Projector augmented-wave method

Cited by (1,100)

Items 201–300 of 1,100

1. Hybrid Dion–Jacobson 2D Lead Iodide Perovskites
   Lingling Mao, Weijun Ke, Laurent Pédesseau, Yilei Wu, Claudine Katan, Jacky Even, Michael R. Wasielewski, Constantinos C. Stoumpos, Mercouri G. Kanatzidis · 2018 · Journal of the American Chemical Society
2. Coupled molybdenum carbide and reduced graphene oxide electrocatalysts for efficient hydrogen evolution
   Ji-Sen Li, Yu Wang, Chunhui Liu, Shun‐Li Li, Yuguang Wang, Long‐Zhang Dong, Zhihui H. Dai, Yafei Li, Ya‐Qian Lan · 2016 · Nature Communications
3. MoS 2 Nanoribbons: High Stability and Unusual Electronic and Magnetic Properties
   Yafei Li, Zhen Ping Zhou, Shengbai Zhang, Zhongfang Chen · 2008 · Journal of the American Chemical Society
4. Graphene-like silicon nanoribbons on Ag(110): A possible formation of silicene
   B. Aufray, Abdelkader Kara, S. Vizzini, Hamid Oughaddou, Christel Leandri, B. Ealet, GUY LE LAY · 2010 · Applied Physics Letters
5. Metal-Free Single Atom Catalyst for N 2 Fixation Driven by Visible Light
   Chongyi Ling, Xianghong Niu, Qiang Li, Aijun Du, Jinlan Wang · 2018 · Journal of the American Chemical Society
6. Self-assembled monolayers direct a LiF-rich interphase toward long-life lithium metal batteries
   Yujing Liu, X. Tao, Yao Wang, Chi Jiang, Cong Ma, O. Sheng, Gong-Xun Lu, X. Lou · 2022 · Science
7. Highly Fluorinated Interphases Enable High-Voltage Li-Metal Batteries
   Xiulin Fan, Long Chen, Xiao Yuan Ji, Tao Deng, Singyuk Hou, Ji Chen, Jing Zheng, Fei Wang, Jianjun Jiang, Kang Xu et al. · 2017 · Chem
8. Dielectric properties of hexagonal boron nitride and transition metal dichalcogenides: from monolayer to bulk
   Akash A. Laturia, Maarten L. Van de Put, William G. Vandenberghe · 2018 · npj 2D Materials and Applications
9. Single-Atom Vacancy Defect to Trigger High-Efficiency Hydrogen Evolution of MoS 2
   Xin Wang, Yuwei Zhang, Haonan Si, Qinghua Zhang, Jing Wu, Gao Li, Xiaofu Wei, Yu Feng Sun, Qingliang Liao, Zheng Zhang et al. · 2020 · Journal of the American Chemical Society
10. Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
    Thomas A. Manz, Nidia Gabaldon Limas · 2016 · RSC Advances
11. Cs V 3 Sb 5 : A Z 2 Topological Kagome Metal with a Superconducting Ground State
    Brenden R. Ortiz, Samuel M. L. Teicher, Yong Hu, Julia L. Zuo, Paul M. Sarte, Emily C. Schueller, Milinda Abeykoon, Matthew Krogstad, Stephan Rosenkranz, R. Osborn et al. · 2020 · Physical Review Letters
12. The Role of Oxygen during Thermal Reduction of Graphene Oxide Studied by Infrared Absorption Spectroscopy
    Müge Açık, Geunsik Lee, Cecilia Mattevi, Adam R. Pirkle, Robert Milo Wallace, Manish Chhowalla, K. Cho, Yves Jean Chabal · 2011 · The Journal of Physical Chemistry C
13. Large In-Plane and Vertical Piezoelectricity in Janus Transition Metal Dichalchogenides
    Liang Dong, Jun Lou, Vivek B. Shenoy · 2017 · ACS Nano
14. Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene
    Xihong Peng, Qun Wei, Andrew Copple · 2014 · Physical Review B
15. Ionic high-pressure form of elemental boron
    Артем Ромаевич Оганов, Jiuhua Chen, Carlo Gatti, Yanzhang Ma, Yanming Ma, Colin W. Glass, Zhenxian Liu, Tony Yu, Oleksandr O. Kurakevych, Vladimir L. Solozhenko · 2009 · Nature
16. Implementation and performance of the frequency-dependent GW method within the PAW framework
    Maxim Shishkin, Georg Kresse · 2006 · Physical Review B
17. Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity
    Feng Peng, Ying Sun, Chris J. Pickard, Richard J. Needs, Qiang Wu, Yanming Ma · 2017 · Physical Review Letters
18. Tri-s-triazine-Based Crystalline Graphitic Carbon Nitrides for Highly Efficient Hydrogen Evolution Photocatalysis
    Lihua Lin, Honghui Ou, Yongfan Zhang, Xinchen Wang · 2016 · ACS Catalysis
19. Porous Graphene as the Ultimate Membrane for Gas Separation
    De‐en Jiang, Valentino R. Cooper, Sheng Dai · 2009 · Nano Letters
20. Weyl semimetal phase in the non-centrosymmetric compound TaAs
    Yang, L. X., Liu, Z. K., Sun, Y., Peng, H., Yang, H. F., Zhang, T., Zhou, B., Zhang, Y., Guo, Y. F., Rahn, M. et al. · 2015 · Nature Physics
21. Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI 3
    Michael A. McGuire, Hemant Dixit, Valentino R. Cooper, Brian C. Sales · 2014 · Chemistry of Materials
22. All-temperature batteries enabled by fluorinated electrolytes with non-polar solvents
    Fan, Xiulin, Ji, Xiao, Chen, Long, Chen, Ji, Deng, Tao, Han, Fudong, Yue, Jie, Piao, Nan, Wang, Ruixing, Zhou, Xiuquan et al. · 2019 · Nature Energy
23. Electrochemical Ammonia Synthesis via Nitrogen Reduction Reaction on a MoS 2 Catalyst: Theoretical and Experimental Studies
    Ling Zhang, Xuqiang Ji, Xiang Zhong Ren, Yongjun Ma, Xifeng Shi, Ziqi Tian, Abdullah Mohamed Asiri, Liang Chen, Bo Tang, Xuping Sun · 2018 · Advanced Materials
24. Field-effect transistors made from solution-grown two-dimensional tellurene
    Yixiu Wang, Gang Qiu, Ruoxing Wang, Shouyuan Huang, Qingxiao Wang, Yuanyue Liu, Yuchen Du, William A. Goddard, Moon Jae Kim, Xianfan Xu et al. · 2018 · Nature Electronics
25. DFT-D3 Study of Some Molecular Crystals
    Jonas Moellmann, Stefan Grimme · 2014 · The Journal of Physical Chemistry C
26. Understanding the Anchoring Effect of Two-Dimensional Layered Materials for Lithium–Sulfur Batteries
    Qianfan Zhang, Yapeng Wang, Zhi Wei Seh, Zhongheng Fu, Ruifeng Zhang, Yi Cui · 2015 · Nano Letters
27. Mechanical properties of atomically thin boron nitride and the role of interlayer interactions
    Aleksey Falin, Qiran Cai, Elton J. G. Santos, Declan Scullion, Dong Qian, Rui Zhang, Zhi Yang, Shaoming Huang, Kenji Watanabe, Takashi Taniguchi et al. · 2017 · Nature Communications
28. Consistent structures and interactions by density functional theory with small atomic orbital basis sets
    Stefan Grimme, Jan Gerit Brandenburg, Christoph Bannwarth, Andreas Hansen · 2015 · The Journal of Chemical Physics
29. Ultrathin bismuth nanosheets from in situ topotactic transformation for selective electrocatalytic CO2 reduction to formate
    Na Han, Yu Wang, Hui Yang, Jun Deng, Jinghua Wu, Yafei Li, Yanguang Li · 2018 · Nature Communications
30. Performance and Cost Assessment of Machine Learning Interatomic Potentials
    Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Cśanyi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood et al. · 2020 · The Journal of Physical Chemistry A
31. Precision and efficiency in solid-state pseudopotential calculations
    Prandini, Gianluca, Marrazzo, Antimo, Castelli, Ivano E., Mounet, Nicolas, Marzari, Nicola · 2018 · npj Computational Materials
32. Superconductive sodalite-like clathrate calcium hydride at high pressures
    Hui Wang, John S. Tse, Kaori Tanaka, Toshiaki Iitaka, Yanming Ma · 2012 · Proceedings of the National Academy of Sciences
33. Atomic Level Structure in Multicomponent Bulk Metallic Glass
    Y. Q. Cheng, Evan Ma, H. W. Sheng · 2009 · Physical Review Letters
34. Fully unconstrained noncollinear magnetism within the projector augmented-wave method
    D. Hobbs, Georg Kresse, J. Häfner · 2000 · Physical review. B, Condensed matter
35. Optimizing Binding Energies of Key Intermediates for CO 2 Hydrogenation to Methanol over Oxide-Supported Copper
    Shyam P. Kattel, Binhang Yan, Yixiong Yang, Jingguang G. Chen, Ping Liu · 2016 · Journal of the American Chemical Society
36. The Role of Intrinsic Defects in Methylammonium Lead Iodide Perovskite
    Jongseob Kim, Sung‐Hoon Lee, Jung-Hoon Lee, Ki‐Ha Hong · 2014 · The Journal of Physical Chemistry Letters
37. Exploration of pyrazine-embedded antiaromatic polycyclic hydrocarbons generated by solution and on-surface azomethine ylide homocoupling
    Xiaoye Wang, Marcus Richter, Yuanqing He, Jonas Björk, Alexander Riss, Raju Rajesh, Manuela Garnica, Felix Hennersdorf, Jan J. Weigand, Akimitsu Narita et al. · 2017 · Nature Communications
38. Insights into the Influence of CeO 2 Crystal Facet on CO 2 Hydrogenation to Methanol over Pd/CeO 2 Catalysts
    Feng Jiang, Shanshan Wang, Bing Liu, Jie Liu, Li Wang, Yang Sean Xiao, Yuebing Xu, Xiaohao Liu · 2020 · ACS Catalysis
39. Active hydrogen boosts electrochemical nitrate reduction to ammonia
    Kui Fan, Wenfu Xie, Jinze Li, Yining Sun, Pengcheng Xu, Yang Tang, Zhenhua Li, Mingfei Shao · 2022 · Nature Communications
40. Large-Area Epitaxial Monolayer MoS2
    Dumitru Dumcenco, Dmitry Ovchinnikov, Kolyo Marinov, Predrag Lazić, Marco Gibertini, Nicola Marzari, Oriol Lopez-Sanchez, Yen‐Cheng Kung, Daria Krasnozhon, Mingwei W. Chen et al. · 2015 · ACS Nano
41. Recent developments in the ABINIT software package
    Xavier Gonze, Francois Jollet, Flavio Abreu Araujo, Donat J. Adams, Bernard Amadon, Thomas Applencourt, Christophe Audouze, J.-M. Beuken, Jordan Bieder, A. Bokhanchuk et al. · 2016 · Computer Physics Communications
42. A 3.8-V earth-abundant sodium battery electrode
    Prabeer Barpanda, Gosuke Oyama, Shin‐ichi Nishimura, Sai‐Cheong Chung, Atsuo Yamada · 2014 · Nature Communications
43. Highly Oriented Low-Dimensional Tin Halide Perovskites with Enhanced Stability and Photovoltaic Performance
    Yuqin Liao, Hefei Liu, Wenjia Zhou, Dongwen Yang, Yuequn Shang, Zhifang Shi, Binghan Li, Xianyuan Jiang, Lijun Zhang, Li Na Quan et al. · 2017 · Journal of the American Chemical Society
44. Ampere-level current density ammonia electrochemical synthesis using CuCo nanosheets simulating nitrite reductase bifunctional nature
    Jia-Yi Fang, Qizheng Zheng, Yao‐Yin Lou, Kuangmin Zhao, Sheng-Nan Hu, Guang Li, Ouardia Akdim, Xiaoyang Jerry Huang, Shi‐Gang Sun · 2022 · Nature Communications
45. A single iron site confined in a graphene matrix for the catalytic oxidation of benzene at room temperature
    Dehui Deng, Xiaoqi Chen, Liang Yu, Xing Yang Wu, Qingfei Liu, Yun Liu, Huaixin Yang, Huanfang Tian, Yongfeng Hu, Peipei Du et al. · 2015 · Science Advances
46. Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy
    A.J. Zaddach, Changning Niu, Carl C. Koch, Douglas L. Irving · 2013 · JOM
47. Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells
    Jun Dai, Xiao Cheng Zeng · 2014 · The Journal of Physical Chemistry Letters
48. Cobalt carbide nanoprisms for direct production of lower olefins from syngas
    Liangshu Zhong, Fei Yu, Yunlei An, Yonghui Zhao, Yuhan Sun, Zhengjia Li, Tiejun Lin, Yanjun Lin, Xingzhen Qi, Yuanyuan Dai et al. · 2016 · Nature
49. Promoting nitrogen electroreduction to ammonia with bismuth nanocrystals and potassium cations in water
    Yuchen Hao, Yu Guo, Li‐Wei Chen, Miao Shu, Xinyu Wang, Tong-An Bu, Wenyan Gao, Nan Zhang, Xin Su, Xiao Feng et al. · 2019 · Nature Catalysis
50. Superstructure control of first-cycle voltage hysteresis in oxygen-redox cathodes
    Robert Alexander House, Urmimala Maitra, Miguel A. Pérez‐Osorio, Juan G. Lozano, Liyu Jin, James W. Somerville, L.-C. Duda, Abhishek Nag, Andrew C. Walters, Ke‐Jin Zhou et al. · 2019 · Nature
51. Mechanism of Hydrogen Evolution Reaction on 1T-MoS 2 from First Principles
    Qing Hua Tang, De‐en Jiang · 2016 · ACS Catalysis
52. Transparent dense sodium
    Yanming Ma, M. I. Eremets, Артем Ромаевич Оганов, Yu Xie, Ivan Trojan, Sergey A. Medvedev, Andriy O. Lyakhov, Mario Valle, Vitali B. Prakapenka · 2009 · Nature
53. Challenges for Na-ion Negative Electrodes
    V. L. Chevrier, Gerd Ceder · 2011 · Journal of The Electrochemical Society
54. Lithium Diffusion in Graphitic Carbon
    Kristin Aslaug Persson, Vijay Anand Sethuraman, Laurence J. Hardwick, Yoyo Hinuma, Ying Shirley Meng, Anton Van der Ven, Venkat Srinivasan, Robert M. Kostecki, Gerbrand Ceder · 2010 · The Journal of Physical Chemistry Letters
55. Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries
    Eric McCalla, Artem M. Abakumov, Matthieu Saubanère, Dominique Foix, Erik J. Berg, Gwenaëlle Rousse, Marie‐Liesse Doublet, D. Gonbeau, Petr Novák, Gustaaf Van TENDELOO et al. · 2015 · Science
56. Precise tuning in platinum-nickel/nickel sulfide interface nanowires for synergistic hydrogen evolution catalysis
    Wang, Pengtang, Zhang, Xu, Zhang, Jin, Wan, Sheng, Guo, Shaojun, Lu, Gang, Yao, Jianlin, Huang, Xiaoqing · 2017 · Nature Communications
57. Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals
    Jin‐Xun Liu, Danielle Richards, Nirala Singh, Bryan R. Goldsmith · 2019 · ACS Catalysis
58. From DFT to machine learning: recent approaches to materials science–a review
    Schleder, Gabriel R, Padilha, Antonio C M, Acosta, Carlos Mera, Costa, Marcio, Fazzio, Adalberto · 2019 · Journal of Physics: Materials
59. Accelerating materials property predictions using machine learning
    Ghanshyam Pilania, Chenchen Wang, Xun Jiang, Sanguthevar Rajasekaran, Ramamurthy Ramprasad · 2013 · Scientific Reports
60. Selective electrocatalytic synthesis of urea with nitrate and carbon dioxide
    Chade Lv, Lixiang Zhong, Hengjie Liu, Zhiwei Fang, Chunshuang Yan, Mengxin Chen, Yi Kong, Carmen Lee, Daobin Liu, Shuzhou Li et al. · 2021 · Nature Sustainability
61. Small Photocarrier Effective Masses Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A Density Functional Analysis
    Giacomo Giorgi, Jun‐ichi Fujisawa, Hiroshi Segawa, Koichi Yamashita · 2013 · The Journal of Physical Chemistry Letters
62. Sub-10 nm rutile titanium dioxide nanoparticles for efficient visible-light-driven photocatalytic hydrogen production
    Landong Li, Junqing Yan, Tuo Wang, Zhi‐Jian Zhao, Jian Zhang, Jinlong Gong, Naijia Guan · 2015 · Nature Communications
63. Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites
    Riley E. Brandt, Vladan Stevanović, David S. Ginley, Tonio Buonassisi · 2015 · MRS Communications
64. Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys
    Jun Cai Ding, Qin Yu, Mark Asta, Robert O. Ritchie · 2018 · Proceedings of the National Academy of Sciences
65. Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting
    Houlong L. Zhuang, Richard G. Hennig · 2013 · Chemistry of Materials
66. Fluorinated solid electrolyte interphase enables highly reversible solid-state Li metal battery
    Xiulin Fan, Xiao Yuan Ji, Fudong Han, Jie Yue, Ji Chen, Long Chen, Tao Deng, Jianjun Jiang, Chunsheng Wang · 2018 · Science Advances
67. The Thermoelectric Properties of Bismuth Telluride
    Ian T. Witting, Thomas C. Chasapis, Francesco Ricci, Matthew C. Peters, Nicholas A. Heinz, Geoffroy Hautier, Gerald Jeffrey Snyder · 2019 · Advanced Electronic Materials
68. Critic2: A program for real-space analysis of quantum chemical interactions in solids
    Alberto Otero‐de‐la‐Roza, Erin R. Johnson, Vı́ctor Luaña · 2013 · Computer Physics Communications
69. Band structure diagram paths based on crystallography
    Yoyo Hinuma, Giovanni Pizzi, Yu Kumagai, Fumiyasu Oba, Isao Tanaka · 2016 · Computational Materials Science
70. Periodic Segregation of Solute Atoms in Fully Coherent Twin Boundaries
    Jian‐Feng Nie, Yuman Zhu, Jefferson Zhe Liu, Xiya Fang · 2013 · Science
71. Aqueous vs. nonaqueous Zn-ion batteries: consequences of the desolvation penalty at the interface
    Dipan Kumar Kundu, Shahrzad Hosseini Vajargah, Liwen F. Wan, Brian D. Adams, David Prendergast, Linda F. Nazar · 2018 · Energy & Environmental Science
72. Defect identification in semiconductors with positron annihilation: Experiment and theory
    Filip Tuomisto, Ilja Makkonen · 2013 · Reviews of Modern Physics
73. The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
    Michael Nolan, Stephen C. Parker, Graeme W. Watson · 2005 · Surface Science
74. Universal mechanical exfoliation of large-area 2D crystals
    Yuan Bo Huang, Yuhao Pan, Rong Yang, Lihong Bao, Lei Meng, Hailan Luo, Yongqing Cai, Guodong Liu, Wenjuan Zhao, Zhang Zhou et al. · 2020 · Nature Communications
75. Covalent functionalization and passivation of exfoliated black phosphorus via aryl diazonium chemistry
    Christopher R. Ryder, Joshua D. Wood, Spencer A. Wells, Yang Yang, Deep Jariwala, Tobin Jay Marks, George Chappell Schatz, Mark C. Hersam · 2016 · Nature Chemistry
76. A general method to synthesize and sinter bulk ceramics in seconds
    Chengwei Wang, Weiwei Ping, Qiang Bai, Huachen Cui, Ryan M. Hensleigh, Ruiliu Wang, Alexandra H. Brozena, Zhenpeng Xu, Jiaqi Dai, Yong Pei et al. · 2020 · Science
77. Epitaxial growth of wafer-scale molybdenum disulfide semiconductor single crystals on sapphire
    Taotao Li, Wei Guo, Liang Ma, Weisheng Li, Zhihao Yu, Zhen Han, Si Jian Gao, Lei Liu, Dongxu Fan, Zixuan Wang et al. · 2021 · Nature Nanotechnology
78. The role of adsorbed hydroxide in hydrogen evolution reaction kinetics on modified platinum
    McCrum, Ian T., Koper, Marc T. M. · 2020 · Nature Energy
79. Room-Temperature Ferromagnetism in Carbon-Doped ZnO
    Hui Pan, Jiabao Yi, Lei Shen, Ronghui Wu, Chaoho Ouyang, J.-Y. Lin, Yuan Ping Feng, Jun Ding, L. H. Van, J. H. Yin · 2007 · Physical Review Letters
80. Possible light-induced superconductivity in K3C60 at high temperature
    Mitrano, M., Cantaluppi, A., Nicoletti, D., Kaiser, S., Perucchi, A., Lupi, S., Di Pietro, P., Pontiroli, D., Riccò, M., Clark, S. R. et al. · 2016 · Nature
81. Thin-Film Preparation and Characterization of Cs3Sb2I9: A Lead-Free Layered Perovskite Semiconductor
    Bayrammurad Saparov, Feng Hong, Jon‐Paul Sun, Hsin‐Sheng Duan, Weiwei Meng, Samuel Cameron, Ian G. Hill, Yanfa Yan, David B. Mitzi · 2015 · Chemistry of Materials
82. Activity Origins and Design Principles of Nickel-Based Catalysts for Nucleophile Electrooxidation
    Wei Chen, Chao Ying Xie, Yanyong Wang, Yuqin Zou, Chung‐Li Dong, Yucheng Huang, Zhaohui Xiao, Zengxi Wei, Shiqian Du, Chen Chen et al. · 2020 · Chem
83. Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts
    Linan Zhou, John Mark P. Martirez, Jordan Finzel, Chao Zhang, Dayne F. Swearer, Shu Tian, Hossein Robatjazi, Minhan Lou, Liangliang Dong, Luke Henderson et al. · 2020 · Nature Energy
84. Temperature Sensing and In Vivo Imaging by Molybdenum Sensitized Visible Upconversion Luminescence of Rare‐Earth Oxides
    Bin Dong, Baosheng Cao, Yangyang He, Zhuang Liu, Zhipeng Li, Zhiqing Feng · 2012 · Advanced Materials
85. Room-temperature magnetic order on zigzag edges of narrow graphene nanoribbons
    Gábor Zsolt Magda, Xiaozhan Jin, Imre Hagymási, Péter Vancsó, Z. Osváth, Péter Nemes‐Incze, Chanyong Hwang, László Péter Biró, Levente Tapasztó · 2014 · Nature
86. First Principles Study of the Li 10 GeP 2 S 12 Lithium Super Ionic Conductor Material
    Yifei Mo, Shyue Ping Ong, Gerbrand Ceder · 2011 · Chemistry of Materials
87. The Unusual Mechanism of Partial Fermi Level Pinning at Metal–MoS 2 Interfaces
    Cheng Gong, Luigi Colombo, Robert Milo Wallace, K. Cho · 2014 · Nano Letters
88. Aqueous Li-ion battery enabled by halogen conversion–intercalation chemistry in graphite
    Chongyin Yang, Ji Chen, Xiao Yuan Ji, Travis P. Pollard, Xujie Lü, Cheng‐Jun Sun, Singyuk Hou, Qi Liu, Cunming Liu, Tingting Qing et al. · 2019 · Nature
89. Two-dimensional Mo1.33C MXene with divacancy ordering prepared from parent 3D laminate with in-plane chemical ordering
    Quanzheng Tao, Martin Dahlqvist, Jun Lu, Sankalp S. Kota, Rahele Meshkian, Joseph Halim, Justinas Pališaitis, Lars Hultman, Michel W. Barsoum, Per O. Å. Persson et al. · 2017 · Nature Communications
90. Structural phase transition in monolayer MoTe2 driven by electrostatic doping
    Ying Wang, Jun Xiao, Hanyu Zhu, Yao Li, Yousif Alsaid, King Yan Fong, Yao Zhou, Siqi Wang, Wu Shi, Yuan Wang et al. · 2017 · Nature
91. Strengthening in multi-principal element alloys with local-chemical-order roughened dislocation pathways
    Qing‐Jie Li, Howard Sheng, Evan Ma · 2019 · Nature Communications
92. Topological Node-Line Semimetal and Dirac Semimetal State in Antiperovskite Cu 3 PdN
    Rui Yu, Hongming Weng, Zhong Fang, Xi Dai, Xiao Hu · 2015 · Physical Review Letters
93. Active Oxygen Vacancy Site for Methanol Synthesis from CO 2 Hydrogenation on In 2 O 3 (110): A DFT Study
    Jingyun Ye, Changjun Liu, Donghai Mei, Qingfeng Ge · 2013 · ACS Catalysis
94. Band alignment of two-dimensional transition metal dichalcogenides: Application in tunnel field effect transistors
    Cheng Gong, Hengji Zhang, Weihua Wang, Luigi Colombo, Robert Milo Wallace, K. Cho · 2013 · Applied Physics Letters
95. Molecular crowding electrolytes for high-voltage aqueous batteries
    Jing Xie, Zhuojian Liang, Yi‐Chun Lu · 2020 · Nature Materials
96. Hybrid Improper Ferroelectricity: A Mechanism for Controllable Polarization-Magnetization Coupling
    Nicole A. Benedek, Craig J. Fennie · 2011 · Physical Review Letters
97. Steering post-C–C coupling selectivity enables high efficiency electroreduction of carbon dioxide to multi-carbon alcohols
    Tao‐Tao Zhuang, Zhiqin Liang, Ali Seifitokaldani, Yi Li, Phil De Luna, Thomas Burdyny, Fanglin Che, Fei Meng, Yimeng Min, Rafael Quintero‐Bermudez et al. · 2018 · Nature Catalysis
98. Broad-Range Modulation of Light Emission in Two-Dimensional Semiconductors by Molecular Physisorption Gating
    Sefaattin Tongay, Jian Zhou, Can Ataca, Jonathan Liu, Jeong Seuk Kang, Tyler Scott Matthews, Long You, Jingbo Li, Jeffrey C. Grossman, Junqiao Wu · 2013 · Nano Letters
99. Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites
    Christopher Paolucci, Atish A. Parekh, Ishant Khurana, John R. Di Iorio, Hui Li, Jonatan D. Albarracin-Caballero, Arthur J. Shih, Trunojoyo Anggara, W. Nicholas Delgass, Jeffrey T. Miller et al. · 2016 · Journal of the American Chemical Society
100. Open Catalyst 2020 (OC20) Dataset and Community Challenges
     Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Rivière, Kevin Tran, Javier Heras‐Domingo, Caleb Ho, Weihua Hu et al. · 2021 · ACS Catalysis