Special points for Brillouin-zone integrations

Cited by (1,047)

Items 201–300 of 1,047

1. Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells
   Arthur Marronnier, Guido Roma, Soline Boyer‐Richard, Laurent Pédesseau, Jean‐Marc Jancu, Yvan Bonnassieux, Claudine Katan, Constantinos C. Stoumpos, Mercouri G. Kanatzidis, Jacky Even · 2018 · ACS Nano
2. Preparation, characterization and visible-light-driven photocatalytic activity of Fe-doped titania nanorods and first-principles study for electronic structures
   Jiaguo Yu, Quanjun Xiang, Minghua Zhou · 2009 · Applied Catalysis B: Environmental
3. Binary Compound Bilayer and Multilayer with Vertical Polarizations: Two-Dimensional Ferroelectrics, Multiferroics, and Nanogenerators
   Lei Li, Menghao Wu · 2017 · ACS Nano
4. First-principles investigation of phase stability in Li x CoO 2
   Anton Van der Ven, Mehmet Kadri Aydınol, Gerd Ceder, Georg Kresse, J. Häfner · 1998 · Physical review. B, Condensed matter
5. 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
6. Electronic and optical properties of anatase TiO2
   Ryoji Asahi, Yasunori Taga, Wolfgang Mannstadt, Arthur J Freeman · 2000 · Physical review. B, Condensed matter
7. MXene: a promising photocatalyst for water splitting
   Zhonglu Guo, Jian Zhou, Linggang Zhu, Zhimei Sun · 2016 · Journal of Materials Chemistry A
8. Tri-s-triazine derivatives. Part I. From trichloro-tri-s-triazine to graphitic C3N4 structuresPart II: Alkalicyamelurates M3[C6N7O3], M = Li, Na, K, Rb, Cs, manuscript in preparation.
   Edwin Kroke, Marcus R. Schwarz, Elisabeth Horath-Bordon, Peter Kroll, Bruce C. Noll, Arlan D. Norman · 2002 · New Journal of Chemistry
9. Breaking the scaling relationship via thermally stable Pt/Cu single atom alloys for catalytic dehydrogenation
   Guodong Sun, Zhi‐Jian Zhao, Rentao Mu, Shenjun Zha, Lulu Li, Sai Chen, Ketao Zang, Jun Luo, Zhenglong Li, Stephen C. Purdy et al. · 2018 · Nature Communications
10. Diffusion-free Grotthuss topochemistry for high-rate and long-life proton batteries
    Xianyong Wu, Jessica J. Hong, Woochul Shin, Lu Ma, Tongchao Liu, Xuanxuan Bi, Yifei Yuan, Yitong Qi, Todd Wesley Surta, Wenxi Huang et al. · 2019 · Nature Energy
11. Origin and properties of the gap in the half-ferromagnetic Heusler alloys
    I. Galanakis, P. H. Dederichs, N. Papanikolaou · 2002 · Physical review. B, Condensed matter
12. Surface engineering of hierarchical platinum-cobalt nanowires for efficient electrocatalysis
    Lingzheng Bu, Shaojun Guo, Xu Zhang, Xuan Shen, Dong Su, Gang Lü, Xing Zhu, Jianlin Yao, Jun Guo, Xiaoqing Huang · 2016 · Nature Communications
13. Atomically dispersed iron sites with a nitrogen–carbon coating as highly active and durable oxygen reduction catalysts for fuel cells
    Liu, Shengwen, Li, Chenzhao, Zachman, Michael J., Zeng, Yachao, Yu, Haoran, Li, Boyang, Wang, Maoyu, Braaten, Jonathan, Liu, Jiawei, Meyer, Harry M. et al. · 2022 · Nature Energy
14. Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study
    Jiayu Dai, Jianmin Yuan, Paolo Giannozzi · 2009 · Applied Physics Letters
15. Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field
    Yue Qu, Zhengzheng Shao, Shengli Chang, Jingbo Li · 2013 · Nanoscale Research Letters
16. The effect of lattice vibrations on substitutional alloy thermodynamics
    Axel van de Walle, Gerd Ceder · 2002 · Reviews of Modern Physics
17. 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
18. Color-stable highly luminescent sky-blue perovskite light-emitting diodes
    Jun Xing, Yong‐Biao Zhao, Mikhail Askerka, Li Na Quan, Xiwen Gong, Weijie Zhao, Jiaxin Zhao, Hairen Tan, Guankui Long, Liang Gao et al. · 2018 · Nature Communications
19. 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
20. 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
21. Hollow Mo-doped CoP nanoarrays for efficient overall water splitting
    Cao Guan, Wen Xiao, Haijun Wu, Ximeng Liu, Wenjie Zang, Hong Zhang, Jun Ding, Yuan Ping Feng, Stephen John Pennycook, John Wang · 2018 · Nano Energy
22. First-principles prediction of charge mobility in carbon and organic nanomaterials
    Jinyang Xi, Mengqiu Long, Ling Tang, Dong Wang, Zhigang Shuai · 2012 · Nanoscale
23. Theoretical study of band offsets at semiconductor interfaces
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24. 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
25. First-principles investigation of ferroelectricity in perovskite compounds
    R. D. King-Smith, David H. Vanderbilt · 1994 · Physical review. B, Condensed matter
26. 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
27. On the mechanism of enhanced oxygen reduction reaction in nitrogen-doped graphene nanoribbons
    Heejin Kim, Kirak Lee, Seong Ihl Woo, Yousung Jung · 2011 · Physical Chemistry Chemical Physics
28. Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics
    Michel Bockstedte, Alexander Kley, Jörg Neugebauer, Matthias Scheffler · 1997 · Computer Physics Communications
29. Dynamic oxygen adsorption on single-atomic Ruthenium catalyst with high performance for acidic oxygen evolution reaction
    Linlin Cao, Qiquan Luo, Jiajia Chen, Lan Wang, Yue Lin, Huijuan Wang, Xiaokang Liu, Xinyi Shen, Wei Zhang, Wei Liu et al. · 2019 · Nature Communications
30. Facts and fictions about polymorphism
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31. Mechanistic origin and prediction of enhanced ductility in magnesium alloys
    Zhaoxuan Wu, Rasool Ahmad, Binglun Yin, Stefanie Sandlöbes, W.A. Curtin · 2018 · Science
32. Zn 1– x Cd x S Solid Solutions with Controlled Bandgap and Enhanced Visible-Light Photocatalytic H 2 -Production Activity
    Qin Li, Huan Meng, Peng Chao Zhou, Yingqiu Zheng, Juan Wang, Jiaguo Yu, Jian‐Ru Gong · 2013 · ACS Catalysis
33. Electrochemical Activation of CO2 through Atomic Ordering Transformations of AuCu Nanoparticles
    Dohyung Kim, Chenlu Xie, Nigel Becknell, Yi Yu, Mohammadreza Karamad, Karen Chan, Ethan J. Crumlin, Jens K. Nørskov, Peidong Yang · 2017 · Journal of the American Chemical Society
34. Plasmonic Harvesting of Light Energy for Suzuki Coupling Reactions
    Feng Ryan Wang, Chuanhao Li, Huanjun Chen, Ruibin Jiang, Ling‐Dong Sun, Quan Li, Jianfang Wang, Jimmy C. Yu, Chun‐Hua Yan · 2013 · Journal of the American Chemical Society
35. Stresses in semiconductors:Ab initiocalculations on Si, Ge, and GaAs
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36. K3B6O10Cl: A New Structure Analogous to Perovskite with a Large Second Harmonic Generation Response and Deep UV Absorption Edge
    Hongping Wu, Shilie Pan, Kenneth Reinhard Poeppelmeier, Hongyi Li, Dianzeng Jia, Zhaohui Chen, Xiaoyun Fan, Yun Mo Yang, James M. Rondinelli, Haosu Luo · 2011 · Journal of the American Chemical Society
37. Iodine chemistry determines the defect tolerance of lead-halide perovskites
    Daniele Meggiolaro, Silvia G. Motti, Edoardo Mosconi, Alex J. Barker, James M. Ball, Carlo A. R. Perini, Felix Deschler, Annamaria Petrozza, Filippo De Angelis · 2018 · Energy & Environmental Science
38. Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI 3 -Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks
    M. Khalid Hossain, Mirza H. K. Rubel, Gazi Farhan Ishraque Toki, Intekhab Alam, Md. Ferdous Rahman, Hichem Bencherif · 2022 · ACS Omega
39. Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3
    Carlo Motta, Fedwa El‐Mellouhi, Sabre Kais, Nouar Tabet, Fahhad H. Alharbi, Stefano Sanvito · 2015 · Nature Communications
40. Band structure engineering of graphene by strain: First-principles calculations
    Gui Gui, Jin Li, Jianxin Zhong · 2008 · Physical Review B
41. Phase Coexistence and Metal-Insulator Transition in Few-Layer Phosphorene: A Computational Study
    Jie Guan, Zhen Zhu, David Tománek · 2014 · Physical Review Letters
42. Linear-response theory and lattice dynamics: A muffin-tin-orbital approach
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43. Quasiparticle Calculations in Solids
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44. Theoretical investigation of magnetoelectric behavior in Bi Fe O 3
    P. Ravindran, Ravindran Vidya, Arne Kjekshus, Helmer Fjellvåg, Olle Eriksson · 2006 · Physical Review B
45. Machine learning based interatomic potential for amorphous carbon
    Volker L. Deringer, Gábor Cśanyi · 2017 · Physical review. B./Physical review. B
46. First principles calculations and experimental insight into methane steam reforming over transition metal catalysts
    G JONES, J JAKOBSEN, S SHIM, Jesper Kleis, Martin Andersson, Jan Rossmeisl, Frank Abild‐Pedersen, Thomas Bligaard, Stig Helveg, Berit Hinnemann · 2008 · Journal of Catalysis
47. Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT
    Heine Anton Hansen, Jan Rossmeisl, Jens K. Nørskov · 2008 · Physical Chemistry Chemical Physics
48. Elastic Properties of the Solid Electrolyte Li 7 La 3 Zr 2 O 12 (LLZO)
    Seungho Yu, Robert D. Schmidt, Regina García-Méndez, Erik G. Herbert, Nancy J. Dudney, J. Wolfenstine, Jeff S. Sakamoto, Donald J. Siegel · 2015 · Chemistry of Materials
49. Chemical Functionalization of Graphene with Defects
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50. Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals
    Yuanyue Liu, Boris V. Merinov, William A. Goddard · 2016 · Proceedings of the National Academy of Sciences
51. Molecular-level insights on the reactive facet of carbon nitride single crystals photocatalysing overall water splitting
    Lihua Lin, Zhiyou Lin, Jian Zhang, Xu Cai, Wei Lin, Zhiyang Yu, Xinchen Wang · 2020 · Nature Catalysis
52. Quasiparticle band structure of bulk hexagonal boron nitride and related systems
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53. Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
    Terumasa Tadano, Yoshihiro Gohda, Shinji Tsuneyuki · 2014 · Journal of Physics Condensed Matter
54. Effects of d -band shape on the surface reactivity of transition-metal alloys
    Hongliang Xin, Aleksandra Vojvodić, Johannes Voss, Jens K. Nørskov, Frank Abild‐Pedersen · 2014 · Physical Review B
55. Strain-tunable magnetic anisotropy in monolayer CrCl 3 , CrBr 3 , and CrI 3
    Lucas Webster, Jia-An Yan · 2018 · Physical review. B./Physical review. B
56. Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
    Vladan Stevanović, Stephan Lany, Xiuwen Zhang, Alex Zunger · 2012 · Physical Review B
57. Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues
    Menghao Wu, Xiao Cheng Zeng · 2016 · Nano Letters
58. Pnictogen height as a possible switch between high- Tc nodeless and low- Tc nodal pairings in the iron-based superconductors
    Kazuhiko Kuroki, Hidetomo Usui, Seiichiro Onari, Ryotaro Arita, Hideo Aoki · 2009 · Physical Review B
59. Ab initiotheory of the lattice thermal conductivity in diamond
    A. Ward, David Broido, Derek A. Stewart, Gernot Deinzer · 2009 · Physical Review B
60. Atomically dispersed iron hydroxide anchored on Pt for preferential oxidation of CO in H2
    Lina Cao, Wei Liu, Qiquan Luo, Ruoting Yin, Bing Wang, Jonas Weissenrieder, Markus Soldemo, Huan Yan, Yue Lin, Zhihu Sun et al. · 2019 · Nature
61. Raman-scattering measurements and first-principles calculations of strain-induced phonon shifts in monolayer MoS 2
    C. Rice, Robert J. Young, Recep Zan, U. Bangert, D. Wolverson, Thanasis Georgiou, R. Jalil, Kostya S. Novoselov · 2013 · Physical Review B
62. Graphene/MoS 2 Hybrid Technology for Large-Scale Two-Dimensional Electronics
    Lili Yu, Yi‐Hsien Lee, Xi Ling, Elton J. G. Santos, Yong Cheol Shin, Yuxuan Cosmi Lin, Madan Dubey, Efthimios Kaxiras, Jing Kong, Han Wang et al. · 2014 · Nano Letters
63. Charge Carriers in Few-Layer Graphene Films
    Sylvain Latil, Luc Henrard · 2006 · Physical Review Letters
64. Control of electronic properties of 2D carbides (MXenes) by manipulating their transition metal layers
    Babak Anasori, Chenyang Shi, Eun Ju Moon, Yu Xie, Cooper Augustus Voigt, Paul R. C. Kent, Steven J. May, Simon J. L. Billinge, Michel W. Barsoum, Yury G. Gogotsi · 2016 · Nanoscale Horizons
65. An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells
    M. Khalid Hossain, Gazi Farhan Ishraque Toki, Abdul Kuddus, Mirza H. K. Rubel, M. M. Hossain, Hichem Bencherif, Md. Ferdous Rahman, Md. Rasidul Islam, Muhammad Asim Mushtaq · 2023 · Scientific Reports
66. Spectroscopic Observation of a Hydrogenated CO Dimer Intermediate During CO Reduction on Cu(100) Electrodes
    Elena Pérez‐Gallent, Marta Costa Figueiredo, Federico Calle‐Vallejo, Marc T. M. Koper · 2017 · Angewandte Chemie International Edition
67. High carbon utilization in CO2 reduction to multi-carbon products in acidic media
    Yi Xie, Pengfei Ou, Xue Wang, Zhanyou Xu, Yuguang Li, Ziyun Wang, Jianan Erick Huang, Joshua Wicks, Christopher McCallum, Ning Wang et al. · 2022 · Nature Catalysis
68. Unique Thickness-Dependent Properties of the van der Waals Interlayer Antiferromagnet MnBi 2 Te 4 Films
    Mikhail M. Otrokov, I. P. Rusinov, M. Blanco-Rey, Martin W. G. Hoffmann, A. Yu. Vyazovskaya, Sergey V. Eremeev, A. Ernst, Pedro Miguel Echenique, A. Arnau, Evgueni V. Chulkov · 2019 · Physical Review Letters
69. Coherent Phonon Heat Conduction in Superlattices
    Luckyanova, Maria N., Garg, Jivtesh, Esfarjani, Keivan, Jandl, Adam, Bulsara, Mayank T., Schmidt, Aaron J., Minnich, Austin J., Chen, Shuo, Dresselhaus, Mildred S., Ren, Zhifeng et al. · 2012 · Science
70. Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations
    M. Roknuzzaman, Kostya Ostrikov, Hongxia Wang, Aijun Du, Tuquabo Tesfamichael · 2017 · Scientific Reports
71. Defect Engineering in Two Common Types of Dielectric Materials for Electromagnetic Absorption Applications
    Bin Quan, Wenhao Shi, Samuel Jun Hoong Ong, Xiaochi Lu, Luyuan Paul Wang, Guangbin Ji, Yufeng Guo, Lirong Zheng, Zhichuan Jason Xu · 2019 · Advanced Functional Materials
72. Freestanding crystalline oxide perovskites down to the monolayer limit
    Dianxiang Ji, Songhua Cai, Tula R. Paudel, Haoying Sun, Chunchen Zhang, Lu Han, Yifan Wei, Yipeng Zang, Min Gu, Yi Zhang et al. · 2019 · Nature
73. One-Dimensional Metallic Edge States in MoS 2
    M. V. Bollinger, Jeppe Vang Lauritsen, Karsten W. Jacobsen, Jens K. Nørskov, Stig Helveg, Flemming Besenbacher · 2001 · Physical Review Letters
74. Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles
    Bohayra Mortazavi, Brahmanandam Javvaji, Fazel Shojaei, Timon Rabczuk, Alexander V. Shapeev, Xiaoying Zhuang · 2020 · Nano Energy
75. Hybrid Graphene and Graphitic Carbon Nitride Nanocomposite: Gap Opening, Electron–Hole Puddle, Interfacial Charge Transfer, and Enhanced Visible Light Response
    Aijun Du, Stefano Sanvito, Zhen Li, Dawei Wang, Yan Jiao, Ting Liao, Qiao Sun, Yun Hau Ng, Zhonghua Zhu, Rose Amal et al. · 2012 · Journal of the American Chemical Society
76. Hybrid functionals applied to rare-earth oxides: The example of ceria
    Juarez L. F. Da Silva, Maria Veronica Ganduglia-Pirovano, Joachim Sauer, Veronika Bayer, Georg Kresse · 2007 · Physical Review B
77. Lattice distortion in a strong and ductile refractory high-entropy alloy
    Chanho Lee, Gian Song, Michael C. Gao, Rui Feng, Peiyong Chen, Jamieson M. Brechtl, Yan Chen, Ke An, Wei Hua Guo, Jonathan D. Poplawsky et al. · 2018 · Acta Materialia
78. Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidation
    Xianbiao Fu, Jakob Bruun Pedersen, Yuanyuan Zhou, Mattia Saccoccio, Shaofeng Li, Rokas Sažinas, Katja Li, Suzanne Zamany Andersen, Aoni Xu, Niklas H. Deissler et al. · 2023 · Science
79. Direct detection of sub-GeV dark matter
    Rouven Essig, Jeremy Mardon, Tomer Volansky A · 2012 · Physical review. D. Particles, fields, gravitation, and cosmology/Physical review. D. Particles and fields
80. To address surface reaction network complexity using scaling relations machine learning and DFT calculations
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81. Reducing the stochasticity of crystal nucleation to enable subnanosecond memory writing
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82. Covalency competition dominates the water oxidation structure–activity relationship on spinel oxides
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83. Single-atom Rh/N-doped carbon electrocatalyst for formic acid oxidation
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84. Lattice dynamics and origin of ferroelectricity in BaTiO 3 : Linearized-augmented-plane-wave total-energy calculations
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85. pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper
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86. Sodium-Ion Intercalation Mechanism in MXene Nanosheets
    Satoshi Kajiyama, Lucie Szabová, Keitaro Sodeyama, Hiroki Iinuma, Ryohei Morita, Kazuma Gotoh B, Yoshitaka Tateyama, Masashi Okubo, Atsuo Yamada · 2016 · ACS Nano
87. Analysis of separable potentials
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88. Active learning of uniformly accurate interatomic potentials for materials simulation
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89. Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
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90. Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
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91. Robust isothermal electric control of exchange bias at room temperature
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92. Two-dimensional copper nanosheets for electrochemical reduction of carbon monoxide to acetate
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93. Enhanced Electrocatalysis for Energy‐Efficient Hydrogen Production over CoP Catalyst with Nonelectroactive Zn as a Promoter
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94. Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
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95. The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations
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96. Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
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97. Borophene: A promising anode material offering high specific capacity and high rate capability for lithium-ion batteries
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98. Oxygen Defects in Phosphorene
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99. Oxygen Vacancy Promoted O 2 Activation over Perovskite Oxide for Low-Temperature CO Oxidation
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100. Molecular dynamics without effective potentials via the Car-Parrinello approach
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