
    Weiyang Li, Qianfan Zhang, Guangyuan Wesley Zheng, Zhi Wei Seh, Hong‐Bin Yao, Yi Cui · 2013 · Nano Letters
24. Exceptional Tunability of Band Energy in a Compressively Strained Trilayer MoS2 Sheet
    Yeung Yu Hui, Xiaofei Liu, Wenjing Jie, Ngai Yui Chan, Jianhua Hao, Yu‐Te Hsu, Lain‐Jong Li, Wanlin Guo, Shu Ping Lau · 2013 · ACS Nano
25. Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones
    Zhenhai Wang, Xiang‐Feng Zhou, Xiaoming Zhang, Qiang Zhu, Huafeng Dong, Mingwen Zhao, Артем Ромаевич Оганов · 2015 · Nano Letters
26. XPS characterisation of in situ treated lanthanum oxide and hydroxide using tailored charge referencing and peak fitting procedures
    Martin Fleissner Sunding, Kianoosh Hadidi, Spyros Diplas, Ole Martin Løvvik, Truls Norby, Anette Eleonora Gunnæs · 2011 · Journal of Electron Spectroscopy and Related Phenomena
27. Cation Size Mismatch and Charge Interactions Drive Dopant Segregation at the Surfaces of Manganite Perovskites
    Wonyoung Lee, Jeong Woo Han, Yan Chen, Zhuhua Cai, Bilge Yildiz · 2013 · Journal of the American Chemical Society
28. Vacancy-enabled N2 activation for ammonia synthesis on an Ni-loaded catalyst
    Tian‐Nan Ye, Sang‐Won Park, Yangfan Lu, Jiang Li, Masato Sasase, Masaaki Kitano, Tomofumi Tada, Hideo Hosono · 2020 · Nature
29. Highly Polarization-Sensitive, Broadband, Self-Powered Photodetector Based on Graphene/PdSe 2 /Germanium Heterojunction
    Di Wu, Jiawen Guo, Juan Du, Congxin Xia, Longhui Zeng, Yongzhi Tian, Zhifeng Shi, Yongtao Tian, Xinjian Li, Yuen Hong Tsang et al. · 2019 · ACS Nano
30. Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
    Vladan Stevanović, Stephan Lany, Xiuwen Zhang, Alex Zunger · 2012 · Physical Review B
31. Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues
    Menghao Wu, Xiao Cheng Zeng · 2016 · Nano Letters
32. Carbon nitride with simultaneous porous network and O-doping for efficient solar-energy-driven hydrogen evolution
    Zhen‐Feng Huang, Jiajia Song, Lun Pan, Ziming Wang, Xue‐Qiang Zhang, Ji-Jun Zou, Wenbo Mi, Xiangwen Zhang, Li Wang · 2015 · Nano Energy
33. Carbon impurities and the yellow luminescence in GaN
    John L. Lyons, Anderson Janotti, Chris G. Van de Walle · 2010 · Applied Physics Letters
34. Gram-Scale Aqueous Synthesis of Stable Few-Layered 1T-MoS 2 : Applications for Visible-Light-Driven Photocatalytic Hydrogen Evolution
    Qin Liu, Xiuling Li, Qun He, Adnan Khalil, Daobin Liu, Ting Xiang, Xiaojun Wu, Li Song · 2015 · Small
35. Atomically dispersed iron hydroxide anchored on Pt for preferential oxidation of CO in H2
    Lina Cao, Wei Liu, Qiquan Luo, Ruoting Yin, Bing Wang, Jonas Weissenrieder, Markus Soldemo, Huan Yan, Yue Lin, Zhihu Sun et al. · 2019 · Nature
36. An anomalous Hall effect in altermagnetic ruthenium dioxide
    Zexin Feng, Xiaorong Zhou, Libor Šmejkal, Lei Wu, Zengwei Zhu, Huixin Guo, Rafael González‐Hernández, Xiaoning Wang, Han Yan, Peixin Qin et al. · 2022 · Nature Electronics
37. The role of Cu1–O3 species in single-atom Cu/ZrO2 catalyst for CO2 hydrogenation
    Huibo Zhao, Ruofan Yu, Sicong Ma, Kaizhuang Xu, Yang Chen, Kun Jiang, Yuan Fang, Caixia Zhu, Xiaochen Liu, Yu Tang et al. · 2022 · Nature Catalysis
38. Experimental Observation of Redox-Induced Fe–N Switching Behavior as a Determinant Role for Oxygen Reduction Activity
    Qingying Jia, Nagappan Ramaswamy, Hasnain Hafiz, Urszula Tylus, Kara Strickland, Gang Wu, B. Barbiellini, Arun Bansil, Edward F. Holby, Piotr Zelenay et al. · 2015 · ACS Nano
39. Self-consistent phonon calculations of lattice dynamical properties in cubic <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>SrTiO</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:math> with first-principles anharmonic force constants
    Tadano, Terumasa, Tsuneyuki, Shinji · 2015 · Physical Review B
40. Identification and design principles of low hole effective mass p-type transparent conducting oxides
    Geoffroy Hautier, Anna Miglio, Gerbrand Ceder, Gian‐Marco Rignanese, Xavier Gonze · 2013 · Nature Communications
41. Control of electronic properties of 2D carbides (MXenes) by manipulating their transition metal layers
    Babak Anasori, Chenyang Shi, Eun Ju Moon, Yu Xie, Cooper Augustus Voigt, Paul R. C. Kent, Steven J. May, Simon J. L. Billinge, Michel W. Barsoum, Yury G. Gogotsi · 2016 · Nanoscale Horizons
42. Universal fragment descriptors for predicting properties of inorganic crystals
    Olexandr Isayev, Corey Oses, Cormac Toher, Eric Gossett, Stefano Curtarolo A, Alexander Tropsha · 2017 · Nature Communications
43. Reconstructed covalent organic frameworks
    Weiwei Zhang, Linjiang Chen, Sheng Dai, Chengxi Zhao, Cheng Ma, Lei Wei, Minghui Zhu, Samantha Yu-ling Chong, Haofan Yang, Lunjie Liu et al. · 2022 · Nature
44. Electrical tuning of valley magnetic moment through symmetry control in bilayer MoS2
    Sanfeng Wu, Jason Ross, Gui‐Bin Liu, Grant Aivazian, Aaron M. Jones, Zaiyao Fei, Wenguang Zhu, Di Xiao, Wang Yao, David Henry Cobden et al. · 2013 · Nature Physics
45. Giant Enhancement of the Optical Second-Harmonic Emission of WSe2 Monolayers by Laser Excitation at Exciton Resonances
    Gang Wang, X. Marie, Iann C. Gerber, T. Amand, Delphine Lagarde, Louis Bouet, M. Vidal, A. Balocchi, Bernhard Urbaszek · 2015 · Physical Review Letters
46. Hybrid density functional study of structural and electronic properties of functionalized Ti n + 1 X n ( X = C , N) monolayers
    Yu Xie, Paul R. C. Kent · 2013 · Physical Review B
47. Highly Efficient and Exceptionally Durable CO 2 Photoreduction to Methanol over Freestanding Defective Single-Unit-Cell Bismuth Vanadate Layers
    Shan Gao, Bingchuan Gu, Xingchen Jiao, Yongfu Sun, Xiaolong Zu, Fan Yang, Wenguang Zhu, Chengming Wang, Zimou Feng, Bangjiao Ye et al. · 2017 · Journal of the American Chemical Society
48. Engineering Coexposed {001} and {101} Facets in Oxygen-Deficient TiO 2 Nanocrystals for Enhanced CO 2 Photoreduction under Visible Light
    Lianjun Liu, Yuqiu Jiang, Huilei Zhao, Jiatang Chen, Jianli Cheng, Kesong Yang, Ying Li · 2015 · ACS Catalysis
49. Se-Doping Activates FeOOH for Cost-Effective and Efficient Electrochemical Water Oxidation
    Shuai Niu, Wenjie Jiang, Zengxi Wei, Tang Tang, Jianmin Ma, Jin‐Song Hu, Li‐Jun Wan · 2019 · Journal of the American Chemical Society
50. N-doped graphene as catalysts for oxygen reduction and oxygen evolution reactions: Theoretical considerations
    Mingtao Li, Lipeng Zhang, Quan Xu, Jianbing Niu, Zhenhai Xia · 2014 · Journal of Catalysis
51. Projector augmented wave method:ab initio molecular dynamics with full wave functions
    Peter E. Blöchl, Clemens J. Först, Johannes Kästner · 2003 · Bulletin of Materials Science
52. Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide
    Avinash P. Nayak, Swastibrata Bhattacharyya, Jie Zhu, Jin Liu, Xiang Xia Wu, Tribhuwan Pandey, Changqing Jin, Abhishek Kumar Singh, Deji Akinwande, Jung‐Fu Lin · 2014 · Nature Communications
53. Unique Thickness-Dependent Properties of the van der Waals Interlayer Antiferromagnet MnBi 2 Te 4 Films
    Mikhail M. Otrokov, I. P. Rusinov, M. Blanco-Rey, Martin W. G. Hoffmann, A. Yu. Vyazovskaya, Sergey V. Eremeev, A. Ernst, Pedro Miguel Echenique, A. Arnau, Evgueni V. Chulkov · 2019 · Physical Review Letters
54. Defect Engineering in Two Common Types of Dielectric Materials for Electromagnetic Absorption Applications
    Bin Quan, Wenhao Shi, Samuel Jun Hoong Ong, Xiaochi Lu, Luyuan Paul Wang, Guangbin Ji, Yufeng Guo, Lirong Zheng, Zhichuan Jason Xu · 2019 · Advanced Functional Materials
55. Freestanding crystalline oxide perovskites down to the monolayer limit
    Dianxiang Ji, Songhua Cai, Tula R. Paudel, Haoying Sun, Chunchen Zhang, Lu Han, Yifan Wei, Yipeng Zang, Min Gu, Yi Zhang et al. · 2019 · Nature
56. Ultra-high open-circuit voltage of tin perovskite solar cells via an electron transporting layer design
    Xianyuan Jiang, Fei Wang, Qi Wei, Hansheng Li, Yuequn Shang, Wenjia Zhou, Cheng Wang, Peihong Cheng, Qi Chen, Liwei Chen et al. · 2020 · Nature Communications
57. Hybrid Graphene and Graphitic Carbon Nitride Nanocomposite: Gap Opening, Electron–Hole Puddle, Interfacial Charge Transfer, and Enhanced Visible Light Response
    Aijun Du, Stefano Sanvito, Zhen Li, Dawei Wang, Yan Jiao, Ting Liao, Qiao Sun, Yun Hau Ng, Zhonghua Zhu, Rose Amal et al. · 2012 · Journal of the American Chemical Society
58. Deriving Carbon Atomic Chains from Graphene
    Chuanhong Jin, Haiping Lan, Lian‐Mao Peng, Kazu Suenaga, Sumio Iijima · 2009 · Physical Review Letters
59. Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
    Xiang‐Feng Zhou, Xiao Yi Dong, Артем Ромаевич Оганов, Qiang Zhu, Yongjun Tian, Hui‐Tian Wang · 2014 · Physical Review Letters
60. Hybrid functional studies of the oxygen vacancy in TiO 2
    Anderson Janotti, Joel Basile Varley, Patrick Rinke, Naoto Umezawa, Georg Kresse, Chris G. Van de Walle · 2010 · Physical Review B
61. Hybrid functionals applied to rare-earth oxides: The example of ceria
    Juarez L. F. Da Silva, Maria Veronica Ganduglia-Pirovano, Joachim Sauer, Veronika Bayer, Georg Kresse · 2007 · Physical Review B
62. Lithiophilicity chemistry of heteroatom-doped carbon to guide uniform lithium nucleation in lithium metal anodes
    Xiang Chen, Xiaoru Chen, Tingzheng Hou, Bo‐Quan Li, Xin‐Bing Cheng, Rui Zhang, Qiang Zhang · 2019 · Science Advances
63. Approaching the quantum limit in two-dimensional semiconductor contacts
    Weisheng Li, Xiaoshu Gong, Zhihao Yu, Liang Ma, Wenjie Sun, Si Jian Gao, Çağıl Köroğlu, Wenfeng Wang, Lei Liu, Taotao Li et al. · 2023 · Nature
64. DeePMD-kit v2: A software package for deep potential models
    Jinzhe Zeng, Duo Zhang, Denghui Lu, Pinghui Mo, Zeyu Li, Yixiao Chen, Marián Rynik, Liang Huang, Ziyao Li, Shaochen Shi et al. · 2023 · The Journal of Chemical Physics
65. Role of self-trapping in luminescence and p -type conductivity of wide-band-gap oxides
    Joel Basile Varley, Anderson Janotti, Cesare Franchini, Chris G. Van de Walle · 2012 · Physical Review B
66. Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidation
    Xianbiao Fu, Jakob Bruun Pedersen, Yuanyuan Zhou, Mattia Saccoccio, Shaofeng Li, Rokas Sažinas, Katja Li, Suzanne Zamany Andersen, Aoni Xu, Niklas H. Deissler et al. · 2023 · Science
67. Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction
    Kang Liu, Junwei Fu, Yiyang Lin, Tao Luo, Ganghai Ni, Hongmei Li, Zhang Lin, Min Liu · 2022 · Nature Communications
68. Electronic and optical properties of Cu2ZnSnS4 and Cu2ZnSnSe4
    Clas Persson · 2010 · Journal of Applied Physics
69. Structural evolution of atomically dispersed Pt catalysts dictates reactivity
    Leo DeRita, Joaquin Resasco, Sheng Dai, Alexey Boubnov, Ho Viet Thang, Adam S. Hoffman, Insoo Ro, George W. Graham, Simon R. Bare, Gianfranco Pacchioni et al. · 2019 · Nature Materials
70. Covalency competition dominates the water oxidation structure–activity relationship on spinel oxides
    Yuanmiao Sun, Hanbin Liao, Jiarui Wang, Bo Chen, Shengnan Sun, Samuel Jun Hoong Ong, Shibo Xi, Caozheng Diao, Yonghua Du, Jiaou Wang et al. · 2020 · Nature Catalysis
71. The relation between ductility and stacking fault energies in Mg and Mg–Y alloys
    Stefanie Sandlöbes, Martin Friák, Stefan Zaefferer, Alec Lindsay Ward Dick, Sang Bum Yi, Dietmar Letzig, Zongrui Pei, Li Zhu, Jörg Neugebauer, Dierk Raabe · 2012 · Acta Materialia
72. Coordination of Atomic Co–Pt Coupling Species at Carbon Defects as Active Sites for Oxygen Reduction Reaction
    Longzhou Zhang, Julia Melisande Theresa Agatha Fischer, Yi Alec Jia, Xuecheng Yan, Wei Xu, Xiyang Wang, Jun Chen, Dongjiang Yang, Hongwei Liu, Linzhou Zhuang et al. · 2018 · Journal of the American Chemical Society
73. High thermoelectric performance in low-cost SnS 0.91 Se 0.09 crystals
    Wenke He, Dongyang Wang, Haijun Wu, Yu Xiao, Yang Zhang, Dongsheng He, Yue Feng, Yu‐Jie Hao, Jinfeng Dong, Raju Chetty et al. · 2019 · Science
74. Effect of Epitaxial Strain on the Spontaneous Polarization of Thin Film Ferroelectrics
    Claude Ederer, Nicola A. Spaldin · 2005 · Physical Review Letters
75. Thermal and electrical conductivity of iron at Earth’s core conditions
    Monica Pozzo, Christopher J. Davies, David Gubbins, Dario Alfè · 2012 · Nature
76. Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
    Liang Yu, Xiulian Pan, Xiaoming Cao, P. Hu, Xinhe Bao · 2011 · Journal of Catalysis
77. Accurate surface and adsorption energies from many-body perturbation theory
    Laurids Schimka, Judith Harl, Alessandro Stroppa, Andreas Grüneis, Martijn Marsman, Florian Mittendorfer, Georg Kresse · 2010 · Nature Materials
78. Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
    Marc Torrent, Francois Jollet, François Bottin A, Gilles Zérah A, Xavier Gonze · 2007 · Computational Materials Science
79. Robust isothermal electric control of exchange bias at room temperature
    Xi He, Yi Wang, Ning Wu, Anthony N. Caruso, E. Vescovo, K. D. Belashchenko, P. A. Dowben, Christian Binek · 2010 · Nature Materials
80. CO Oxidation on Supported Single Pt Atoms: Experimental and ab Initio Density Functional Studies of CO Interaction with Pt Atom on θ-Al2O3(010) Surface
    Melanie Moses‐DeBusk, Mina Yoon, Lawrence F. Allard, David R. Mullins, Zili Wu, Xiaofan Yang, Gabriel M. Veith, G. Malcolm Stocks, Chaitanya Kumar Narula · 2013 · Journal of the American Chemical Society
81. Enhanced Electrocatalysis for Energy‐Efficient Hydrogen Production over CoP Catalyst with Nonelectroactive Zn as a Promoter
    Tingting Liu, Danni Liu, Fengli Qu, Dengxing Wang, Ling Zhang, Ruixiang Ge, Shuai Hao, Yongjun Ma, Gu Du, Abdullah Mohamed Asiri et al. · 2017 · Advanced Energy Materials
82. Direct observation of local atomic order in a metallic glass
    Akihiko Hirata, Pengfei Guan, Takeshi Fujita, Yoshihiko Hirotsu, Akihisa Inoue, Alain Reza Yavari, Toshio Sakurai Toshio Sakurai, Mingwei W. Chen · 2010 · Nature Materials
83. Ultrahigh strength and ductility in newly developed materials with coherent nanolamellar architectures
    Lei Fan, Tao Yang, Yilu Zhao, Junhua Luan, Gang Zhou, Hao Wang, Zengbao Jiao, C.T. Liu · 2020 · Nature Communications
84. Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
    Kurt Lejaeghere, Véronique Van Speybroeck, Guido VAN OOST, S. Cottenier · 2013 · Critical reviews in solid state and materials sciences/CRC critical reviews in solid state and materials sciences
85. Stability-limiting heterointerfaces of perovskite photovoltaics
    Shaun Tan, Tianyi Huang, İlhan Yavuz, Rui Wang, Tae Woong Yoon, Mingjie Xu, Qiyu Xing, Keonwoo Park, Do Kyung Lee, Chung‐Hao Chen et al. · 2022 · Nature
86. Two-dimensional layered transition metal disulphides for effective encapsulation of high-capacity lithium sulphide cathodes
    Zhi Wei Seh, Jung Ho Yu, Weiyang Li, Po‐Chun Hsu, Haotian Wang, Yongming Sun, Hong‐Bin Yao, Qianfan Zhang, Yi Cui · 2014 · Nature Communications
87. Intercalation-conversion hybrid cathodes enabling Li–S full-cell architectures with jointly superior gravimetric and volumetric energy densities
    Weijiang Xue, Zhe Shi, Liumin Suo, Chao Wang, Ziqiang Wang, Haozhe Wang, Kang Pyo So, Andrea Maurano, Daiwei Yu, Yuming Chen et al. · 2019 · Nature Energy
88. Ultrathin Surface Coating of Nitrogen‐Doped Graphene Enables Stable Zinc Anodes for Aqueous Zinc‐Ion Batteries
    Jiahui Zhou, Man Xie, Feng Wu, Mei Yang, Yutong Hao, Ruling Huang, Guangling Wei, Anni Liu, Li Li, Renjie Chen · 2021 · Advanced Materials
89. Core‐Protected Platinum Monolayer Shell High‐Stability Electrocatalysts for Fuel‐Cell Cathodes
    Sasaki, Kotaro, Naohara, Hideo, Cai, Yun, Choi, Yong Man, Liu, Ping, Vukmirovic, Miomir B., Wang, Jia X., Adzic, Radoslav R. · 2010 · Angewandte Chemie International Edition
90. Borophene: A promising anode material offering high specific capacity and high rate capability for lithium-ion batteries
    Haoran Jiang, Ziheng Lu, Maochun Wu, Francesco Ciucci A, Tianshou S. Zhao · 2016 · Nano Energy
91. Linkage-engineered donor–acceptor covalent organic frameworks for optimal photosynthesis of hydrogen peroxide from water and air
    Ruoyang Liu, Yongzhi Chen, Hongde Yu, Miroslav Položij, Yuanyuan Guo, Tze Chien Sum, Thomas Heine, Donglin Jiang · 2024 · Nature Catalysis
92. Oxygen Defects in Phosphorene
    Angelo Ziletti, Alexandra Carvalho, David K Campbell, D. F. Coker, A. H. Castro Neto · 2015 · Physical Review Letters
93. Engineering Cobalt Defects in Cobalt Oxide for Highly Efficient Electrocatalytic Oxygen Evolution
    Rongrong Zhang, Yong‐Chao Zhang, Lun Pan, Guoqiang Shen, Nasir Mahmood, Yuhang Ma, Yang Shi, Wenyan Jia, Li Wang, Xiangwen Zhang et al. · 2018 · ACS Catalysis
94. Oxygen Vacancy Promoted O 2 Activation over Perovskite Oxide for Low-Temperature CO Oxidation
    Ji Yang, Siyu Hu, Yarong Fang, Son Hoang, Li Li, Weiwei Yang, Zhenfeng Liang, Jian Feng Wu, Jinpeng Hu, Wen Xiao et al. · 2019 · ACS Catalysis
95. The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy
    Juan‐Jesús Velasco‐Vélez, Chenghao Wu, Tod A. Pascal, Liwen F. Wan, Jinghua Guo, David Prendergast, Miquel Salmerón · 2014 · Science
96. Advanced rechargeable aluminium ion battery with a high-quality natural graphite cathode
    Di‐Yan Wang, Chuan‐Yu Wei, Meng‐Chang Lin, Chun‐Jern Pan, Hung‐Lung Chou, Hsin-An Chen, Ming Gong, Yingpeng Wu, Chunze Yuan, Michael Angell et al. · 2017 · Nature Communications
97. Interfacing nickel nitride and nickel boosts both electrocatalytic hydrogen evolution and oxidation reactions
    Fuzhan Song, Wei Li, Jiaqi Yang, Guan‐Qun Han, Peilin Liao, Yujie Sun · 2018 · Nature Communications
98. Two-Dimensional Ir Cluster Lattice on a Graphene Moiré on Ir(111)
    Alpha T. N’Diaye, Sebastian Bleikamp, Peter J. Feibelman, Thomas Michely · 2006 · Physical Review Letters
99. Structure of Silicene Grown on Ag(111)
    Chun‐Liang Lin, Ryuichi Arafune, Kazuaki Kawahara, Noriyuki Tsukahara, Emi Minamitani, Yousoo Kim, N. Takagi, Maki Kawai · 2012 · Applied Physics Express
100. Strain and structure heterogeneity in MoS2 atomic layers grown by chemical vapour deposition
     Zheng Liu, Matin Amani, Sina Najmaei, Quan Xu, Xiaolong Zou, Wu Zhou, Ting Yu, Caiyu Qiu, A. Glen Birdwell, FRANK J. CROWNE et al. · 2014 · Nature Communications