From ultrasoft pseudopotentials to the projector augmented-wave method

Cited by (1,098)

Items 501–600 of 1,098

1. Machine Learning Force Fields: Construction, Validation, and Outlook
   Venkatesh Botu, Rohit Batra, James Chapman, Rampi Ramprasad · 2016 · The Journal of Physical Chemistry C
2. Cascade of correlated electron states in the kagome superconductor CsV3Sb5
   He Zhao, Hong Li, Brenden R. Ortiz, Samuel M. L. Teicher, Takamori Park, Mengxing Ye, Ziqiang Wang, Leon Balents, Stephen D. Wilson, Ilija Zeljkovic · 2021 · Nature
3. Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
   Thomas A. Manz · 2017 · RSC Advances
4. 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
5. Mechanistic origin of high strength in refractory BCC high entropy alloys up to 1900K
   Francesco Maresca, W.A. Curtin · 2019 · Acta Materialia
6. Graphyne and Graphdiyne: Promising Materials for Nanoelectronics and Energy Storage Applications
   Srinivasu Kancharlapalli, Swapan Kumar Ghosh · 2012 · The Journal of Physical Chemistry C
7. Ab Initio Study of Graphene on SiC
   Alexander Mattausch, Oleg Pankratov · 2007 · Physical Review Letters
8. 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
9. 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
10. Structures and Phase Transition of a MoS 2 Monolayer
    Min Kan, J. Y. Wang, X. W. Li, S. H. Zhang, Yawei Li, Yoshiyuki Kawazoe, Qiang Sun, Puru Jena · 2014 · The Journal of Physical Chemistry C
11. Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers
    Yandong Ma, Ying Dai, Meng Guo, Chengwang Niu, Jibao Lu, Baibiao Huang · 2011 · Physical Chemistry Chemical Physics
12. 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
13. 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
14. Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors
    Leitao Liu, S. Bala Kumar, Yijian Ouyang, Jing Hua Guo · 2011 · IEEE Transactions on Electron Devices
15. 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
16. 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
17. 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
18. 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
19. Self-sustainable protonic ceramic electrochemical cells using a triple conducting electrode for hydrogen and power production
    Hanping Ding, Wei Wu, Chao Jiang, Yong Ling Ding, Wenjuan Bian, Boxun Hu, Prabhakar Singh, Christopher J. Orme, Lu‐Cun Wang, Yunya Zhang et al. · 2020 · Nature Communications
20. The Magnetic Genome of Two-Dimensional van der Waals Materials
    Qing Hua Wang, Amilcar Bedoya‐Pinto, Mark Blei, Avalon Hope Dismukes, Assaf Hamo, Sarah Jenkins, Maciej Koperski, Yu Liu, Qi-Chao Sun, Evan J. Telford et al. · 2022 · ACS Nano
21. 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
22. Thousands of conductance levels in memristors integrated on CMOS
    2023
23. 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
24. First-principles calculation of the structure and magnetic phases of hematite
    G. Rollmann, A. Rohrbach, P. Entel, J. Häfner · 2004 · Physical Review B
25. Partial Dissociation of Water on Ru(0001)
    Peter J. Feibelman · 2002 · Science
26. 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
27. Efficient Band Gap Prediction for Solids
    Maria K. Y. Chan, Gerd Ceder · 2010 · Physical Review Letters
28. Atomically dispersed Pt and Fe sites and Pt–Fe nanoparticles for durable proton exchange membrane fuel cells
    2022
29. Controlled nanocutting of graphene
    Lijie Ci, Zhiping Xu, Lili Wang · 2008 · Nano Research
30. 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
31. 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
32. 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
33. 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
34. 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
35. 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
36. 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
37. 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
38. The stability of P2-layered sodium transition metal oxides in ambient atmospheres
    Wenhua Zuo, Jimin Qiu, Xiangsi Liu, Fucheng Ren, Haodong Liu, Huajin He, Chong Luo, Jialin Li, Gregorio F. Ortiz, Huanan Duan et al. · 2020 · Nature Communications
39. In situ inorganic conductive network formation in high-voltage single-crystal Ni-rich cathodes
    Xinming Fan, Xing Ou, Wengao Zhao et al. · 2021 · Nature Communications
40. Efficient carrier transport in halide perovskites: theoretical perspectives
    Mao‐Hua Du · 2014 · Journal of Materials Chemistry A
41. Understanding of Electrochemical Mechanisms for CO 2 Capture and Conversion into Hydrocarbon Fuels in Transition-Metal Carbides (MXenes)
    Neng Li, Xingzhu Chen, Wee‐Jun Ong, Douglas Robert MacFarlane, Xiujian Zhao, Anthony Kevin Cheetham, Chenghua Sun · 2017 · ACS Nano
42. Electron transport via polaron hopping in bulk Ti O 2 : A density functional theory characterization
    Nathaniel Aaron Deskins, Michel Dupuis · 2007 · Physical Review B
43. 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
44. Formation of monatomic metallic glasses through ultrafast liquid quenching
    Li Sheng Zhong, Jiangwei Wang, H. W. Sheng, Ze Zhang, Scott X. Mao · 2014 · Nature
45. Switching a Normal Insulator into a Topological Insulator via Electric Field with Application to Phosphorene
    Qihang Liu, Xiuwen Zhang, Leonardo Abdalla, A. Fazzio, Alex Zunger · 2015 · Nano Letters
46. 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
47. 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
48. 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
49. 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
50. Synthesis, Characterization, and Electronic Structure of Single-Crystal SnS, Sn2S3, and SnS2
    Lee A. Burton, Diego Colombara, Ruben D. Abellón, Ferdinand C. Grozema, Laurence M. Peter, Tom J. Savenije, Gilles Dennler, Aron Walsh · 2013 · Chemistry of Materials
51. Hydrogen substituted graphdiyne as carbon-rich flexible electrode for lithium and sodium ion batteries
    Jianjiang He, Ning Wang, Zili Cui, Huiping Du, Lin Fu, Changshui Huang, Ze Yang, Xiangyan Shen, Yuanping Yi, Zeyi Tu et al. · 2017 · Nature Communications
52. Carbon dissolution and diffusion in ferrite and austenite from first principles
    De‐en Jiang, Emily A. Carter · 2003 · Physical review. B, Condensed matter
53. Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for Semihydrogenation of Alkynes
    Quanchen Feng, Shu Zhao, Yu Wang, Juncai Dong, Wenxing Chen, Dongsheng He, Dingsheng S. Wang, Jun Yang, Yuanmin Zhu, Hailiang L. Zhu et al. · 2017 · Journal of the American Chemical Society
54. Reversible magnesium and aluminium ions insertion in cation-deficient anatase TiO2
    Toshinari Koketsu, Jiwei Ma, Benjamin J. Morgan et al. · 2017 · Nature Materials
55. 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
56. Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI 2 compounds
    Shiyou Chen, Xiu Gong, Aron Walsh, Su‐Huai Wei · 2009 · Physical Review B
57. Band-structure, optical properties, and defect physics of the photovoltaic semiconductor SnS
    Julien Vidal, Stephan Lany, Mayeul d’Avezac · 2012 · Applied Physics Letters
58. Atomically Thin Group V Elemental Films: Theoretical Investigations of Antimonene Allotropes
    Gaoxue Wang, Ravindra Pandey, Shashi P. Karna · 2015 · ACS Applied Materials & Interfaces
59. 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
60. Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications
    Ming‐Gang Ju, Min Chen, Yuanyuan Zhou, Hector F. Garcés, Jun Dai, Liang Ma, Nitin P. Padture, Xiao Cheng Zeng · 2017 · ACS Energy Letters
61. 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
62. Relationship between structure, dynamics, and mechanical properties in metallic glass-forming alloys
    Yongqiang Q. Cheng, H. W. Sheng, Evan Ma · 2008 · Physical Review B
63. Computational Screening of Efficient Single‐Atom Catalysts Based on Graphitic Carbon Nitride (g‐C 3 N 4 ) for Nitrogen Electroreduction
    Zhe Chen, Jingxiang Zhao, Carlos R. Cabrera, Zhongfang Chen · 2018 · Small Methods
64. Mn-doped monolayer MoS 2 : An atomically thin dilute magnetic semiconductor
    Ashwin Ramasubramaniam, Doron Naveh · 2013 · Physical Review B
65. 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
66. Bimetallic Sulfide Sb 2 S 3 @FeS 2 Hollow Nanorods as High-Performance Anode Materials for Sodium-Ion Batteries
    Liang Cao, Xuan‐Wen Gao, Bao Zhang, Xing Ou, Jiafeng Zhang, Wen Luo · 2020 · ACS Nano
67. Interface engineering of quantum Hall effects in digital transition metal oxide heterostructures
    Di Xiao, Wenguang Zhu, Ying Ran, Naoto Nagaosa, Satoshi Okamoto · 2011 · Nature Communications
68. Tuning selectivity in catalysis by controlling particle shape
    Ilkeun Lee, Françoise Delbecq, Ricardo Morales, Manuel A. Albiter, Francisco Zaera · 2009 · Nature Materials
69. Metal-organic framework-derived nitrogen-doped highly disordered carbon for electrochemical ammonia synthesis using N2 and H2O in alkaline electrolytes
    Shreya Mukherjee, David A. Cullen, S. Karakalos, Kexi Liu, Hao Zhang, Shuai Zhao, Hui Xu, Karren L. More, Guofeng Wang, Gang Wu · 2018 · Nano Energy
70. CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations
    Marek Gajdo, A. Eichler, J. Häfner · 2004 · Journal of Physics Condensed Matter
71. Unique chemical reactivity of a graphene nanoribbon’s zigzag edge
    De‐en Jiang, Bobby G. Sumpter, Sheng Dai · 2007 · The Journal of Chemical Physics
72. A red metallic oxide photocatalyst
    Xiaoxiang Xu, Chamnan Randorn, Paraskevi Efstathiou, John T. S. Irvine · 2012 · Nature Materials
73. Compositional dependence of structural and electronic properties of Cu 2 ZnSn(S,Se) 4 alloys for thin film solar cells
    Shiyou Chen, Aron Walsh, Ji‐Hui Yang, Xiu Gong, Lin Sun, Ping-Xiong Yang, Jun-Hao CHU, Su‐Huai Wei · 2011 · Physical Review B
74. Ethylene-glycol ligand environment facilitates highly efficient hydrogen evolution of Pt/CoP through proton concentration and hydrogen spillover
    Li, Jiayuan, Liu, Han-Xuan, Gou, Wangyan, Zhang, Mingkai, Xia, Zhaoming, Zhang, Sai, Chang, Chun-Ran, Ma, Yuanyuan, Qu, Yongquan · 2019 · Energy & Environmental Science
75. Enhanced valley splitting in monolayer WSe2 due to magnetic exchange field
    Chuan Zhao, Tenzin Norden, Peiyao Zhang, Puqin Zhao, Yingchun Cheng, Fan Sun, James P. Parry, Payam Taheri, Jieqiong Wang, Yihang Yang et al. · 2017 · Nature Nanotechnology
76. Directional Construction of Vertical Nitrogen‐Doped 1T‐2H MoSe 2 /Graphene Shell/Core Nanoflake Arrays for Efficient Hydrogen Evolution Reaction
    Shengjue Deng, Yu Zhong, Yinxiang Zeng, Yadong Wang, Zhujun Yao, Fan Yang, Shiwei Lin, Xiuli Wang, Xihong Lu, Xinhui Xia et al. · 2017 · Advanced Materials
77. Batch production of 6-inch uniform monolayer molybdenum disulfide catalyzed by sodium in glass
    Pengfei Yang, Xiaolong Zou, Zhepeng Zhang, Min Hong, Jianping Shi, Shulin Chen, Jiapei Shu, Liyun Zhao, Shaolong Jiang, Xiebo Zhou et al. · 2018 · Nature Communications
78. 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
79. Controlling the Charge State of Individual Gold Adatoms
    Jascha Repp, Gerhard Meyer, Fredrik E. Olsson · 2004 · Science
80. Low-temperature and high-rate-charging lithium metal batteries enabled by an electrochemically active monolayer-regulated interface
    Gao, Yue, Rojas, Tomas, Wang, Ke, Liu, Shuai, Wang, Daiwei, Chen, Tianhang, Wang, Haiying, Ngo, Anh T., Wang, Donghai · 2020 · Nature Energy
81. Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
    Judith Harl, Laurids Schimka, Georg Kresse · 2010 · Physical Review B
82. Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte
    Zhongbin Zhuang, Stephen A. Giles, Jie Zheng, Glen R. Jenness, Stavros Caratzoulas, Dionisios G. Vlachos, Yushan S. Yan · 2016 · Nature Communications
83. Ultrathin N-Doped Mo 2 C Nanosheets with Exposed Active Sites as Efficient Electrocatalyst for Hydrogen Evolution Reactions
    Jin Feng Jia, Tanli Xiong, Lili Zhao, Fulei Wang, Hong Liu, Renzong Hu, Jian Feng Zhou, Weijia Zhou, Shaowei W. Chen · 2017 · ACS Nano
84. Spectroscopic Fingerprints of Graphitic, Pyrrolic, Pyridinic, and Chemisorbed Nitrogen in N-Doped Graphene
    Petr Lazar, Radim Mach, Michal Otyepka · 2019 · The Journal of Physical Chemistry C
85. Separation of enantiomers by their enantiospecific interaction with achiral magnetic substrates
    Banerjee-Ghosh, Koyel, Ben Dor, Oren, Tassinari, Francesco, Capua, Eyal, Yochelis, Shira, Capua, Amir, Yang, See-Hun, Parkin, Stuart S. P., Sarkar, Soumyajit, Kronik, Leeor et al. · 2018 · Science
86. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
    Thomas A. Manz, David S. Sholl · 2010 · Journal of Chemical Theory and Computation
87. Electric Control of the Giant Rashba Effect in Bulk GeTe
    Domenico Di Sante, Paolo Barone, R. Bertacco · 2012 · Advanced Materials
88. Intercalated architecture of MA2Z4 family layered van der Waals materials with emerging topological, magnetic and superconducting properties
    Lei Wang, Yongpeng Shi, Mingfeng Liu, Ao Zhang, Yilun Hong, Ronghan Li, Qiang Gao, Mingxing Chen, Wencai Ren, Hui–Ming Cheng et al. · 2021 · Nature Communications
89. Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers
    Nikhil Sivadas, Matthew W. Daniels, Robert H. Swendsen, Satoshi Okamoto, Di Xiao · 2015 · Physical Review B
90. Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet
    Jun Yong Kang, Jingbo Li, Fengmin Wu, Shu‐Shen Li, Jian‐Bai Xia · 2011 · The Journal of Physical Chemistry C
91. Composition design, optical gap and stability investigations of lead-free halide double perovskite Cs 2 AgInCl 6
    Jun Zhou, Zhiguo Xia, Мaxim S. Моlokeev · 2017 · Journal of Materials Chemistry A
92. Improved activity and significant SO2 tolerance of samarium modified CeO2-TiO2 catalyst for NO selective catalytic reduction with NH3
    Hao Liu, Zhongxuan Fan, Chuanzhi Sun · 2018 · Applied Catalysis B: Environmental
93. Temperature-dependent effective third-order interatomic force constants from first principles
    Olle Hellman, Igor A. Abrikosov · 2013 · Physical Review B
94. Visualizing Gas Molecules Interacting with Supported Nanoparticulate Catalysts at Reaction Conditions
    秀人 吉田, Yasufumi Kuwauchi, Joerg Ralf Jinschek, Keju Sun, Shingo Tanaka, Masanori Kohyama, Satoshi Shimada, Masatake Haruta, Seiji Takeda · 2012 · Science
95. Properties of nitrogen-vacancy centers in diamond: the group theoretic approach
    Jeronimo R. Maze, Ádám Gali, Emre Togan, Yiwen Chu, Alexei S. Trifonov, Efthimios Kaxiras, Mikhail D. Lukin · 2011 · New Journal of Physics
96. Efficient and stable perovskite-silicon tandem solar cells through contact displacement by MgF x
    Jiang Liu, Michele De Bastiani, Erkan Aydın, George T. Harrison, Yajun Gao, Rakesh Rosan Pradhan, Mathan Kumar Eswaran, Mukunda Mandal, Wenbo Yan, Akmaral Seitkhan et al. · 2022 · Science
97. 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
98. First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
    Maytal Caspary Toroker, Dalal K. Kanan, Nima Alidoust, Leah Isseroff Bendavid, Peilin Liao, Emily A. Carter · 2011 · Physical Chemistry Chemical Physics
99. Predicting twinning stress in fcc metals: Linking twin-energy pathways to twin nucleation
    Sandeep A. Kibey, J.B. Liu, Duane D. Johnson, Huseyin Sehitoglu B · 2007 · Acta Materialia
100. A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions
     Natalie A. W. Holzwarth, Alan R. Tackett, G. Eric Matthews · 2001 · Computer Physics Communications