From ultrasoft pseudopotentials to the projector augmented-wave method

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Items 201–300 of 1,099

1. Damp heat–stable perovskite solar cells with tailored-dimensionality 2D/3D heterojunctions
   Randi Azmi, Esma Ugur, Akmaral Seitkhan, Faisal Aljamaan, Anand Selvin Subbiah, Jiang Liu, George T. Harrison, Mohamad Insan Nugraha, Mathan Kumar Eswaran, Maxime Babics et al. · 2022 · Science
2. Evidence of the Existence of Magnetism in Pristine VX 2 Monolayers (X = S, Se) and Their Strain-Induced Tunable Magnetic Properties
   Yandong Ma, Ying Dai, Meng Guo, Chengwang Niu, Yingtao Zhu, Baibiao Huang · 2012 · ACS Nano
3. 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
4. Periodic Segregation of Solute Atoms in Fully Coherent Twin Boundaries
   Jian‐Feng Nie, Yuman Zhu, Jefferson Zhe Liu, Xiya Fang · 2013 · Science
5. 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
6. Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting
   Houlong L. Zhuang, Richard G. Hennig · 2013 · Chemistry of Materials
7. Surface Chemistry Mechanism of Ultra-Low Interfacial Resistance in the Solid-State Electrolyte Li 7 La 3 Zr 2 O 12
   Asma Sharafi, Eric Kazyak, Andrew L. Davis, Seungho Yu, Travis Thompson, Donald J. Siegel, Neil P. Dasgupta, Jeff S. Sakamoto · 2017 · Chemistry of Materials
8. Unusual infrared-absorption mechanism in thermally reduced graphene oxide
   Müge Açık, Geunsik Lee, Cecilia Mattevi, Manish Chhowalla, K. Cho, Yves Jean Chabal · 2010 · Nature Materials
9. Diisopropylammonium Bromide Is a High-Temperature Molecular Ferroelectric Crystal
   Da‐Wei Fu, Hong‐Ling Cai, Yuanming Liu, Qiong Ye, Wen Zhang, Yi Zhang, Xueyuan Chen, Gianluca Giovannetti, Massimo Capone, Jiangyu Li et al. · 2013 · Science
10. Breaking the Speed Limits of Phase-Change Memory
    Desmond K. Loke, Tae Hoon Lee, W. J. Wang, Lu Shi, Rong Juan Zhao, Yee‐Chia Yeo, Tow Chong Chong, Stephen R. Elliott · 2012 · Science
11. Band structure diagram paths based on crystallography
    Yoyo Hinuma, Giovanni Pizzi, Yu Kumagai, Fumiyasu Oba, Isao Tanaka · 2016 · Computational Materials Science
12. Higher-order topology in bismuth
    Frank Schindler, Zhijun Wang, Maia G. Vergniory, Ashley M. Cook, Anil Murani, Shamashis Sengupta, Alik Yu. Kasumov, R. Deblock, Sangjun Jeon, Ilya Drozdov et al. · 2018 · Nature Physics
13. 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
14. 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
15. Defect identification in semiconductors with positron annihilation: Experiment and theory
    Filip Tuomisto, Ilja Makkonen · 2013 · Reviews of Modern Physics
16. Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
    Keith, John A., Vassilev-Galindo, Valentin, Cheng, Bingqing, Chmiela, Stefan, Gastegger, Michael, Müller, Klaus-Robert, Tkatchenko, Alexandre · 2021 · Chemical Reviews
17. 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
18. Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers
    Federico Calle‐Vallejo, David Loffreda, Marc T. M. Koper, Philippe Sautet · 2015 · Nature Chemistry
19. Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: A joint experimental and theoretical study
    Bo Xu, Christopher R. Fell, Miaofang Chi, Ying Shirley Meng · 2011 · Energy & Environmental Science
20. Highly selective oxygen reduction to hydrogen peroxide on transition metal single atom coordination
    Kun Peng Jiang, Seoin Back, Austin J. Akey, Chuan Xia, Yongfeng Hu, Wentao Liang, Diane Schaak, Eli Stavitski, Jens K. Nørskov, Samira Siahrostami et al. · 2019 · Nature Communications
21. Quantum computing with defects
    Justin R. Weber, William F. Koehl, Joel Basile Varley, Anderson Janotti, Bob B. Buckley, Chris G. Van de Walle, D. D. Awschalom · 2010 · Proceedings of the National Academy of Sciences
22. 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
23. 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
24. 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
25. Highly efficient decomposition of ammonia using high-entropy alloy catalysts
    Pengfei Xie, Yonggang Yao, Zhennan Huang, Zhenyu Liu, Junlei Zhang, Tangyuan Li, Guofeng Wang, Reza Shahbazian‐Yassar, Liangbing Hu, Chao Wang · 2019 · Nature Communications
26. The role of adsorbed hydroxide in hydrogen evolution reaction kinetics on modified platinum
    McCrum, Ian T., Koper, Marc T. M. · 2020 · Nature Energy
27. 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
28. Li−Fe−P−O 2 Phase Diagram from First Principles Calculations
    Shyue Ping Ong, Lei Wang, Byoungwoo Kang, Gerbrand Ceder · 2008 · Chemistry of Materials
29. Graphite Oxide as a Photocatalyst for Hydrogen Production from Water
    Te-Fu Yeh, Jhih‐Ming Syu, Ching Jung Cheng, Ting‐Hsiang Chang, Hsisheng Teng · 2010 · Advanced Functional Materials
30. Strengthening in multi-principal element alloys with local-chemical-order roughened dislocation pathways
    Qing‐Jie Li, Howard Sheng, Evan Ma · 2019 · Nature Communications
31. 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
32. 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
33. Semiempirical van der Waals correction to the density functional description of solids and molecular structures
    Frank Ortmann, F. Bechstedt, W. G. Schmidt · 2006 · Physical Review B
34. 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
35. Lasing in robust cesium lead halide perovskite nanowires
    Samuel W. Eaton, Minliang Lai, Natalie A. Gibson, Andrew Barnabas Wong, Letian Dou, Jie Ma, Lin‐Wang Wang, Stephen R. Leone, Peidong Yang · 2016 · Proceedings of the National Academy of Sciences
36. Hybrid Improper Ferroelectricity: A Mechanism for Controllable Polarization-Magnetization Coupling
    Nicole A. Benedek, Craig J. Fennie · 2011 · Physical Review Letters
37. 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
38. 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
39. Above-room-temperature ferroelectricity in a single-component molecular crystal
    Sachio Horiuchi, Y. Tokunaga, Gianluca Giovannetti, Silvia Picozzi, H. Itoh, Ryo Shimano, Reiji Kumai, Y. Tokura · 2010 · Nature
40. Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria
    Michael Nolan, Sonja Grigoleit, Dean C. Sayle, Stephen C. Parker, Graeme W. Watson · 2005 · Surface Science
41. Ideal Pure Shear Strength of Aluminum and Copper
    Shigenobu Ogata, Ju Li, Sidney Yip A · 2002 · Science
42. Design of Narrow-Gap TiO2 : A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity
    Yanqin Gai, Jingbo Li, Shu‐Shen Li, Jian‐Bai Xia, Su‐Huai Wei · 2009 · Physical Review Letters
43. Magnesium based materials for hydrogen based energy storage: Past, present and future
    Volodymyr A. Yartys, Mykhaylo V. Lototskyy, Etsuo Akiba, Rene Albert, Vladimir E. Antonov, J.R. Ares, Marcello Baricco, Natacha Bourgeois, Craig E. Buckley, José M. Bellosta von Colbe et al. · 2019 · International Journal of Hydrogen Energy
44. 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
45. Atomic-layered Au clusters on α-MoC as catalysts for the low-temperature water-gas shift reaction
    Siyu Yao, Xiao Zhang, Wu Zhou, Rui Gao, Wenqian Xu, Yifan Ye, Lili Lin, Xiaodong Wen, Ping Liu, Bingbing Chen et al. · 2017 · Science
46. 2D MoS2 as an efficient protective layer for lithium metal anodes in high-performance Li–S batteries
    Eunho Cha, Mumukshu D. Patel, Juhong Park, Jeongwoon Hwang, Vish Prasad, K. Cho, Wonbong Choi · 2018 · Nature Nanotechnology
47. Nitrogen-doped tungsten carbide nanoarray as an efficient bifunctional electrocatalyst for water splitting in acid
    Han, Nana, Yang, Ke R., Lu, Zhiyi, Li, Yingjie, Xu, Wenwen, Gao, Tengfei, Cai, Zhao, Zhang, Ying, Batista, Victor S., Liu, Wen et al. · 2018 · Nature Communications
48. Increasing the Visible Light Absorption of Graphitic Carbon Nitride (Melon) Photocatalysts by Homogeneous Self‐Modification with Nitrogen Vacancies
    Ping Niu, Lichang Yin, Yongqiang Yang, Gang Liu, Hui–Ming Cheng · 2014 · Advanced Materials
49. Platinum single-atom catalyst coupled with transition metal/metal oxide heterostructure for accelerating alkaline hydrogen evolution reaction
    Zhou, Kai Ling, Wang, Zelin, Han, Chang Bao, Ke, Xiaoxing, Wang, Changhao, Jin, Yuhong, Zhang, Qianqian, Liu, Jingbing, Wang, Hao, Yan, Hui · 2021 · Nature Communications
50. Reversible and cooperative photoactivation of single-atom Cu/TiO2 photocatalysts
    Byoung‐Hoon Lee, Sunghak Park, Minho Kim, Arun K. Sinha, Seong Chan Lee, Euiyeon Jung, Woo Je Chang, Kug‐Seung Lee, Jeong Hyun Kim, Sung‐Pyo Cho et al. · 2019 · Nature Materials
51. Bismuth Single Atoms Resulting from Transformation of Metal–Organic Frameworks and Their Use as Electrocatalysts for CO2 Reduction
    Erhuan Zhang, Tao Wang, Ke Xin Yu, Jia Liu, Wenxing Chen, Ang Li, Hongpan Rong, Rui Lin, Shufang Ji, Xusheng Zheng et al. · 2019 · Journal of the American Chemical Society
52. van der Waals density functional made accurate
    Ikutaro Hamada · 2014 · Physical Review B
53. Unraveling the electronegativity-dominated intermediate adsorption on high-entropy alloy electrocatalysts
    Jiace Hao, Zechao C. Zhuang, Kecheng Cao, Guohua Gao, Chan Wang, Feili Lai, Shuanglong Lu, Piming Ma, Weifu Dong, Tianxi X. Liu et al. · 2022 · Nature Communications
54. Interfacial ferroelectricity by van der Waals sliding
    M. Vizner Stern, Y. Waschitz, W. Cao, I. Nevo, K. Watanabe, T. Taniguchi, E. Sela, M. Urbakh, O. Hod, M. Ben Shalom · 2021 · Science
55. Distribution control enables efficient reduced-dimensional perovskite LEDs
    Dongxin Ma, Kebin Lin, Yitong Dong, Hitarth Choubisa, Andrew H. Proppe, Dan Wu, Ya‐Kun Wang, Bin Chen, Peicheng Li, James Zhangming Fan et al. · 2021 · Nature
56. 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. · 2010 · Nature
57. A lithium–oxygen battery based on lithium superoxide
    Jun Biao Lu, Yun Jung Lee, Xiangyi Luo, Kah Chun Lau, Mohammad Asadi, Hsien‐Hau Wang, Scott M. Brombosz, Jianguo Wen, Dengyun Zhai, Zonghai Chen et al. · 2016 · Nature
58. Polymer-modified halide perovskite films for efficient and stable planar heterojunction solar cells
    Lijian Zuo, Hexia Guo, Dane W. deQuilettes, Sarthak Jariwala, Nicholas De Marco, Shiqi Dong, Ryan H. DeBlock, David S. Ginger, Bruce Dunn, Mingkui Wang et al. · 2017 · Science Advances
59. The metallization and superconductivity of dense hydrogen sulfide
    Yinwei Li, Jian Hao, Hanyu Liu, Yanling Li, Yanming Ma · 2014 · The Journal of Chemical Physics
60. Epitaxial Growth of Single Layer Blue Phosphorus: A New Phase of Two-Dimensional Phosphorus
    Jia Lin Zhang, Songtao Zhao, Cheng Han, Zhunzhun Wang, Shu Zhong, Shuo Sun, Rui Guo, Xiong Zhou, Cheng Ding Gu, Kai Yuan et al. · 2016 · Nano Letters
61. Engineering Crystal Facet of α-MnO 2 Nanowire for Highly Efficient Catalytic Oxidation of Carcinogenic Airborne Formaldehyde
    Shaopeng Rong, Pengyi Zhang, Fang Liu, Yajie Yang · 2018 · ACS Catalysis
62. Light-activated photocurrent degradation and self-healing in perovskite solar cells
    Wanyi Nie, Jean‐Christophe Blancon, Amanda J. Neukirch, Kannatassen Appavoo, Hsinhan Tsai, Manish Chhowalla, Muhammad Ashraful Alam, Matthew Y. Sfeir, Claudine Katan, Jacky Even et al. · 2016 · Nature Communications
63. Sulfur vacancy-rich MoS2 as a catalyst for the hydrogenation of CO2 to methanol
    Jingting Hu, Liang Yu, Jiao Deng, Yong Wang, Kang Cheng, Chao Ma, Qinghong Zhang, Wu Wen, Shengsheng Yu, Yang Pan et al. · 2021 · Nature Catalysis
64. Hollow Cobalt-Based Bimetallic Sulfide Polyhedra for Efficient All-pH-Value Electrochemical and Photocatalytic Hydrogen Evolution
    Huang, Zhen-Feng, Song, Jiajia, Li, Ke, Tahir, Muhammad, Wang, Yu-Tong, Pan, Lun, Wang, Li, Zhang, Xiangwen, Zou, Ji-Jun · 2016 · Journal of the American Chemical Society
65. Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
    Fumiyasu Oba, Atsushi Togo, Isao Tanaka, Joachim A. Paier, Georg Kresse · 2008 · Physical Review B
66. Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu 2 ZnSnS 4
    Shiyou Chen, Ji‐Hui Yang, Xiu Gong, Aron Walsh, Su‐Huai Wei · 2010 · Physical Review B
67. Hydrogen multicentre bonds
    Anderson Janotti, Chris G. Van de Walle · 2006 · Nature Materials
68. Identification of durable and non-durable FeNx sites in Fe–N–C materials for proton exchange membrane fuel cells
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69. Surface Chemistry of Ruthenium Dioxide in Heterogeneous Catalysis and Electrocatalysis: From Fundamental to Applied Research
    Herbert Over · 2012 · Chemical Reviews
70. Alkali-Stabilized Pt-OH x Species Catalyze Low-Temperature Water-Gas Shift Reactions
    Yanping Zhai, Danny Pierre, Rui Si, Weiling Deng, Peter A. Ferrin, Anand Udaykumar Nilekar, Guowen Peng, Jeffrey A. Herron, David C. Bell, Howard M. Saltsburg et al. · 2010 · Science
71. Gas–solid interfacial modification of oxygen activity in layered oxide cathodes for lithium-ion batteries
    Bao Qiu, Minghao Zhang, Lijun Wu, Jun Wang, Yonggao Xia, Danna Qian, Haodong Liu, Sunny Hy, Yan Chen, Ke An et al. · 2016 · Nature Communications
72. Performance enhancement and degradation mechanism identification of a single-atom Co–N–C catalyst for proton exchange membrane fuel cells
    Xiaohong Xie, Cheng He, Boyang Li, Yanghua He, David A. Cullen, Evan C. Wegener, Arthur Jeremy Kropf, Ulises Martinez, Yingwen Cheng, Mark Engelhard et al. · 2020 · Nature Catalysis
73. Enabling Direct H2O2 Production in Acidic Media through Rational Design of Transition Metal Single Atom Catalyst
    Jiajian Gao, Hong Bin Yang, Xiang Huang, Sung‐Fu Hung, Weizheng Cai, Chunmiao Jia, Shu Miao, Hao Ming Chen, Xiaofeng Yang, Yanqiang Huang et al. · 2020 · Chem
74. Robust intrinsic ferromagnetism and half semiconductivity in stable two-dimensional single-layer chromium trihalides
    Wei‐Bing Zhang, Qian Qu, Peng Zhu, Chi‐Hang Lam · 2015 · Journal of Materials Chemistry C
75. Lead halide–templated crystallization of methylamine-free perovskite for efficient photovoltaic modules
    Tongle Bu, Jing Li, Hengyi Li, Congcong Tian, Jie Su, Guoqing Tong, Luis K. Ono, Chao Wang, Zhipeng Lin, Nianyao Chai et al. · 2021 · Science
76. Predicted Magnetoelectric Effect in Fe / BaTiO 3 Multilayers: Ferroelectric Control of Magnetism
    Chun‐Gang Duan, S. S. Jaswal, Evgeny Y. Tsymbal · 2006 · Physical Review Letters
77. Structural and transport properties of ammonia along the principal Hugoniot
    Dafang Li, Cong Wang, Jun Feng Yan, Zhen‐Guo Fu, Ping Zhang · 2017 · Scientific Reports
78. Coralloid Carbon Fiber-Based Composite Lithium Anode for Robust Lithium Metal Batteries
    Rui Zhang, Xiang Chen, Xin Pu Shen, Xue‐Qiang Zhang, Xiaoru Chen, Xin‐Bing Cheng, Chong Yan, Chen‐Zi Zhao, Qiang Zhang · 2018 · Joule
79. Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
    Shiyou Chen, Xiu Gong, Aron Walsh · 2009 · Applied Physics Letters
80. First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter
    Christoph Loschen, Javier Carrasco, Konstantin M. Neyman, Francesc Illas · 2007 · Physical Review B
81. Decoupling electrolytes towards stable and high-energy rechargeable aqueous zinc–manganese dioxide batteries
    Cheng Ming Zhong, Bin Liu, Jia Ding, Xiaorui Liu, Yuwei Zhong, Yuan Li, Changbin Sun, Xiaopeng Han, Yida Deng, Naiqin Zhao et al. · 2020 · Nature Energy
82. Synthesis of Mo 4 VAlC 4 MAX Phase and Two-Dimensional Mo 4 VC 4 MXene with Five Atomic Layers of Transition Metals
    Grayson Deysher, Christopher E. Shuck, Kanit Hantanasirisakul, Nathan C. Frey, Alexandre C. Foucher, Kathleen Maleski, Asia S. Sarycheva, Vivek B. Shenoy, Eric A. Stach, Babak Anasori et al. · 2019 · ACS Nano
83. NWChem: Past, present, and future
    E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell et al. · 2020 · The Journal of Chemical Physics
84. Multicomponent electrocatalyst with ultralow Pt loading and high hydrogen evolution activity
    Jitendra N. Tiwari, Siraj Sultan, Chang Woo Myung, Taeseung Yoon, Nannan Li, Miran Ha, Ahmad Mosen Harzandi, Hyo Ju Park, Dong Yeon Kim, S. Selva Chandrasekaran et al. · 2018 · Nature Energy
85. Multi-site electrocatalysts for hydrogen evolution in neutral media by destabilization of water molecules
    Cao‐Thang Dinh, Ankit Jain, Francisco Pelayo García de Arquer, Phil De Luna, Jun Li, Ning Wang, X. R. Zheng, Jun Cai, Benjamin Z. Gregory, Oleksandr Voznyy et al. · 2018 · Nature Energy
86. Surface Termination Dependent Work Function and Electronic Properties of Ti3C2Tx MXene
    Thorsten Schultz, Nathan C. Frey, Kanit Hantanasirisakul, Soohyung Park, Steven J. May, Vivek B. Shenoy, Yury G. Gogotsi, Norbert Koch · 2019 · Chemistry of Materials
87. Iridium single-atom catalyst on nitrogen-doped carbon for formic acid oxidation synthesized using a general host–guest strategy
    Zhi Li, Yuanjun Chen, Shufang Ji, Yan Tang, Wenxing Chen, Ang Li, Jie Zhao, Yu Xiong, Yuen Shing Wu, Yue Gong et al. · 2020 · Nature Chemistry
88. Interfacial electronic effects control the reaction selectivity of platinum catalysts
    Guangxu Chen, Chaofa Xu, Xiaoqing Huang, Jinyu Ye, Lin Gu, Gang Li, Zichao Tang, Binghui Wu, Huayan Yang, Zipeng Zhao et al. · 2016 · Nature Materials
89. Selective oxidative dehydrogenation of propane to propene using boron nitride catalysts
    Joseph T. Grant, Carlos A. Carrero, Florian Göltl, Juan M. Venegas, Philipp Mueller, Samuel P. Burt, Sarah E. Specht, William P. McDermott, Alessandro Chieregato, Ive Hermans · 2016 · Science
90. Morphology and surface chemistry engineering toward PH-universal catalysts for hydrogen evolution at high current density
    Luo, Yuting, Tang, Lei, Khan, Usman, Yu, Qiangmin, Cheng, Hui-Ming, Zou, Xiaolong, Liu, Bilu · 2019 · Nature Communications
91. Cooperative CO2-to-ethanol conversion via enriched intermediates at molecule–metal catalyst interfaces
    Fengwang Li, Yuguang Li, Ziyun Wang, Jun Li, Dae‐Hyun Nam, Yanwei Lum, Mingchuan Luo, Xue Wang, Adnan Ozden, Sung‐Fu Hung et al. · 2019 · Nature Catalysis
92. Doping-Enhanced Short-Range Order of Perovskite Nanocrystals for Near-Unity Violet Luminescence Quantum Yield
    Zi‐Jun Yong, Shaoqiang Guo, Ju‐Ping Ma, Junying Zhang, Zhiyong Li, Ya-Meng Chen, Bin-Bin Zhang, Yang Zhou, Jie Shu, Jiali Gu et al. · 2018 · Journal of the American Chemical Society
93. Lattice dynamics of anharmonic solids from first principles
    Olle Hellman, Igor A. Abrikosov, Sergei I. Simak · 2011 · Physical Review B
94. Bypassing the Kohn-Sham equations with machine learning
    Felix Brockherde, Leslie Vogt-Maranto, Li Li, Mark E. Tuckerman, Kieron Burke, Klaus-Robert Müller · 2017 · Nature Communications
95. First-principles prediction of charge mobility in carbon and organic nanomaterials
    Jinyang Xi, Mengqiu Long, Ling Tang, Dong Wang, Zhigang Shuai · 2012 · Nanoscale
96. Interfacial Effects in Iron-Nickel Hydroxide–Platinum Nanoparticles Enhance Catalytic Oxidation
    Guangxu Chen, Yun Hong Zhao, Gang Fu, Paul N. Duchesne, Lin Gu, Yanping Zheng, Xuefei Weng, Mingshu Chen, Peng Zhang, Chih‐Wen Pao et al. · 2014 · Science
97. Surface Magnetoelectric Effect in Ferromagnetic Metal Films
    Chun‐Gang Duan, Julian P. Velev, R. F. Sabiryanov · 2008 · Physical Review Letters
98. Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduction Using Single-Atom Catalysts: A Computational Guideline
    Changhyeok Choi, Seoin Back, Na-Young Kim, Juhyung Lim, Yong‐Hyun Kim, Yousung Jung · 2018 · ACS Catalysis
99. Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides
    William E. Gent, Kipil Lim, Yufeng Liang, Qinghao Li, Taylor Barnes, Sung-Jin Ahn, Kevin H. Stone, Mitchell McIntire, Jihyun Hong, Jay Hyok Song et al. · 2017 · Nature Communications
100. Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier
     Yuanyue Liu, Paul Stradins, Su‐Huai Wei · 2016 · Science Advances