From ultrasoft pseudopotentials to the projector augmented-wave method

Cited by (1,098)

Items 401–500 of 1,098

1. Two-dimensional copper nanosheets for electrochemical reduction of carbon monoxide to acetate
   Wesley Luc, Xianbiao Fu, Jianjian Shi, Jing-Jing Lv, Matthew Jouny, Byung Hee Ko, Yaobin Xu, Qing Tu, Xiaobing Hu, Jinsong Wu et al. · 2019 · Nature Catalysis
2. Giant Energy Density and Improved Discharge Efficiency of Solution‐Processed Polymer Nanocomposites for Dielectric Energy Storage
   Xin qiao Zhang, Yang Shen, Ben Xu · 2016 · Advanced Materials
3. 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
4. RuO2 electronic structure and lattice strain dual engineering for enhanced acidic oxygen evolution reaction performance
   Yin Qin, Tingting Yu, Sihao Deng, Xiaoye Zhou, Dongmei Lin, Qian Zhang, Zeyu Jin, Danfeng Zhang, Yan‐Bing He, Hua‐Jun Qiu et al. · 2022 · Nature Communications
5. 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
6. 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
7. Lattice instabilities in metallic elements
   Göran Grimvall, Blanka Magyari‐Köpe, Vidvuds Ozoliņš, Kristin Aslaug Persson · 2012 · Reviews of Modern Physics
8. Highly active and stable stepped Cu surface for enhanced electrochemical CO2 reduction to C2H4
   Chungseok Choi, Soonho Kwon, Tao Cheng, Mingjie Xu, Peter Tieu, Changsoo Lee, Jin Hui Cai, Hyuck Mo Lee, Xiaoqing Q. Pan, Xiangfeng Duan et al. · 2020 · Nature Catalysis
9. P2-Na0.6[Cr0.6Ti0.4]O2 cation-disordered electrode for high-rate symmetric rechargeable sodium-ion batteries
   Yuesheng Wang, Ruijuan Xiao, Yong‐Sheng Hu, Maxim Avdeev, Liquan Chen · 2015 · Nature Communications
10. Stable 6%-efficient Sb2Se3 solar cells with a ZnO buffer layer
    Liang Wang, Deng‐Bing Li, Kanghua Li et al. · 2017 · Nature Energy
11. Nanoscale control of an interfacial metal–insulator transition at room temperature
    Cheng Cen, Stefan Thiel, G. Hammerl, Christof W. Schneider, Kristopher Andersen, C. Stephen Hellberg, J. Mannhart, Jeremy Levy · 2008 · Nature Materials
12. Particle-swarm structure prediction on clusters
    Jian Lv, Yanchao Wang, Li Zhu, Yanming Ma · 2012 · The Journal of Chemical Physics
13. Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials
    Michael N. Blonsky, Houlong L. Zhuang, Arunima K. Singh, Richard G. Hennig · 2015 · ACS Nano
14. 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
15. 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
16. A rhombohedral ferroelectric phase in epitaxially strained Hf0.5Zr0.5O2 thin films
    Yingfen Wei, Pavan Nukala, Mart Salverda, Sylvia Matzen, Hong Jian Zhao, Jamo Momand, Arnoud S. Everhardt, Guillaume Agnus, Graeme R. Blake, Philippe Lecoeur et al. · 2018 · Nature Materials
17. Experimental realization of honeycomb borophene
    Wenbin Li, Longjuan Kong, Caiyun Chen, Jian Gou, Shaoxiang Sheng, Weifeng Zhang, Hui Li, Lan Chen, Peng Cheng, Kehui Wu · 2018 · 中国科学通报：英文版
18. Tunable intrinsic strain in two-dimensional transition metal electrocatalysts
    Lei Wang, Zhenhua Zeng, Wenpei Gao, Tristan Maxson, David Raciti, Michael Giroux, Xiaoqing Q. Pan, Chao Wang, Jeffrey Greeley · 2019 · Science
19. Catalysis of Transesterification by a Nonfunctionalized Metal−Organic Framework: Acido-Basicity at the External Surface of ZIF-8 Probed by FTIR and ab Initio Calculations
    Céline Chizallet, Sandrine Lazare, Delphine Bazer-Bachi, Fabien Bonnier, Vincent Lecocq, Emmanuel Soyer, Anne‐Agathe Quoineaud, Nicolas Bats · 2010 · Journal of the American Chemical Society
20. 17% Efficient Organic Solar Cells Based on Liquid Exfoliated WS 2 as a Replacement for PEDOT:PSS
    Yuanbao Lin, Begimai Adilbekova, Yuliar Firdaus et al. · 2019 · Advanced Materials
21. Microscopic origin of the fast crystallization ability of Ge–Sb–Te phase-change memory materials
    J. Hegedüs, Stephen R. Elliott · 2008 · Nature Materials
22. Binding Site Diversity Promotes CO 2 Electroreduction to Ethanol
    Yuguang Li, Ziyun Wang, Tiange Yuan, Dae‐Hyun Nam, Mingchuan Luo, Joshua Wicks, Bin Chen, Jun Li, Fengwang Li, Francisco Pelayo García de Arquer et al. · 2019 · Journal of the American Chemical Society
23. Vibrational Properties of CuO and Cu 4 O 3 from First-Principles Calculations, and Raman and Infrared Spectroscopy
    Lamjed Debbichi, M.C. Marco de Lucas, J.F. Pierson, Péter Krüger · 2012 · The Journal of Physical Chemistry C
24. Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
    Peilin Liao, John A. Keith, Emily A. Carter · 2012 · Journal of the American Chemical Society
25. Mechanisms of Oxidase and Superoxide Dismutation-like Activities of Gold, Silver, Platinum, and Palladium, and Their Alloys: A General Way to the Activation of Molecular Oxygen
    Xiaomei Shen, Wenqi Liu, Xuejiao J. Gao, Xiaochun Wu, Xiaochun Wu, Xingfa Gao · 2015 · Journal of the American Chemical Society
26. Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets
    Mi Young Jeon, Donghun Kim, Prashant Kumar, Pyung Soo Lee, Neel D. Rangnekar, Peng Bai, Meera Shete, Bahman Elyassi, Han Seung Lee, Katabathini Narasimharao et al. · 2017 · Nature
27. Eu 2+ Site Preferences in the Mixed Cation K 2 BaCa(PO 4 ) 2 and Thermally Stable Luminescence
    Jianwei Qiao, Lixin Ning, Мaxim S. Моlokeev, Yu‐Chun Chuang, Quanlin Liu, Zhiguo Xia · 2018 · Journal of the American Chemical Society
28. Simultaneously Achieving High Activity and Selectivity toward Two-Electron O 2 Electroreduction: The Power of Single-Atom Catalysts
    Xiangyu Guo, Shiru Lin, Jinxing Gu, Shengli Zhang, Zhongfang Chen, Shiping Huang · 2019 · ACS Catalysis
29. Evaluation of Half‐Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
    Jiong Yang, Huanming Li, Ting Wu, Wenqing Zhang, Lidong Chen, Jihui Yang · 2008 · Advanced Functional Materials
30. Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide
    Federico Brivio, Jarvist Moore Frost, Jonathan Michael Skelton, Adam Jackson, Oliver Jacob Weber, Mark T. Weller, Alejandro Rodolfo Goñi, Aurélien M. A. Leguy, Piers R. F. Barnes, Aron Walsh · 2015 · Physical Review B
31. Borophene as an extremely high capacity electrode material for Li-ion and Na-ion batteries
    Xiaoming Zhang, Junping Hu, Yingchun Cheng, Hui Ying Yang, Yugui Yao, Shengyuan A. Yang · 2016 · Nanoscale
32. Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts
    Houlong L. Zhuang, Richard G. Hennig · 2013 · The Journal of Physical Chemistry C
33. Tuning the electrolyte network structure to invoke quasi-solid state sulfur conversion and suppress lithium dendrite formation in Li–S batteries
    Quanquan Pang, Abhinandan Shyamsunder, Badri Narayanan, Chun Yuen Kwok, Larry A. Curtiss, Linda F. Nazar · 2018 · Nature Energy
34. First-principles phonon calculations of thermal expansion in Ti 3 SiC 2 , Ti 3 AlC 2 , and Ti 3 GeC 2
    Atsushi Togo, Laurent Chaput, Isao Tanaka, G. Hug · 2010 · Physical Review B
35. Hidden spin polarization in inversion-symmetric bulk crystals
    Xiuwen Zhang, Qihang Liu, Jun‐Wei Luo, Arthur J Freeman, Alex Zunger · 2014 · Nature Physics
36. Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries: a first-principles study
    Congcong Ma, Xiaohong Shao, Dapeng Cao · 2012 · Journal of Materials Chemistry
37. Employing Lead Thiocyanate Additive to Reduce the Hysteresis and Boost the Fill Factor of Planar Perovskite Solar Cells
    Ke, Weijun, Xiao, Chuanxiao, Wang, Changlei, Saparov, Bayrammurad, Duan, Hsin‐Sheng, Zhao, Dewei, Xiao, Zewen, Schulz, Philip, Harvey, Steven P., Liao, Weiqiang et al. · 2016 · Advanced Materials
38. High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites
    Antoine Emery, Chris M. Wolverton · 2017 · Scientific Data
39. Weak Van der Waals Stacking, Wide-Range Band Gap, and Raman Study on Ultrathin Layers of Metal Phosphorus Trichalcogenides
    Ke‐Zhao Du, Xingzhi Wang, Yang Liu, Peng Hu, M. Iqbal Bakti Utama, Chee Kwan Gan, Qihua Xiong, Christian Kloc · 2015 · ACS Nano
40. Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS 2 , MoSe 2 , WS 2 , and WSe 2
    Jiangang He, Kerstin Hummer, Cesare Franchini · 2014 · Physical Review B
41. A lithium–oxygen battery with a long cycle life in an air-like atmosphere
    Mohammad Asadi, Baharak Sayahpour, Pedram Abbasi et al. · 2018 · Nature
42. Predicted Novel High-Pressure Phases of Lithium
    Jian Lv, Yanchao Wang, Li Zhu, Yanming Ma · 2011 · Physical Review Letters
43. Thermal conductivity of BN-C nanostructures
    Alper Kınacı, Justin B. Haskins, Cem Sevik, Tahir Çağın · 2012 · Physical Review B
44. Strong Covalency-Induced Recombination Centers in Perovskite Solar Cell Material CH3NH3PbI3
    Michael L. Agiorgousis, Yi‐Yang Sun, Hao Zeng · 2014 · Journal of the American Chemical Society
45. Catalyst synthesis under CO2 electroreduction favours faceting and promotes renewable fuels electrosynthesis
    Yuhang Wang, Ziyun Wang, Cao‐Thang Dinh, Jun Li, Adnan Ozden, Md Golam Kibria, Ali Seifitokaldani, Chih‐Shan Tan, Christine M. Gabardo, Mingchuan Luo et al. · 2019 · Nature Catalysis
46. Diffusion of interstitial hydrogen into and through bcc Fe from first principles
    De‐en Jiang, Emily A. Carter · 2004 · Physical Review B
47. Supported Cobalt Polyphthalocyanine for High-Performance Electrocatalytic CO2 Reduction
    Na Han, Yu Wang, Lu Ma, Jianguo Wen, Jing Li, Hechuang Zheng, Kaiqi Nie, Xinxia Wang, Feipeng Zhao, Yafei Li et al. · 2017 · Chem
48. Torsion strained iridium oxide for efficient acidic water oxidation in proton exchange membrane electrolyzers
    Shaoyun Hao, Hongyuan Sheng, Min Liu, Jinzhen Huang, Guokui Zheng, Fan Zhang, Xiangnan Liu, Zhiwei Su, Jiajun Hu, Yang Qian et al. · 2021 · Nature Nanotechnology
49. High-entropy mechanism to boost ionic conductivity
    Yan Zeng, Bin Ouyang, Jue Liu · 2022 · Science
50. Rationalizing the light-induced phase separation of mixed halide organic–inorganic perovskites
    Sergiu Draguta, Onise Sharia, Seog Joon Yoon, Michael C. Brennan, Yurii V. Morozov, Joseph S. Manser, Prashant V. Kamat, William F. Schneider, Masaru K. Kuno · 2017 · Nature Communications
51. Simultaneous nanocatalytic surface activation of pollutants and oxidants for highly efficient water decontamination
    Yingjie Zhang, Gui‐Xiang Huang, Lea R. Winter, Jie‐Jie Chen, Lili Tian, Shu‐Chuan Mei, Ze Zhang, Fei Chen, Zhiyan Guo, Rong Ji et al. · 2022 · Nature Communications
52. Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
    Nidia Gabaldon Limas, Thomas A. Manz · 2016 · RSC Advances
53. Lattice Dislocations Enhancing Thermoelectric PbTe in Addition to Band Convergence
    Zhiwei Chen, Zhengzhong Jian, Wen Li, Yunjie Chang, Binghui Ge, Riley C. Hanus, Jiong Yang, Yue Chen, Mingxin Huang, Gerald Jeffrey Snyder et al. · 2017 · Advanced Materials
54. A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface
    Benjamin J. Morgan, Graeme W. Watson · 2007 · Surface Science
55. Why does the B3LYP hybrid functional fail for metals?
    Joachim A. Paier, Martijn Marsman, Georg Kresse · 2007 · The Journal of Chemical Physics
56. Facet-dependent active sites of a single Cu2O particle photocatalyst for CO2 reduction to methanol
    Yimin A. Wu, Ian McNulty, Cong Liu, Kah Chun Lau, Qi Liu, Arvydas Paul Paulikas, Cheng‐Jun Sun, Zhonghou Cai, Jeffrey R. Guest, Yang Ren et al. · 2019 · Nature Energy
57. Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
    Haowei Peng, Zeng-hui Yang, John P. Perdew, Jianwei Sun · 2016 · Physical Review X
58. Novel Stabilization Mechanism on Polar Surfaces: ZnO(0001)-Zn
    Olga Dulub, Ulrike Diebold, Georg Kresse · 2003 · Physical Review Letters
59. Precisely Tuning the Number of Fe Atoms in Clusters on N-Doped Carbon toward Acidic Oxygen Reduction Reaction
    Wei Ye, Shuangming Chen, Yue Lin, Yang Li, Sijia Chen, Xusheng Zheng, Zeming Qi, Chengming Wang, Ran Long, Meng Chen et al. · 2019 · Chem
60. Functional CeOx nanoglues for robust atomically dispersed catalysts
    Li Xu, Xavier Isidro Pereira-Hernández, Yizhen Chen, Jia Xu, Jiankang Zhao, Chih‐Wen Pao, Chia‐Yu Fang, Jie Zeng, Yong Wang, Bruce C. Gates et al. · 2022 · Nature
61. Active Sites of Au and Ag Nanoparticle Catalysts for CO2 Electroreduction to CO
    Back, Seoin, Yeom, Min Sun, Jung, Yousung · 2015 · ACS Catalysis
62. Optimization of ionic conductivity in doped ceria
    David A. Andersson, Sergei I. Simak, Natalia V. Skorodumova, Igor A. Abrikosov, Börje Johansson · 2006 · Proceedings of the National Academy of Sciences
63. MoSe2‐Covered N,P‐Doped Carbon Nanosheets as a Long‐Life and High‐Rate Anode Material for Sodium‐Ion Batteries
    Feier Niu, Jing Yang, Nana Wang, Dapeng Zhang, Weiliu Fan, Jian Hua Yang, Yitai Qian · 2017 · Advanced Functional Materials
64. Discovery of topological Weyl fermion lines and drumhead surface states in a room temperature magnet
    Ilya Belopolski, Kaustuv Manna, Daniel S. Sanchez, Guoqing Chang, Benedikt Ernst, Jiaxin Yin, Songtian Sonia Zhang, Tyler A. Cochran, Nana Shumiya, Hao Zheng et al. · 2019 · Science
65. Surface-substituted Prussian blue analogue cathode for sustainable potassium-ion batteries
    Junmin Ge, Ling Fan, Apparao M. Rao, Jiang Zhou, Bingan Lu · 2021 · Nature Sustainability
66. Origins of the p -type nature and cation deficiency in Cu2O and related materials
    Hannes Raebiger, Stephan Lany, Alex Zunger · 2007 · Physical Review B
67. Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery
    Andrew Rosen, Shaelyn M. Iyer, Debmalya Ray, Zhenpeng Yao, Alán Aspuru‐Guzik, Laura Gagliardi, Justin M. Notestein, Randall Q. Snurr · 2021 · Matter
68. Single-atom catalysts for CO ₂ electroreduction with significant activity and selectivity improvements
    Back, Seoin, Lim, Juhyung, Kim, Na-Young, Kim, Yong-Hyun, Jung, Yousung · 2017 · Chemical Science
69. Extraordinarily Strong Interlayer Interaction in 2D Layered PtS 2
    Yuda Zhao, Jingsi Qiao, Peng Yu, Zhixin Hu, Ziyuan Lin, Shu Ping Lau, Zheng Liu, Wei Ji, Yang Chai · 2016 · Advanced Materials
70. Lead-Free Direct Band Gap Double-Perovskite Nanocrystals with Bright Dual-Color Emission
    Bin Yang, Xin Mao, Feng Hong, Weiwei Meng, Yuxuan Tang, Xusheng Xia, Songqiu Yang, Wei Deng, Keli Han · 2018 · Journal of the American Chemical Society
71. Design and control of gas diffusion process in a nanoporous soft crystal
    Cheng Gu, Nobuhiko Hosono, Jia‐Jia Zheng, Yohei Sato, Shinpei Kusaka, Shigeyoshi Sakaki, Susumu Kitagawa · 2019 · Science
72. T-Carbon: A Novel Carbon Allotrope
    Xian‐Lei Sheng, Qing‐Bo Yan, Fei Ye, Qing‐Rong Zheng, Gang Su · 2011 · Physical Review Letters
73. The evolution of the deformation substructure in a Ni-Co-Cr equiatomic solid solution alloy
    Jiashi Miao, Connor E. Slone, Timothy M. Smith, Changning Niu, Hongbin Bei, Maryam Ghazisaeidi, George M. Pharr, Michael J. Mills · 2017 · Acta Materialia
74. Reactive boride infusion stabilizes Ni-rich cathodes for lithium-ion batteries
    Moonsu Yoon, Yanhao Dong, Jaeseong Hwang, Jaekyung Sung, Hyungyeon Cha, Kihong Ahn, Yimeng Huang, Seok Ju Kang, Ju Li, Jaephil Cho · 2021 · Nature Energy
75. First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
    Paul Erhart, Karsten Albe, Andreas Klein · 2006 · Physical Review B
76. Palladium–platinum core-shell icosahedra with substantially enhanced activity and durability towards oxygen reduction
    Xue Wang, Sang‐Il Choi, Luke T. Roling, Ming Luo, Cheng Ma, Lei Zhang, Miaofang Chi, Jingyue Liu, Zhaoxiong Xie, Jeffrey A. Herron et al. · 2015 · Nature Communications
77. Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport
    Zheyong Fan, Zezhu Zeng, Cunzhi Zhang, Yanzhou Wang, Keke Song, Haikuan Dong, Yue Chen, Tapio Ala-Nissilä · 2021 · Physical review. B./Physical review. B
78. Interaction of Black Phosphorus with Oxygen and Water
    Yuan Bo Huang, Jingsi Qiao, Kai He, Stoyan Bliznakov, Eli A. Sutter, Xianjue Chen, Da Luo, Fanke Meng, Dong Su, Jeremy Decker et al. · 2016 · Chemistry of Materials
79. Flatband λ-Ti3O5 towards extraordinary solar steam generation
    Bo Yang, Zhiming Zhang, Peitao Liu, Xiankai Fu, Jian-Tao Wang, Yu Cao, Ruolan Tang, Xiran Du, Wanqi Chen, Song Li et al. · 2023 · Nature
80. Orbital coupling of hetero-diatomic nickel-iron site for bifunctional electrocatalysis of CO2 reduction and oxygen evolution
    Zhiping Zeng, Li Yong Gan, Hong Bin Yang, Xiaozhi Su, Jiajian Gao, Wei Liu, Hiroaki Matsumoto, Jun Peng Gong, Junming Zhang, Weizhen Cai et al. · 2021 · Nature Communications
81. Alloying of Cu with Ru Enabling the Relay Catalysis for Reduction of Nitrate to Ammonia
    Wensheng Gao, Kefeng Xie, Jin Xie, Xiaomei Wang, Hong Zhang, Shengqi Chen, Hao Wang, Zelong Li, Can Li · 2023 · Advanced Materials
82. Next‐Generation Narrow‐Band Green‐Emitting RbLi(Li 3 SiO 4 ) 2 :Eu 2+ Phosphor for Backlight Display Application
    Ming Zhao, Hongxu Liao, Lixin Ning, Qinyuan Zhang, Quanlin Liu, Zhiguo Xia · 2018 · Advanced Materials
83. Molecular Scaffolding Strategy with Synergistic Active Centers To Facilitate Electrocatalytic CO 2 Reduction to Hydrocarbon/Alcohol
    Yan Jiao, Yao Zheng, Ping Chen, Mietek Jaroniec, Shi‐Zhang Qiao · 2017 · Journal of the American Chemical Society
84. Highly optimized embedded-atom-method potentials for fourteen fcc metals
    H. W. Sheng, Matthew Joseph Kramer, Adam Cadien, Takeshi Fujita, Mingwei W. Chen · 2011 · Physical Review B
85. 2D materials advances: from large scale synthesis and controlled heterostructures to improved characterization techniques, defects and applications
    Zhong Lin, Amber McCreary, Natalie Briggs, S. Subramanian, Kehao Zhang, Yifan Sun, Xufan Li, Nicholas J. Borys, Hongtao Yuan, Susan K. Fullerton‐Shirey et al. · 2016 · 2D Materials
86. Synthesis and Characterization of the Nitrides of Platinum and Iridium
    Jonathan C. Crowhurst, Alexander F. Goncharov, Babak Sadigh, Cheryl L. Evans, P. Morrall, James L. Ferreira, A.J.R. Nelson · 2006 · Science
87. High Performance Thermoelectricity in Earth‐Abundant Compounds Based on Natural Mineral Tetrahedrites
    Xu Lu, Donald T. Morelli, Yi Xia, Fei Zhou, Vidvuds Ozoliņš, Hang Chi, Xiaoyuan Zhou, Ctirad Uher · 2012 · Advanced Energy Materials
88. Electrostatic interactions between charged defects in supercells
    Christoph Freysoldt, Jörg Neugebauer, Chris G. Van de Walle · 2010 · physica status solidi (b)
89. Selective conversion of furfural to methylfuran over silica-supported NiFe bimetallic catalysts
    Surapas Sitthisa, Wei An, Daniel E. Resasco · 2011 · Journal of Catalysis
90. Mechanical Isolation of Highly Stable Antimonene under Ambient Conditions
    Pablo Ares, Fernando Aguilar‐Galindo, David Rodríguez‐San‐Miguel, Diego A. Aldave, Sergio Díaz‐Tendero, Manuel Alcamı́, Fernando Martı́n, Julio Gómez‐Herrero, Félix Zamora · 2016 · Advanced Materials
91. NASICON-type air-stable and all-climate cathode for sodium-ion batteries with low cost and high-power density
    Mingzhe Chen, Weibo Hua, Jin Xiao et al. · 2019 · Nature Communications
92. Functionalization of perovskite thin films with moisture-tolerant molecules
    Shuang Yang, Yun Wang, Porun Liu, Yi‐Bing Cheng, Huijun Zhao, Hua Gui Yang · 2016 · Nature Energy
93. Phonon-phonon interactions in transition metals
    Laurent Chaput, Atsushi Togo, Isao Tanaka, G. Hug · 2011 · Physical Review B
94. Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations
    Agnès Dewaele, Marc Torrent, Paul Loubeyre, Mohamed Mézouar · 2008 · Physical Review B
95. A lithium superionic conductor for millimeter-thick battery electrode
    Yuxiang Li, Shenian N. Song, Han‐Seul Kim, K. Nomoto, Hanvin Kim, Xueying Sun, Satoshi Hori, Kota Suzuki, Naoki Matsui, Masaaki Hirayama et al. · 2023 · Science
96. Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations
    Yi Wang, Zi‐Kui Liu, Long‐Qing Chen · 2004 · Acta Materialia
97. Raman Spectra of Polycrystalline CeO 2 : A Density Functional Theory Study
    Christian Schilling, Alexander Hofmann, Christian Walter Hess, Maria Veronica Ganduglia-Pirovano · 2017 · The Journal of Physical Chemistry C
98. Performance of Cu-Alloyed Pd Single-Atom Catalyst for Semihydrogenation of Acetylene under Simulated Front-End Conditions
    Guang Xian Pei, Xiao Yan Liu, Xiaofeng Yang, Leilei Zhang, Aiqin Wang, Lin Li, Hua Wang, Xiaodong Wang, Tao Zhang · 2017 · ACS Catalysis
99. Ultrastable single-atom gold catalysts with strong covalent metal-support interaction (CMSI)
    Botao Qiao, Jinxia Liang, Aiqin Wang, Cong‐Qiao Xu, Jun Li, Tao Zhang, Jingyue Jimmy Liu · 2015 · Nano Research
100. Facet development during platinum nanocube growth
     Hong‐Gang Liao, Danylo Zherebetskyy, Huolin L. Xin, Cory Czarnik, Peter A. Ercius, Hans Elmlund, Ming Pan, Lin-Wang Wang, Haimei Zheng · 2014 · Science