Projector augmented-wave method

Cited by (1,099)

Items 101–200 of 1,099

1. Strain-Induced Gap Modification in Black Phosphorus
   Aleksandr S. Rodin, Alexandra Carvalho, A. H. Castro Neto · 2014 · Physical Review Letters
2. Distributions of phonon lifetimes in Brillouin zones
   Atsushi Togo, Laurent Chaput, Isao Tanaka · 2015 · Physical Review B
3. Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries
   Feng Lin, Isaac Manny Markus, Dennis L. Nordlund, Tsu‐Chien Weng, Mark Asta, Huolin L. Xin, Marca M. Doeff · 2014 · Nature Communications
4. Design principles for solid-state lithium superionic conductors
   Yan Eric Wang, William D. Richards, Shyue Ping Ong, Lincoln J. Miara, Jae Chul Kim, Yifei Mo, Gerbrand Ceder · 2015 · Nature Materials
5. PdMo bimetallene for oxygen reduction catalysis
   Mingchuan Luo, Zhonglong Zhao, Yelong Zhang, Yingjun Sun, Yi Xing, Fan Lv, Yong Yang, Xu Zhang, Sooyeon Hwang, Yingnan Qin et al. · 2019 · Nature
6. Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials
   Wenjun Ding, Jianbao Zhu, Zhe Wang, Yanfei Gao, Di Xiao, Yi Gu, Zhenyu Zhang, Wenguang Zhu · 2017 · Nature Communications
7. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
   Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard, Karsten W. Jacobsen · 2012 · Physical Review B
8. Topological crystalline insulators in the SnTe material class
   Hsieh, Timothy H., Lin, Hsin, Liu, Junwei, Duan, Wenhui, Bansil, Arun, Fu, Liang · 2012 · Nature Communications
9. Direct, Nonoxidative Conversion of Methane to Ethylene, Aromatics, and Hydrogen
   Xiaoguang Guo, Guangzong Fang, Gang Li, Hao Ma, Hongjun Fan, Liang Yu, Chao Ma, Xing‐Long Wu, Dehui Deng, Mingming Wei et al. · 2014 · Science
10. Stable, Single-Layer MX 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
    Can Ataca, Hasan Şahin, S. Çiraci · 2012 · The Journal of Physical Chemistry C
11. Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
    Shyue Ping Ong, Vincent L. Chevrier, Geoffroy Hautier, Anubhav Jain, Charles J. Moore, Sangtae Kim, Xiaohua Ma, Gerbrand Ceder · 2011 · Energy & Environmental Science
12. Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe 2 versus MoS 2
    Sefaattin Tongay, Jian Zhou, Can Ataca, Kelvin Lo, Tyler Scott Matthews, Jingbo Li, Jeffrey C. Grossman, Junqiao Wu · 2012 · Nano Letters
13. First-principles study of metal adatom adsorption on graphene
    Kar Tim Chan, Jeffrey B. Neaton, Marvin L. Cohen · 2008 · Physical Review B
14. Observation of a three-dimensional topological Dirac semimetal phase in high-mobility Cd3As2
    Neupane, Madhab, Xu, Su-Yang, Sankar, Raman, Alidoust, Nasser, Bian, Guang, Liu, Chang, Belopolski, Ilya, Chang, Tay-Rong, Jeng, Horng-Tay, Lin, Hsin et al. · 2014 · Nature Communications
15. Balancing surface adsorption and diffusion of lithium-polysulfides on nonconductive oxides for lithium–sulfur battery design
    Xinyong Tao, Jianguo Wang, Chong Liu, Haotian Wang, Hong‐Bin Yao, Guangyuan Wesley Zheng, Zhi Wei Seh, Qiuxia Cai, Weiyang Li, Guangmin Zhou et al. · 2016 · Nature Communications
16. Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2
    Yi Zhang, Tay‐Rong Chang, Bo Zhou, Yong‐Tao Cui, Hao Yan, Zhongkai Liu, Felix Schmitt, James Lee, R. G. Moore, Yulin Chen et al. · 2013 · Nature Nanotechnology
17. Evidence of Silicene in Honeycomb Structures of Silicon on Ag(111)
    Baojie Feng, Zijing Ding, Sheng Meng, Yugui Yao, Xiaoyue He, Peng Cheng, Lan Chen, Kehui Wu · 2012 · Nano Letters
18. Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
    Thomas M. McDonald, Jarad A. Mason, Xueqian Kong, Eric D. Bloch, David Gygi, Alessandro Dani, Valentina Crocellà, Filippo Giordanino, Samuel O. Odoh, Walter S. Drisdell et al. · 2015 · Nature
19. Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics
    Rui Wang, Jingjing Xue, Kai‐Li Wang, Zhao‐Kui Wang, Yanqi Luo, David P. Fenning, Guangwei Xu, Selbi Nuryyeva, Tianyi Huang, Yepin Zhao et al. · 2019 · Science
20. Triggering the electrocatalytic hydrogen evolution activity of the inert two-dimensional MoS 2 surface via single-atom metal doping
    Jiao Deng, Haobo Li, Jianping Xiao, Yunchuan Tu, Dehui Deng, Huaixin Yang, Huanfang Tian, Jianqi Li, Pengju Ren, Xinhe Bao · 2015 · Energy & Environmental Science
21. Optimization algorithm for the generation of ONCV pseudopotentials
    Schlipf, Martin, Gygi, François · 2015 · Computer Physics Communications
22. Phonon-limited mobility in n -type single-layer MoS 2 from first principles
    Kristen Kaasbjerg, Kristian Sommer Thygesen, Karsten W. Jacobsen · 2012 · Physical Review B
23. Efficient hydrogen evolution catalysis using ternary pyrite-type cobalt phosphosulphide
    Miguel Cabán‐Acevedo, Michael L. Stone, J. R. Schmidt, Joseph G. Thomas, Qi Ding, Hung-Chih Chang, Meng‐Lin Tsai, Jr‐Hau He, Song Jin · 2015 · Nature Materials
24. Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
    Maria Veronica Ganduglia-Pirovano, Alexander Hofmann, Joachim Sauer · 2007 · Surface Science Reports
25. Efficient, stable solar cells by using inherent bandgap of α-phase formamidinium lead iodide
    Hanul Min, Maengsuk Kim, Seungun Lee, Hyeonwoo Kim, Gwisu Kim, Keunsu Choi, Jun Hee Lee, Sang Il Seok · 2019 · Science
26. Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries
    Jinhyuk Lee, Alexander Urban, Xin Li, Dong Su, Geoffroy Hautier, Gerbrand Ceder · 2014 · Science
27. A brief introduction to the ABINIT software package
    Xavier Gonze · 2005 · Zeitschrift für Kristallographie - Crystalline Materials
28. Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
    Stephan Lany, Alex Zunger · 2008 · Physical Review B
29. Thermodynamically stabilized β-CsPbI 3 –based perovskite solar cells with efficiencies >18%
    Yong Wang, M. Ibrahim Dar, Luis K. Ono, Taiyang Zhang, Miao Kan, Yawen Li, Lijun Zhang, Xingtao Wang, Yingguo Yang, Xingyu Gao et al. · 2019 · Science
30. Atomic-level tuning of Co–N–C catalyst for high-performance electrochemical H2O2 production
    Euiyeon Jung, Heejong Shin, Byoung‐Hoon Lee, Vladimir Efremov, Suhyeong Lee, Hyeon Seok Lee, Jiheon Kim, Wytse Hooch Antink, Subin Park, Kug‐Seung Lee et al. · 2020 · Nature Materials
31. Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film Devices
    Albert Alec Talin, Andrea Centrone, Alexandra C. Ford, Michael E. Foster, Vitalie Stavila, Paul M. Haney, R. Adam Kinney, Veronika A. Szalai, Farid El Gabaly, Heayoung P. Yoon et al. · 2013 · Science
32. Near-unity photoluminescence quantum yield in MoS 2
    Matin Amani, Der‐Hsien Lien, Daisuke Kiriya, Jun Xiao, Angelica Azcatl, Ji-Young Noh, Surabhi Rao Madhvapathy, Rafik Addou, Santosh KC, Madan Dubey et al. · 2015 · Science
33. Atomic Defects in Monolayer Titanium Carbide (Ti 3 C 2 T x ) MXene
    Xiahan Sang, Yu Xie, Ming‐Wei Lin, Mohamed Alhabeb, Katherine L. Van Aken, Yury G. Gogotsi, Paul R. C. Kent, Kai Xiao, Raymond R. Unocic · 2016 · ACS Nano
34. First-principles study of the interaction and charge transfer between graphene and metals
    Petr A. Khomyakov, Gianluca Giovannetti, P.C. Rusu, Geert Brocks, Jeroen van den Brink, Paul J. Kelly · 2009 · Physical Review B
35. CsSnI 3 : Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions
    In Jae Chung, Jung-Hwan Song, Jino Im, John Androulakis, Christos D. Malliakas, Hao Li, Arthur J Freeman, John T. Kenney, Mercouri G. Kanatzidis · 2012 · Journal of the American Chemical Society
36. Activity origin and catalyst design principles for electrocatalytic hydrogen evolution on heteroatom-doped graphene
    Jiao, Yan, Zheng, Yao, Davey, Kenneth, Qiao, Shi-Zhang · 2016 · Nature Energy
37. Water electrolysis on La1−xSrxCoO3−δ perovskite electrocatalysts
    J. Tyler Mefford, Rong Xi, Artem M. Abakumov, William G. Hardin, Sheng Dai, Alexie M. Kolpak, Keith P. Johnston, Keith J. Stevenson · 2016 · Nature Communications
38. 3D charge and 2D phonon transports leading to high out-of-plane ZT in n-type SnSe crystals
    Cheng Chang, Minghui Wu, Dongsheng He, Yanling Pei, Chaofeng Wu, Xuefeng Wu, Hulei Yu, Fangyuan Zhu, Kedong Wang, Yue Chen et al. · 2018 · Science
39. Hopping transport through defect-induced localized states in molybdenum disulphide
    Hao Qiu, Tao Xu, Zilu Wang, Wei Ren, Haiyan Nan, Zhenhua Ni, Qian Chen, Shijun Yuan, Feng Miao, Fengqi Song et al. · 2013 · Nature Communications
40. Matching the kinetics of natural enzymes with a single-atom iron nanozyme
    Shufang Ji, Bing Jiang, Haigang Hao, Yuanjun Chen, Juncai Dong, Yu Mao, Zedong Zhang, Rui Gao, Wenxing Chen, Ruofei Zhang et al. · 2021 · Nature Catalysis
41. Intrinsic Piezoelectricity in Two-Dimensional Materials
    Karel-Alexander N. Duerloo, Mitchell T. Ong, Evan J. Reed · 2012 · The Journal of Physical Chemistry Letters
42. Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band Gap
    George Volonakis, Amir A. Haghighirad, Rebecca L. Milot, Weng Hong Sio, Marina Rucsandra Filip, Bernard Wenger, Michael B. Johnston, Laura M. Herz, Henry James Snaith, Feliciano Giustino · 2017 · The Journal of Physical Chemistry Letters
43. Phase patterning for ohmic homojunction contact in MoTe 2
    Suyeon Cho, Sera Kim, Jung Ho Kim, Jiong Zhao, Jinbong Seok, Dong Hoon Keum, Jaeyoon Baik, Duk-Hyun Choe, K. J. Chang, Kazu Suenaga et al. · 2015 · Science
44. Minimizing buried interfacial defects for efficient inverted perovskite solar cells
    Shuo Zhang, Fangyuan Ye, Xiaoyu Wang, Rui Chen, Huidong Zhang, Liqing Zhan, Xianyuan Jiang, Yawen Li, Xiaoyu Ji, Shuaijun Liu et al. · 2023 · Science
45. Prediction and observation of an antiferromagnetic topological insulator
    Mikhail M. Otrokov, Ilya I. Klimovskikh, Hendrik Bentmann, Dmitry A. Estyunin, A. Zeugner, Ziya Saxaveddin Aliev, S. Gaß, Anja U. B. Wolter, A. V. Koroleva, Alexander M. Shikin et al. · 2019 · Nature
46. Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells
    Nengxu Li, Shuxia Tao, Yihua Chen, Xiuxiu Niu, Chidozie K. Onwudinanti, Chen Hu, Zhiwen Qiu, Ziqi Xu, Guanhaojie Zheng, Ligang Wang et al. · 2019 · Nature Energy
47. r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
    Stefan Grimme, Andreas Hansen, Sebastian Ehlert, Jan‐Michael Mewes · 2021 · The Journal of Chemical Physics
48. Lead-free germanium iodide perovskite materials for photovoltaic applications
    Krishnamoorthy Thirumal, Hong Q. Ding, Yan Chen, Wei Lin Leong, Tom Baikie, Ziyi Zhang, Matthew Sherburne, Shuzhou Li, Mark Asta, Nripan Mathews et al. · 2015 · Journal of Materials Chemistry A
49. High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting
    Yu Fang, Haiqing Zhou, Yufeng Huang, Jingying Sun, Fan Qin, Jiming Bao, William A. Goddard, Shuo Chen, Zhifeng Ren · 2018 · Nature Communications
50. Electrically tunable band gap in silicene
    N. D. Drummond, Viktor Zólyomi, Vladimir I. Fal’ko · 2012 · Physical Review B
51. Electrolyte design for LiF-rich solid–electrolyte interfaces to enable high-performance microsized alloy anodes for batteries
    Ji Chen, Xiu-Lin Fan, Qin Li, Hong-Bin Yang, M. R. Khoshi, Yao-Bin Xu, Sooyeon Hwang, Long Chen, Xiao-Xu Ji, Chong-Yin Yang et al. · 2020 · Nature Energy
52. 2D MXenes: A New Family of Promising Catalysts for the Hydrogen Evolution Reaction
    Gao, Guoping, O’Mullane, Anthony P., Du, Aijun · 2017 · ACS Catalysis
53. Discovery of robust in-plane ferroelectricity in atomic-thick SnTe
    Kai Chang, Junwei Liu, Haicheng Lin, Na Wang, Kun Yu Zhao, Anmin Zhang, Feng Jin, Yong Zhong, Xiaopeng Hu, Wenhui Duan et al. · 2016 · Science
54. Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts
    Xiangyu Guo, Jinxing Gu, Shiru Lin, Shengli Zhang, Zhongfang Chen, Shiping Huang · 2020 · Journal of the American Chemical Society
55. Mechanical properties of graphene and boronitrene
    R. C. Andrew, Refilwe Edwin Mapasha, Aniekan Magnus Ukpong, N. Chetty · 2012 · Physical Review B
56. Metallic Few-Layered VS 2 Ultrathin Nanosheets: High Two-Dimensional Conductivity for In-Plane Supercapacitors
    Jun Feng, Xu Sun, Changzheng Wu, Lele Peng, Chenwen Lin, Shuanglin Hu, Jinlong Yang, Yi Xie · 2011 · Journal of the American Chemical Society
57. Atomically dispersed antimony on carbon nitride for the artificial photosynthesis of hydrogen peroxide
    Zhenyuan Teng, Qitao Zhang, Hongbin Yang, Kosaku Kato, Wenjuan Yang, Ying‐Rui Lu, Sixiao Liu, Chengyin Wang, Akira Yamakata, Chenliang Su et al. · 2021 · Nature Catalysis
58. Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism
    Arkady V. Krasheninnikov, Pekka Lehtinen, Adam Stuart Foster, Pekka Pyykkö, R. M. Nieminen · 2009 · Physical Review Letters
59. Molecular Doping of Graphene
    Tim Oliver Wehling, Kostya S. Novoselov, Sergey V. Morozov, Evgenii E. Vdovin, Mikhail I. Katsnelson, Andre K. Geim, Alexander I. Lichtenstein · 2007 · Nano Letters
60. Metallic Nickel Nitride Nanosheets Realizing Enhanced Electrochemical Water Oxidation
    Xu, Kun, Chen, Pengzuo, Li, Xiuling, Tong, Yun, Ding, Hui, Wu, Xiaojun, Chu, Wangsheng, Peng, Zhenmeng, Wu, Changzheng, Xie, Yi · 2015 · Journal of the American Chemical Society
61. Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
    Tomáš Bučko, J. Häfner, Sébastien Lebègue∥, János G. Ángyán · 2010 · The Journal of Physical Chemistry A
62. High Electrocatalytic Hydrogen Evolution Activity of an Anomalous Ruthenium Catalyst
    Zheng, Yao, Jiao, Yan, Zhu, Yihan, Li, Lu Hua, Han, Yu, Chen, Ying, Jaroniec, Mietek, Qiao, Shi-Zhang · 2016 · Journal of the American Chemical Society
63. Electron-pinned defect-dipoles for high-performance colossal permittivity materials
    Wanbiao Hu, Yun Liu, Ray Leslie Withers, Terry James Frankcombe, Lasse Norén, Amanda L. Snashall, Melanie Kitchin, Paul Smith, Bill Gong, Hua Chen et al. · 2013 · Nature Materials
64. Coupling N2 and CO2 in H2O to synthesize urea under ambient conditions
    Chen Chen, Xiaorong Zhu, Xiaojian Wen, Yangyang Zhou, Ling Ping Zhou, Hao Li, Tao Li, Qiling Li, Shiqian Du, Tingting Liu et al. · 2020 · Nature Chemistry
65. Low Overpotential in Vacancy-Rich Ultrathin CoSe₂ Nanosheets for Water Oxidation
    Liu, Youwen, Cheng, Hao, Lyu, Mengjie, Fan, Shaojuan, Liu, Qinghua, Zhang, Wenshuai, Zhi, Yuduo, Wang, Chengming, Xiao, Chong, Wei, Shiqiang et al. · 2014 · Journal of the American Chemical Society
66. Stability and Exfoliation of Germanane: A Germanium Graphane Analogue
    Elisabeth Bianco, Sheneve Butler, Shishi Jiang, Oscar D. Restrepo, Wolfgang Windl, Joshua E. Goldberger · 2013 · ACS Nano
67. Intrinsic and Rashba spin-orbit interactions in graphene sheets
    Hongki Min, J. E. Hill, Nikolai A. Sinitsyn, Bhagawan R. Sahu, Leonard Kleinman, Allan H. MacDonald · 2006 · Physical Review B
68. Structural phase transitions in two-dimensional Mo- and W-dichalcogenide monolayers
    Karel-Alexander N. Duerloo, Yao Li, Evan J. Reed · 2014 · Nature Communications
69. A rechargeable zinc-air battery based on zinc peroxide chemistry
    Wei Sun, Fei Wang, Bao Zhang, Mengyi Zhang, Verena Küpers, Xiao Yuan Ji, Claudia Theile, Peter Maria Bieker, Kang Xu, Chunsheng Wang et al. · 2020 · Science
70. Strain-engineered artificial atom as a broad-spectrum solar energy funnel
    Ji Feng, Xiaofeng Qian, Cheng-Wei Huang, Ju Li · 2012 · Nature Photonics
71. Superior mechanical flexibility of phosphorene and few-layer black phosphorus
    Qun Wei, Xihong Peng · 2014 · Applied Physics Letters
72. Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged and free excitons
    Sefaattin Tongay, Joonki Suh, Can Ataca, Wen Jie Fan, Alexander V. Luce, Jeong Seuk Kang, Jonathan Liu, Changhyun Ko, Rajamani Raghunathanan, Jian Zhou et al. · 2013 · Scientific Reports
73. Oxygen vacancies and donor impurities in β-Ga2O3
    Joel Basile Varley, Justin R. Weber, Anderson Janotti, Chris G. Van de Walle · 2010 · Applied Physics Letters
74. A zero-thermal-quenching phosphor
    Yoon Hwa Kim, Paulraj Arunkumar, Bo Young Kim, Sanjith Unithrattil, Eden Kim, Su-Hyun Moon, Jae Young Hyun, Ki‐Hyun Kim, Donghwa Lee, Jong‐Sook Lee et al. · 2017 · Nature Materials
75. Oxygen Bridges between NiO Nanosheets and Graphene for Improvement of Lithium Storage
    Guangmin Zhou, Dawei Wang, Lichang Yin, Na Li, Feng Li, Hui–Ming Cheng · 2012 · ACS Nano
76. Electronic structure of two-dimensional crystals from ab initio theory
    Sébastien Lebègue∥, Olle Eriksson · 2009 · Physical Review B
77. Strain engineering in perovskite solar cells and its impacts on carrier dynamics
    Cheng Zhu, Xiuxiu Niu, Yuhao Fu, Nengxu Li, Chen Hu, Yihua Chen, Xin Hai He, Guangren Na, Pengfei Liu, Huachao Zai et al. · 2019 · Nature Communications
78. High‐Performance Photothermal Conversion of Narrow‐Bandgap Ti2O3 Nanoparticles
    Juan Wang, Yangyang Li, Lin Deng, Nini Wei, Yakui Weng, Shuai Dong, Dianpeng Qi, Jun Qiu, Xiaodong Chen, Tom Wu · 2016 · Advanced Materials
79. Large-Area Synthesis of Highly Crystalline WSe 2 Monolayers and Device Applications
    Jing‐Kai Huang, Jiang Pu, Chang-Lung Hsu, Ming‐Hui Chiu, Zhen‐Yu Juang, Yung‐Huang Chang, Wen‐Hao Chang, Yoshihiro Iwasa, Taishi Takenobu, Lain‐Jong Li · 2013 · ACS Nano
80. Surface energies of elemental crystals
    Richard Tran, Zihan Xu, Balachandran Radhakrishnan, Donny Winston, Wenhao Q. Sun, Kristin Aslaug Persson, Shyue Ping Ong · 2016 · Scientific Data
81. The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set
    Joachim A. Paier, Robin Hirschl, Martijn Marsman, Georg Kresse · 2005 · The Journal of Chemical Physics
82. Reduced Mesoporous Co 3 O 4 Nanowires as Efficient Water Oxidation Electrocatalysts and Supercapacitor Electrodes
    Yongcheng Wang, Tong Zhou, Kun Peng Jiang, Peimei Da, Zheng Peng, Jing Tang, Biao Kong, Wen‐Bin Cai, Zhongqin Yang, Gengfeng Zheng · 2014 · Advanced Energy Materials
83. Prediction and Characterization of MXene Nanosheet Anodes for Non-Lithium-Ion Batteries
    Yu Xie, Yohan Dall’Agnese, Michael Naguib, Yury G. Gogotsi, Michel W. Barsoum, Houlong L. Zhuang, Paul R. C. Kent · 2014 · ACS Nano
84. Defect-Mediated Electron–Hole Separation in One-Unit-Cell ZnIn 2 S 4 Layers for Boosted Solar-Driven CO 2 Reduction
    Xingchen Jiao, Zongwei Chen, Xiaodong Li, Yongfu Sun, Shan Gao, Wensheng Yan, Chengming Wang, Qun Zhang, Yue Lin, Yi Luo et al. · 2017 · Journal of the American Chemical Society
85. Ion and electron irradiation-induced effects in nanostructured materials
    Arkady V. Krasheninnikov, K. Nordlund · 2010 · Journal of Applied Physics
86. A high-throughput infrastructure for density functional theory calculations
    Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, Christopher C. Fischer, Tim Mueller, Kristin Aslaug Persson, Gerbrand Ceder · 2011 · Computational Materials Science
87. High-pressure phases of group-IV, III–V, and II–VI compounds
    Andrés Mujica, Ángel Rubio, Alfonso Muñoz, Richard J. Needs · 2003 · Reviews of Modern Physics
88. Bright triplet excitons in caesium lead halide perovskites
    Michael A. Becker, Roman Vaxenburg, Georgian Nedelcu, Peter C. Sercel, Andrew Shabaev, Michael J. Mehl, John G. Michopoulos, Samuel G. Lambrakos, Noam Bernstein, John L. Lyons et al. · 2018 · Nature
89. Localized High-Concentration Sulfone Electrolytes for High-Efficiency Lithium-Metal Batteries
    Xiaodi Ren, Shuru Chen, Hongkyung Lee, Donghai Mei, Mark Engelhard, Sarah Burton, Wengao Zhao, Jianming Zheng, Qiuyan Li, Michael S. Ding et al. · 2018 · Chem
90. Bandgap opening in few-layered monoclinic MoTe2
    Dong Hoon Keum, Suyeon Cho, Jung Ho Kim, Duk‐Hyun Choe, Ha-Jun Sung, Min Kan, Haeyong Kang, Jae‐Yeol Hwang, Sung Wng Kim, Heejun Yang et al. · 2015 · Nature Physics
91. Absence of CO2 electroreduction on copper, gold and silver electrodes without metal cations in solution
    Mariana C. O. Monteiro, Federico Dattila, Bellenod J. L. Hagedoorn, Rodrigo García‐Muelas, Núria López, Marc T. M. Koper · 2021 · Nature Catalysis
92. Synthesis of clathrate cerium superhydride CeH9 at 80-100 GPa with atomic hydrogen sublattice
    Nilesh P. Salke, M. Mahdi Davari Esfahani, Youjun Zhang, Ivan A. Kruglov, Jianshi Zhou, Yaguo Wang, Eran Greenberg, Vitali B. Prakapenka, Jin Liu, Артем Ромаевич Оганов et al. · 2019 · Nature Communications
93. Assessing the performance of recent density functionals for bulk solids
    Gábor I. Csonka, John P. Perdew, Adrienn Ruzsinszky, Pier Philipsen, Sébastien Lebègue∥, Joachim A. Paier, Oleg A. Vydrov, János G. Ángyán · 2009 · Physical Review B
94. Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO 2 Catalyst
    Isabel Xiaoye Green, Wenjie Tang, Matthew Neurock, John T. Jr. Yates · 2011 · Science
95. Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides
    Gui‐Bin Liu, Wen-Yu Shan, Yugui Yao, Wang Yao, Di Xiao · 2013 · Physical Review B
96. Non-iridium-based electrocatalyst for durable acidic oxygen evolution reaction in proton exchange membrane water electrolysis
    Wu, Zhen-Yu, Chen, Feng-Yang, Li, Boyang, Yu, Shen-Wei, Finfrock, Y. Zou, Meira, Debora Motta, Yan, Qiang-Qiang, Zhu, Peng, Chen, Ming-Xi, Song, Tian-Wei et al. · 2023 · Nature Materials
97. Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D″ layer
    Артем Ромаевич Оганов, Shigeaki Ono · 2004 · Nature
98. Nickel–vanadium monolayer double hydroxide for efficient electrochemical water oxidation
    Ke Fan, Hong Chen, Yongfei Ji, Hui Huang, Per Martin Claesson, Quentin Daniel, Bertrand Philippe, Håkan Rensmo, Fusheng Li, Yi Luo et al. · 2016 · Nature Communications
99. Charting the complete elastic properties of inorganic crystalline compounds
    Maarten de Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Randy J. Notestine, Anthony C. Gamst, Marcel H. F. Sluiter, Chaitanya Krishna Ande, Sybrand van der Zwaag, José J. Plata et al. · 2015 · Scientific Data
100. Hierarchically Porous Graphene as a Lithium–Air Battery Electrode
     Jie Xiao, Donghai Mei, Xiaolin Li, Wu Xu, Deyu Wang, Gordon L. Graff, Wendy D. Bennett, Zimin Nie, Laxmikant V. Saraf, İlhan A. Aksay et al. · 2011 · Nano Letters