Projector augmented-wave method

Cited by (1,100)

Items 601–700 of 1,100

1. Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
   Dominik Marx, Amalendu Chandra, Mark E. Tuckerman · 2010 · Chemical Reviews
2. 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
3. Origin of fast charging in hard carbon anodes
   Yuqi Li, Alexandros Vasileiadis, Quan Zhou, Yaxiang Lu, Qingshi Meng, Yu Li, Pierfrancesco Ombrini, Jiabin Zhao, Zhao Chen, Yaoshen Niu et al. · 2024 · Nature Energy
4. Anomalous Raman spectra and thickness-dependent electronic properties of WSe 2
   Hasan Şahin, Sefaattin Tongay, Şeyda Horzum, W. Fan, Jian Zhou, Junjie Li, Junqiao Wu, François Maria Peeters · 2013 · Physical Review B
5. Transition Metal Borides: Superhard versus Ultra‐incompressible
   Qinfen Gu, Günter Krauss, Walter Steurer · 2008 · Advanced Materials
6. 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
7. Induced activation of the commercial Cu/ZnO/Al2O3 catalyst for the steam reforming of methanol
   Li, Didi, Xu, Fang, Tang, Xuan, Dai, Sheng, Pu, Tiancheng, Liu, Xianglin, Tian, Pengfei, Xuan, Fuzhen, Xu, Zhi, Wachs, Israel E. et al. · 2022 · Nature Catalysis
8. 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
9. Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
   Kristin Aslaug Persson, Bryn L. Waldwick, Predrag Lazić, Gerbrand Ceder · 2012 · Physical Review B
10. Machine Learning Force Fields: Construction, Validation, and Outlook
    Venkatesh Botu, Rohit Batra, James Chapman, Rampi Ramprasad · 2016 · The Journal of Physical Chemistry C
11. 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
12. \mathcal{O}(N) methods in electronic structure calculations
    David R. Bowler, Tsuyoshi Miyazaki · 2012 · Reports on Progress in Physics
13. Inverse ZrO2/Cu as a highly efficient methanol synthesis catalyst from CO2 hydrogenation
    Congyi Wu, Lili Lin, Jinjia Liu, Jingpeng Zhang, Feng Zhang, Tong Zhou, Ning Rui, Siyu Yao, Yuchen Deng, Feng Lin Yang et al. · 2020 · Nature Communications
14. Tantalum-stabilized ruthenium oxide electrocatalysts for industrial water electrolysis
    Jiahao Zhang, Xianbiao Fu, Soonho Kwon, Kaifeng Chen, Xiaozhi Liu, Jin Yang, Haoran Sun, Yanchang Wang, Tomoki Uchiyama, Yoshiharu Uchimoto et al. · 2025 · Science
15. Phonon-phonon interactions in transition metals
    Laurent Chaput, Atsushi Togo, Isao Tanaka, G. Hug · 2011 · Physical Review B
16. van der Waals Heterostructure of Phosphorene and Graphene: Tuning the Schottky Barrier and Doping by Electrostatic Gating
    José E. Padilha, A. Fazzio, Antônio J. R. da Silva · 2015 · Physical Review Letters
17. Atomistic modeling of interfaces and their impact on microstructure and properties
    Yuri M. Mishin, Mark Asta, Ju Li · 2009 · Acta Materialia
18. A Molecular Mechanism for the Chemoselective Hydrogenation of Substituted Nitroaromatics with Nanoparticles of Gold on TiO2 Catalysts: A Cooperative Effect between Gold and the Support
    Mercè Boronat, Patricia Concepción, Avelino Corma, Silvia González, Francesc Illas, Pedro Serna · 2007 · Journal of the American Chemical Society
19. Interface engineering: The Ni(OH)2/MoS2 heterostructure for highly efficient alkaline hydrogen evolution
    Bao Zhang, Jia Liu, Jinsong Wang, Yunjun Ruan, Xiao Yuan Ji, Kui Xu, Chi Chen, Houzhao Wan, Ling Miao, Jianjun Jiang · 2017 · Nano Energy
20. Boosting photocatalytic hydrogen production from water by photothermally induced biphase systems
    Shaohui Guo, Xuanhua Li, Ju Li, Bingqing Wei · 2021 · Nature Communications
21. 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
22. Ultrathin rhodium nanosheets
    Haohong Duan, Ning Yan, Rong Yu, Chun‐Ran Chang, Gang Zhou, Han‐Shi Hu, Hongpan Rong, Zhiqiang Niu, Junjie Mao, Hiroyuki Asakura et al. · 2014 · Nature Communications
23. Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
    Thomas A. Manz · 2017 · RSC Advances
24. Unified picture of anionic redox in Li/Na-ion batteries
    Mouna Ben Yahia, Jean Vergnet, Matthieu Saubanère, Marie‐Liesse Doublet · 2019 · Nature Materials
25. Improved initial guess for minimum energy path calculations
    Søren Smidstrup, Andreas Pedersen, Kurt Stokbro, Hannes Jónsson · 2014 · The Journal of Chemical Physics
26. Markedly Enhanced Oxygen Reduction Activity of Single-Atom Fe Catalysts via Integration with Fe Nanoclusters
    Xiang Ao, Wei Zhang, Zhishan Li, Jiangang Li, Luke Soule, Xing Huang, Wei‐Hung Chiang, Hao Ming Chen, Chundong Wang, Meilin Liu et al. · 2019 · ACS Nano
27. A revised mechanistic model for sodium insertion in hard carbons
    Heather Au, Hande Alptekin, Anders C. S. Jensen, Emilia Olsson, Christopher A. O’Keefe, Thomas H. Smith, Maria Crespo Ribadeneyra, Thomas Fraser Headen, Clare P. Grey, Qiong Cai et al. · 2020 · Energy & Environmental Science
28. 3D N-doped ordered mesoporous carbon supported single-atom Fe-N-C catalysts with superior performance for oxygen reduction reaction and zinc-air battery
    Junxing Han, Hongliang Bao, Jian‐Qiang Wang, Lirong Zheng, Shaorui Sun, Zhong Lin Wang, Chunwen Sun · 2020 · Applied Catalysis B: Environmental
29. Quantum-limit Chern topological magnetism in TbMn6Sn6
    Jia‐Xin Yin, Wenlong Ma, Tyler A. Cochran, Xitong Xu, Songtian Sonia Zhang, Hung‐Ju Tien, Nana Shumiya, Guangming Cheng, Kun Jiang, Biao Lian et al. · 2020 · Nature
30. A strong ferroelectric ferromagnet created by means of spin–lattice coupling
    June Hyuk Lee, Lei Fang, Eftihia Vlahos, Xianglin Ke, Young Woo Jung, Lena Fitting Kourkoutis, Jong‐Woo Kim, Philip J. Ryan, Tassilo Heeg, Martin Roeckerath et al. · 2011 · Nature
31. Graphyne and Graphdiyne: Promising Materials for Nanoelectronics and Energy Storage Applications
    Srinivasu Kancharlapalli, Swapan Kumar Ghosh · 2012 · The Journal of Physical Chemistry C
32. Epitaxial Heterogeneous Interfaces on N‐NiMoO4/NiS2 Nanowires/Nanosheets to Boost Hydrogen and Oxygen Production for Overall Water Splitting
    Li An, Jianrui Feng, Yu Zhang, Rui Wang, Hanwen Liu, Gui‐Chang Wang, Fangyi Cheng, Pinxian Xi · 2018 · Advanced Functional Materials
33. Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics
    Anna J. Lehner, Douglas H. Fabini, Hayden A. Evans, Claire‐Alice Hébert, Sara R. Smock, Jerry Hu, Hengbin Wang, Josef W. Zwanziger, Michael L. Chabinyc, Ram Seshadri · 2015 · Chemistry of Materials
34. Trifluoroacetate induced small-grained CsPbBr3 perovskite films result in efficient and stable light-emitting devices
    Haoran Wang, Xiaoyu Zhang, Qianqian Wu, Fan Cao, Dongwen Yang, Yuequn Shang, Zhijun Ning, Wei Zhang, Weitao Zheng, Yanfa Yan et al. · 2019 · Nature Communications
35. Mechanistic origin of high strength in refractory BCC high entropy alloys up to 1900K
    Francesco Maresca, W.A. Curtin · 2019 · Acta Materialia
36. Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
    Hautier, Geoffroy, Ong, Shyue Ping, Jain, Anubhav, Moore, Charles J., Ceder, Gerbrand · 2012 · Physical Review B
37. Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory
    Xiaowa Nie, Wenjia Luo, Michael John Janik, Aravind Asthagiri · 2014 · Journal of Catalysis
38. Atomically-thin molybdenum nitride nanosheets with exposed active surface sites for efficient hydrogen evolution
    Junfeng Xie, Shuang Li, Xiaodong Zhang, Jiajia Zhang, Ruoxing Wang, Hao Zhang, Bicai Pan, Yi Xie · 2014 · Chemical Science
39. Developing Ni single-atom sites in carbon nitride for efficient photocatalytic H2O2 production
    Xu Zhang, Hui Dong Su, Peixin Cui, Yongyong Cao, Zhenyuan Teng, Qitao Zhang, Yang Wang, Yibo Feng, Ran Feng, Jixiang Hou et al. · 2023 · Nature Communications
40. System‐Dependent Dispersion Coefficients for the DFT‐D3 Treatment of Adsorption Processes on Ionic Surfaces
    Stephan Ehrlich, Jonas Moellmann, Werner Reckien, Thomas Bredow, Stefan Grimme · 2011 · ChemPhysChem
41. Superconductivity in the Z 2 kagome metal KV 3 Sb 5
    Brenden R. Ortiz, Paul M. Sarte, Eric Kenney, Michael J. Graf, Samuel M. L. Teicher, Ram Seshadri, Stephen D. Wilson · 2021 · Physical Review Materials
42. Germanene: the germanium analogue of graphene
    Adil Acun, Lixin Zhang, Pantelis Bampoulis, Mina Farmanbar, Arie van Houselt, Alexander N. Rudenko, Magalı́ Lingenfelder, Geert Brocks, Bene Poelsema B, Mikhail I. Katsnelson et al. · 2015 · Journal of Physics Condensed Matter
43. 10,000-h-stable intermittent alkaline seawater electrolysis
    Qihao Sha, Shiyuan Wang, Li Yan, Yisui Feng, Zhuang Zhang, Shihang Li, Xinlong Guo, Tianshui Li, Hui Li, Zhongbin Zhuang et al. · 2025 · Nature
44. Ultrabroadband and High-Detectivity Photodetector Based on WS 2 /Ge Heterojunction through Defect Engineering and Interface Passivation
    Di Wu, Jiawen Guo, Chao‐qiang Wang, Xiaoyan Ren, Yongsheng Chen, Pei Lin, Longhui Zeng, Zhifeng Shi, Xinjian Li, Chongxin Shan et al. · 2021 · ACS Nano
45. Nonlinear lattice dynamics as a basis for enhanced superconductivity in YBa2Cu3O6.5
    Roman Mankowsky, Alaska Subedi, M. Först, S. O. Mariager, Matthieu Chollet, Henrik Till Lemke, Joseph S. Robinson, James M. Glownia, Michael P. Minitti, Alex Frañó et al. · 2014 · Nature
46. A nitrogen-rich covalent organic framework for simultaneous dynamic capture of iodine and methyl iodide
    Linwei He, Long Chen, Xinglong Dong, Shitong Zhang, Mingxing Zhang, Xing Dai, Xiajie Liu, Peng Lin, Kunfeng Li, Cailing Chen et al. · 2020 · Chem
47. Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors
    Leitao Liu, S. Bala Kumar, Yijian Ouyang, Jing Hua Guo · 2011 · IEEE Transactions on Electron Devices
48. Oxygen‐Vacancy Abundant Ultrafine Co3O4/Graphene Composites for High‐Rate Supercapacitor Electrodes
    Shuhua Yang, Yuanyue Liu, Yufeng Hao, Xiaopeng Yang, William A. Goddard, Xiaoli Zhang, Bingqiang Cao · 2018 · Advanced Science
49. First-principles calculation of the structure and magnetic phases of hematite
    G. Rollmann, A. Rohrbach, P. Entel, J. Häfner · 2004 · Physical Review B
50. Effect of MnO 2 Crystal Structure on Aerobic Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid
    Eri Hayashi, Yui Yamaguchi, Keigo Kamata, Naoki Tsunoda, Yu Kumagai, Fumiyasu Oba, Masahiko Hara · 2019 · Journal of the American Chemical Society
51. High-Entropy Alloys as Catalysts for the CO 2 and CO Reduction Reactions
    Jack K. Pedersen, Thomas A. A. Batchelor, Alexander Bagger, Jan Rossmeisl · 2020 · ACS Catalysis
52. Phosphorene analogues: Isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure
    Lídia C. Gomes, Alexandra Carvalho · 2015 · Physical Review B
53. Stacking fault energies of face-centered cubic concentrated solid solution alloys
    Shijun Zhao, G. Malcolm Stocks, Yanwen Zhang · 2017 · Acta Materialia
54. Room-Temperature Methane Conversion by Graphene-Confined Single Iron Atoms
    Xiaoju Cui, Haobo Li, Yan Wang, Yuanli Hu, Lei Hua, Haiyang Li, Xiuwen Han, Qingfei Liu, Fan Yang, Limin He et al. · 2018 · Chem
55. Redirecting dynamic surface restructuring of a layered transition metal oxide catalyst for superior water oxidation
    Jian Wang, Sejun Kim, Jiapeng Liu, Yang Gao, Subin Choi, Jeongwoo Han, Hyeyoung Shin, Sugeun Jo, Juwon Kim, Francesco Ciucci A et al. · 2021 · Nature Catalysis
56. Identifying and tailoring C–N coupling site for efficient urea synthesis over diatomic Fe–Ni catalyst
    Xiaoran Zhang, Xiaorong Zhu, Shuowen Bo, Chen Chen, Mengyi Qiu, Xiaoxiao Wei, Nihan He, Chao Ying Xie, Wei Chen, Jianyun Zheng et al. · 2022 · Nature Communications
57. Direct seawater electrolysis by adjusting the local reaction environment of a catalyst
    Jiaxin Guo, Yao Zheng, Zhenpeng Hu, Caiyan Zheng, Jing Mao, Kun Du, Mietek Jaroniec, Shi‐Zhang Qiao, Tao Ling · 2023 · Nature Energy
58. Adsorption of Small Organic Molecules on Graphene
    Petr Lazar, František Karlický, Petr Jurečka, Mikuláš Kocman, Eva Otyepková, Klara Šafářová, Michal Otyepka · 2013 · Journal of the American Chemical Society
59. From point to extended defects in two-dimensional MoS 2 : Evolution of atomic structure under electron irradiation
    Hannu‐Pekka Komsa, Simon Kurasch, Ossi Lehtinen, Ute A. Kaiser, Arkady V. Krasheninnikov · 2013 · Physical Review B
60. Tuning local chemistry of P2 layered-oxide cathode for high energy and long cycles of sodium-ion battery
    Chenchen Wang, Luojia Liu, Shuo Zhao, Yanchen Liu, Yubo Yang, Haijun Yu, Suwon Lee, Gi‐Hyeok Lee, Yong‐Mook Kang, Rong Liu et al. · 2021 · Nature Communications
61. Graphite and Graphene as Perfect Spin Filters
    Volodimir Karpan, Gianluca Giovannetti, Petr A. Khomyakov, Mohand Talanana, A.A. Starikov, M. Zwierzycki, Jeroen van den Brink, Geert Brocks, Paul J. Kelly · 2007 · Physical Review Letters
62. Partial Dissociation of Water on Ru(0001)
    Peter J. Feibelman · 2002 · Science
63. Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting
    Chongyi Ling, Li Shi, Yixin Ouyang, Xiao Cheng Zeng, Jinlan Wang · 2017 · Nano Letters
64. Confined local oxygen gas promotes electrochemical water oxidation to hydrogen peroxide
    Chuan Xia, Seoin Back, Stefan Ringe, Kun Peng Jiang, Fanhong Chen, Xiaoming Sun, Samira Siahrostami, Karen Chan, Haotian Wang · 2020 · Nature Catalysis
65. Harvesting waste heat with flexible Bi2Te3 thermoelectric thin film
    Zhuanghao Zheng, Xiao‐Lei Shi, Dongwei Ao, Wei‐Di Liu, Meng Li, Liangzhi Kou, Yue‐Xing Chen, Fu Li, Meng Wei, Guangxing Liang et al. · 2022 · Nature Sustainability
66. Customized reaction route for ruthenium oxide towards stabilized water oxidation in high-performance PEM electrolyzers
    Zhaoping Shi, Ji Li, Yibo Wang, Shiwei Liu, Jianbing Zhu, Xian Wang, Xian Wang, Jing Ni, Zheng Jiang, Lijuan Zhang et al. · 2023 · Nature Communications
67. Atomically dispersed Pt and Fe sites and Pt–Fe nanoparticles for durable proton exchange membrane fuel cells
    2022
68. Self-Accelerating CO Sorption in a Soft Nanoporous Crystal
    Hiroshi Satō, Wataru Kosaka, Ryotaro Matsuda, Akihiro Hori, Yuh Hijikata, Rodion V. Belosludov, Shigeyoshi Sakaki, Masaki Takata, Susumu Kitagawa · 2013 · Science
69. Geometric Frustration of Icosahedron in Metallic Glasses
    Akihiko Hirata, Lijing Kang, Takeshi Fujita, B. A. Klumov, Kaname Matsue, Motoko Kotani, Alain Reza Yavari, Mingwei W. Chen · 2013 · Science
70. Scale-free ferroelectricity induced by flat phonon bands in HfO 2
    Hyun‐Jae Lee, Minseong Lee, Kyoungjun Lee, Jinhyeong Jo, Hyemi Yang, Yungyeom Kim, Seung Chul Chae, Umesh Vasudeo Waghmare, Jun Hee Lee · 2020 · Science
71. Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid
    Danylo Zherebetskyy, Marcus Scheele, Yingjie Zhang, Noah D. Bronstein, Christopher Thompson, David K. Britt, Miquel Salmerón, A. Paul Alivisatos, Lin‐Wang Wang · 2014 · Science
72. Threefold Increase in the Young’s Modulus of Graphite Negative Electrode during Lithium Intercalation
    Yue Qi, Haibo Guo, Louis G. Hector, Adam Timmons · 2010 · Journal of The Electrochemical Society
73. Distinctive defects engineering in graphitic carbon nitride for greatly extended visible light photocatalytic hydrogen evolution
    Ping Niu, Man Qiao, Yafei Li, Liang Wei Huang, Tianyou Zhai · 2017 · Nano Energy
74. Anomalous High‐Temperature Superconductivity in YH 6
    Ivan A. Troyan, Dmitrii V. Semenok, Alexander G. Kvashnin, A. V. Sadakov, O. A. Sobolevskiy, V. M. Pudalov, Anna Gennadievna Ivanova, Vitali B. Prakapenka, Eran Greenberg, Alexander G. Gavriliuk et al. · 2021 · Advanced Materials
75. Efficient oxygen evolution electrocatalysis in acid by a perovskite with face-sharing IrO6 octahedral dimers
    Lan Yang, Guangtao Yu, Xuan Ai, Wensheng Yan, Hengli Duan, Wei Chen, Xiaotian Li, Ting Wang, Chenghui Zhang, Xuri Huang et al. · 2018 · Nature Communications
76. An ultrafast symmetry switch in a Weyl semimetal
    Edbert Jarvis Sie, Clara M. Nyby, C. D. Pemmaraju, Suji Park, Xiaozhe Shen, Jie Yang, Matthias C. Hoffmann, Benjamin K. Ofori-Okai, Renkai Li, Alexander H. Reid et al. · 2018 · Nature
77. Theoretical Insights into Superior Nitrate Reduction to Ammonia Performance of Copper Catalysts
    Tao Hu, Changhong Wang, Mengting Wang, Chang Ming Li, Chunxian Guo · 2021 · ACS Catalysis
78. Electronic and magnetic properties of 3d transition-metal atom adsorbed graphene and graphene nanoribbons
    Hâldun Sevinçli, Mehmet Topsakal, Engin Durgun, S. Çiraci · 2008 · Physical Review B
79. Unexpected Stable Stoichiometries of Sodium Chlorides
    Weiwei Zhang, Артем Ромаевич Оганов, Alexander F. Goncharov, Qiang Zhu, Salah Eddine Boulfelfel, Andriy O. Lyakhov, Elissaios Stavrou, Maddury S. Somayazulu, Vitali B. Prakapenka, Zuzana Konôpková · 2013 · Science
80. Identification of Cu(100)/Cu(111) Interfaces as Superior Active Sites for CO Dimerization During CO 2 Electroreduction
    Zhi‐Zheng Wu, Xiaolong Zhang, Zhuang‐Zhuang Niu, Fei‐Yue Gao, Peng‐Peng Yang, Li‐Ping Chi, Lei Shi, Wensen Wei, Ren Liu, Zhi Chen et al. · 2021 · Journal of the American Chemical Society
81. Electronic properties of the MoS 2 -WS 2 heterojunction
    Krzysztof Kośmider, Joaquín Fernández-Rossier · 2013 · Physical Review B
82. Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry
    Byron K. Peters, Kevin X. Rodriguez, Solomon H. Reisberg, Sebastian B. Beil, David P. Hickey, Yu Kawamata, Michael Raymond Collins, Jeremy T. Starr, Longrui Chen, Sagar Udyavara et al. · 2019 · Science
83. Rationale of Drug Encapsulation and Release from Biocompatible Porous Metal–Organic Frameworks
    Denise Paula da Cunha, Mouna Ben Yahia, Shaun A. Hall, Stuart R. Miller, Hubert Chevreau, Erik Elkaı̈m, Guillaume Maurin, Patricia Horcajada, Christian Serre · 2013 · Chemistry of Materials
84. Spin pinning effect to reconstructed oxyhydroxide layer on ferromagnetic oxides for enhanced water oxidation
    Tianze Wu, Xiao Ren, Yuanmiao Sun, Shengnan Sun, Guoyu Xian, Günther G. Scherer, Adrian C. Fisher, Daniel Mandler, Joel W. Ager, Alexis Grimaud et al. · 2021 · Nature Communications
85. Efficient carrier transport in halide perovskites: theoretical perspectives
    Mao‐Hua Du · 2014 · Journal of Materials Chemistry A
86. Formation of monatomic metallic glasses through ultrafast liquid quenching
    Li Sheng Zhong, Jiangwei Wang, H. W. Sheng, Ze Zhang, Scott X. Mao · 2014 · Nature
87. All Magic Angles in Twisted Bilayer Graphene are Topological
    Zhida Song, Zhijun Wang, Wujun Shi, Gang Li, Chen Fang, Bogdan Andrei Bernevig · 2019 · Physical Review Letters
88. Uniform nucleation and epitaxy of bilayer molybdenum disulfide on sapphire
    Lei Liu, Taotao Li, Liang Ma, Weisheng Li, Si Jian Gao, Wenjie Sun, Ruikang Dong, Xilu Zou, Dongxu Fan, Liangwei Shao et al. · 2022 · Nature
89. Electrical conductivity for warm, dense aluminum plasmas and liquids
    M. P. Desjarlais, Joel D. Kress, Lee A. Collins · 2002 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
90. The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning
    Fredrik Eriksson, Erik Fransson, Paul Erhart · 2019 · Advanced Theory and Simulations
91. Lattice plainification advances highly effective SnSe crystalline thermoelectrics
    Dongrui Liu, Dongyang Wang, Tao Hong, Ziyuan Wang, Yuping Wang, Yongxin Qin, Lizhong Su, Tianyu Yang, Xiang Gao, Zhen‐Hua Ge et al. · 2023 · Science
92. Unusual Sabatier principle on high entropy alloy catalysts for hydrogen evolution reactions
    2024
93. Atomically controlled substitutional boron-doping of graphene nanoribbons
    Shigeki Kawai, Shohei Saito, Shinichiro Osumi, Shigehiro Yamaguchi, Adam Stuart Foster, Peter Spijker, Ernst Meyer · 2015 · Nature Communications
94. First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization
    Chunmei Zhang, Yihan Nie, Stefano Sanvito, Aijun Du · 2019 · Nano Letters
95. Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches
    René Hausbrand, Gennady Cherkashinin, Helmut Ehrenberg, Melanie Gröting, Karsten Albe, C. Hess, Wolfram Jaegermann · 2014 · Materials Science and Engineering B
96. First-principles study of alkali metal-graphite intercalation compounds
    Kunihiro Nobuhara, Hideki Nakayama, Masafumi Nose, Shinji Nakanishi, Hideki Iba · 2013 · Journal of Power Sources
97. Activating Inert Basal Planes of MoS 2 for Hydrogen Evolution Reaction through the Formation of Different Intrinsic Defects
    Yixin Ouyang, Chongyi Ling, Qian Chen, Zilu Wang, Li Shi, Jinlan Wang · 2016 · Chemistry of Materials
98. Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe 1 − x Co x alloys
    Soner Steiner, Sergii Khmelevskyi, Martijn Marsman, Georg Kresse · 2016 · Physical review. B./Physical review. B
99. Carbon dissolution and diffusion in ferrite and austenite from first principles
    De‐en Jiang, Emily A. Carter · 2003 · Physical review. B, Condensed matter
100. Band alignment of two-dimensional semiconductors for designing heterostructures with momentum space matching
     V. Ongun Özçelik, Javad G. Azadani, Ce Yang, Steven J. Koester, Tony Low · 2016 · Physical review. B./Physical review. B