From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., Joubert, D.·1999·Physical Review B
Cited by (1,098)
Items 301–400 of 1,098
- Efficient calculation of carrier scattering rates from first principlesAlex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods‐Robinson, Kristin Aslaug Persson, Anubhav Jain · 2021 · Nature Communications
- Electride support boosts nitrogen dissociation over ruthenium catalyst and shifts the bottleneck in ammonia synthesisMasaaki Kitano, Shinji Kanbara, Yasunori Inoue, Navaratnarajah Kuganathan, Peter V. Sushko, Toshiharu Yokoyama, Masahiko Hara, Hideo Hosono · 2015 · Nature Communications
- Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTeXu, Su-Yang, Liu, Chang, Alidoust, N., Neupane, M., Qian, D., Belopolski, I., Denlinger, J.D., Wang, Y.J., Lin, H., Wray, L.A. et al. · 2012 · Nature Communications
- Mechanistic origin and prediction of enhanced ductility in magnesium alloysZhaoxuan Wu, Rasool Ahmad, Binglun Yin, Stefanie Sandlöbes, W.A. Curtin · 2018 · Science
- Scalable two-step annealing method for preparing ultra-high-density single-atom catalyst librariesHai Lian Xiao, Shibo Xi, Sharon J. Mitchell, Karim Harrath, Haomin Xu, Dario Faust Akl, Debin Kong, Jing Li, Zejun Li, Tao Sun et al. · 2021 · Nature Nanotechnology
- Learning local equivariant representations for large-scale atomistic dynamicsAlbert Musaelian, Simon Batzner, Anders Johansson, Lixin Sun, Cameron J. Owen, Mordechai Kornbluth, Boris Kozinsky · 2023 · Nature Communications
- Cation-disordered rocksalt-type high-entropy cathodes for Li-ion batteriesZhengyan Lun, Bin Ouyang, Deok‐Hwang Kwon, Yang Ha, Emily Foley, Tzu‐Yang Huang, Zijian Cai, Hyunchul Kim, Mahalingam Balasubramanian, Yingzhi Sun et al. · 2020 · Nature Materials
- Dynamic oxygen adsorption on single-atomic Ruthenium catalyst with high performance for acidic oxygen evolution reactionLinlin Cao, Qiquan Luo, Jiajia Chen, Lan Wang, Yue Lin, Huijuan Wang, Xiaokang Liu, Xinyi Shen, Wei Zhang, Wei Liu et al. · 2019 · Nature Communications
- Modulating electronic structure of metal-organic frameworks by introducing atomically dispersed Ru for efficient hydrogen evolutionYamei Sun, Ziqian Xue, Qinglin Liu, Yaling Jia, Yinle Li, Kang Liu, Yiyang Lin, Min Liu, Guangqin Li, Cheng‐Yong Su · 2021 · Nature Communications
- A non-flammable hydrous organic electrolyte for sustainable zinc batteriesDaliang Han, Changjun Cui, Kangyu Zhang, Zhenxing Wang, Jiachen Gao, Yong Quan Guo, Zhicheng Zhang, Shichao Wu, Lichang Yin, Zhe Weng et al. · 2021 · Nature Sustainability
- Fermi surface nesting and the origin of charge density waves in metalsM. D. Johannes, I. I. Mazin · 2008 · Physical Review B
- High‐Electron‐Mobility and Air‐Stable 2D Layered PtSe 2 FETsYuda Zhao, Jingsi Qiao, Zhihao Yu, Peng Yu, Kang Xu, Shu Ping Lau, Wu Zhou, Zheng Liu, Xinran Wang, Wei Ji et al. · 2016 · Advanced Materials
- Counting electrons on supported nanoparticlesYaroslava Lykhach, Sergey M. Kozlov, Tomáš Škála, Andrii Tovt, Vitalii Stetsovych, Nataliya Tsud, Filip Dvořák, Viktor Johánek, Armin Neitzel, Josef Mysliveček et al. · 2015 · Nature Materials
- Combined anodic and cathodic hydrogen production from aldehyde oxidation and hydrogen evolution reactionTehua Wang, Tao Li, Xiaorong Zhu, Chen Chen, Wei Chen, Shiqian Du, Yangyang Zhou, Bo Zhou, Dongdong Wang, Chao Ying Xie et al. · 2021 · Nature Catalysis
- Lone pair electrons minimize lattice thermal conductivityMichele D. Nielsen, Vidvuds Ozoliņš, Joseph P. Heremans · 2012 · Energy & Environmental Science
- Role of Defects in the Interplay between Adsorbate Evolving and Lattice Oxygen Mechanisms of the Oxygen Evolution Reaction in RuO 2 and IrO 2Alexandra Zagalskaya, Vitaly Alexandrov · 2020 · ACS Catalysis
- Facts and fictions about polymorphismAurora J. Cruz Cabeza, Susan M. Reutzel‐Edens, Joel Bernstein · 2015 · Chemical Society Reviews
- Generating electricity by moving a droplet of ionic liquid along grapheneJun Yin, Xuemei Li, Jin Zhong Yu, Zhuhua Zhang, Jianxin Zhou, Wanlin Guo · 2014 · Nature Nanotechnology
- A sulfur host based on titanium monoxide@carbon hollow spheres for advanced lithium–sulfur batteriesZhen Li, Jintao Zhang, Buyuan Guan, Da Wang, Limin Liu, Xiong Wen Lou · 2016 · Nature Communications
- Monolayer Ti 2 CO 2 : A Promising Candidate for NH 3 Sensor or Capturer with High Sensitivity and SelectivityXue-fang Yu, Yanchun Li, Jianbo Cheng, Zhenbo Liu, Qingzhong Li, Wen‐Zuo Li, Xin Yang, Bo Xiao · 2015 · ACS Applied Materials & Interfaces
- An advanced cathode for Na-ion batteries with high rate and excellent structural stabilityDae Hoe Lee, Jing Li Xu, Ying Shirley Meng · 2012 · Physical Chemistry Chemical Physics
- Ferroelectricity and Phase Transitions in Monolayer Group-IV MonochalcogenidesRuixiang Fei, Wei Kang, Li Yang · 2016 · Physical Review Letters
- Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double PerovskitesWeiwei Meng, Xiaoming Wang, Zewen Xiao, Jianbo Wang, David B. Mitzi, Yanfa Yan · 2017 · The Journal of Physical Chemistry Letters
- Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorusAlexander N. Rudenko, Mikhail I. Katsnelson · 2014 · Physical Review B
- Continuous Germanene Layer on Al(111)Mickaël Derivaz, Didier Dentel, Régis Stephan, Marie-Christine Hanf, A. Mehdaoui, Philippe Sonnet, C. Pirri · 2015 · Nano Letters
- Theoretical investigation of magnetoelectric behavior in Bi Fe O 3P. Ravindran, Ravindran Vidya, Arne Kjekshus, Helmer Fjellvåg, Olle Eriksson · 2006 · Physical Review B
- K3B6O10Cl: A New Structure Analogous to Perovskite with a Large Second Harmonic Generation Response and Deep UV Absorption EdgeHongping 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
- Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metalsYuanyue Liu, Boris V. Merinov, William A. Goddard · 2016 · Proceedings of the National Academy of Sciences
- Band structure engineering of graphene by strain: First-principles calculationsGui Gui, Jin Li, Jianxin Zhong · 2008 · Physical Review B
- Efficient electrically powered CO2-to-ethanol via suppression of deoxygenationXue Wang, Ziyun Wang, Francisco Pelayo García de Arquer, Cao‐Thang Dinh, Adnan Ozden, Yuguang Li, Dae‐Hyun Nam, Jun Li, Yi‐Sheng Liu, Joshua Wicks et al. · 2020 · Nature Energy
- Dislocation mechanisms and 3D twin architectures generate exceptional strength-ductility-toughness combination in CrCoNi medium-entropy alloyZijiao Zhang, H. W. Sheng, Zhangjie Wang, Bernd Gludovatz, Ze Zhang, E.P. George, Qian Yu, Scott X. Mao, Robert O. Ritchie · 2017 · Nature Communications
- 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
- Molecular-level insights on the reactive facet of carbon nitride single crystals photocatalysing overall water splittingLihua Lin, Zhiyou Lin, Jian Zhang, Xu Cai, Wei Lin, Zhiyang Yu, Xinchen Wang · 2020 · Nature Catalysis
- Exceptional Tunability of Band Energy in a Compressively Strained Trilayer MoS2 SheetYeung Yu Hui, Xiaofei Liu, Wenjing Jie, Ngai Yui Chan, Jianhua Hao, Yu‐Te Hsu, Lain‐Jong Li, Wanlin Guo, Shu Ping Lau · 2013 · ACS Nano
- The electronic structure and optical response of rutile, anatase and brookite TiO2M. Landmann, E. Rauls, W. G. Schmidt · 2012 · Journal of Physics Condensed Matter
- First-principles investigation of the very large perpendicular magnetic anisotropy at Fe | MgO and Co | MgO interfacesHongxin Yang, Mairbek Chshiev, B. Diény, J. H. Lee, Aurélien Manchon, K. H. Shin · 2011 · Physical Review B
- Ultrahigh-Loading of Ir Single Atoms on NiO Matrix to Dramatically Enhance Oxygen Evolution ReactionQi Wang, Xiang Huang, Zhi Liang Zhao, Maoyu Wang, Bin Xiang, Jun Li, Zhenxing Feng, Hu Xu, Meng Danny Gu · 2020 · Journal of the American Chemical Society
- Tunable band gaps in bilayer transition-metal dichalcogenidesAshwin Ramasubramaniam, Doron Naveh, E. Towe · 2011 · Physical Review B
- Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study.T. Hu, Jie-Min Wang, Hui Zhang, Zhaojin Li, Min-Min Hu, Xiaohui Wang · 2015 · Physical Chemistry, Chemical Physics - PCCP
- Universal fragment descriptors for predicting properties of inorganic crystalsOlexandr Isayev, Corey Oses, Cormac Toher, Eric Gossett, Stefano Curtarolo A, Alexander Tropsha · 2017 · Nature Communications
- Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenesYuanyue Liu, Hai Yan Xiao, William A. Goddard · 2016 · Journal of the American Chemical Society
- Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductorsStephan Lany, Alex Zunger · 2005 · Physical Review B
- Rechargeable magnesium battery: Current status and key challenges for the futurePartha Saha, Moni Kanchan Datta, Oleg I. Velikokhatnyi, Ayyakkannu Manivannan, David E. Alman, Prashant Nagesh Kumta · 2014 · Progress in Materials Science
- A high-energy and long-cycling lithium–sulfur pouch cell via a macroporous catalytic cathode with double-end binding sitesChen Zhao, Gui‐Liang Xu, Yu Zhou, Leicheng Zhang, Inhui Hwang, Yuxue Mo, Yuxun Ren, Lei Cheng, Cheng‐Jun Sun, Yang Ren et al. · 2020 · Nature Nanotechnology
- XPS characterisation of in situ treated lanthanum oxide and hydroxide using tailored charge referencing and peak fitting proceduresMartin Fleissner Sunding, Kianoosh Hadidi, Spyros Diplas, Ole Martin Løvvik, Truls Norby, Anette Eleonora Gunnæs · 2011 · Journal of Electron Spectroscopy and Related Phenomena
- Gram-Scale Aqueous Synthesis of Stable Few-Layered 1T-MoS 2 : Applications for Visible-Light-Driven Photocatalytic Hydrogen EvolutionQin Liu, Xiuling Li, Qun He, Adnan Khalil, Daobin Liu, Ting Xiang, Xiaojun Wu, Li Song · 2015 · Small
- Carbon nitride with simultaneous porous network and O-doping for efficient solar-energy-driven hydrogen evolutionZhen‐Feng Huang, Jiajia Song, Lun Pan, Ziming Wang, Xue‐Qiang Zhang, Ji-Jun Zou, Wenbo Mi, Xiangwen Zhang, Li Wang · 2015 · Nano Energy
- Strain-tunable magnetic anisotropy in monolayer CrCl 3 , CrBr 3 , and CrI 3Lucas Webster, Jia-An Yan · 2018 · Physical review. B./Physical review. B
- Electric-field control of magnetism in a few-layered van der Waals ferromagnetic semiconductorZhi Wang, Tongyao Zhang, Mei Ding, Baojuan Dong, Yanxu Li, Maolin Chen, Xiaoxi Li, Jianqi Huang, Hanwen Wang, Xiaotian Zhao et al. · 2018 · Nature Nanotechnology
- Carbon impurities and the yellow luminescence in GaNJohn L. Lyons, Anderson Janotti, Chris G. Van de Walle · 2010 · Applied Physics Letters
- A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki couplingZupeng Chen, Evgeniya Vorobyeva, Sharon J. Mitchell, Edvin Fako, Manuel Á. Ortuño, Núria López, Sean M. Collins, Paul Anthony Midgley, Sylvia Richard, Gianvito Vilé et al. · 2018 · Nature Nanotechnology
- Non defect-stabilized thermally stable single-atom catalystRui Lang, Wei Xi, Jincheng Liu, Yi‐Tao Cui, Tianbo Li, Adam Fraser Lee, Fang Chen, Yang Chen, Lei Li, Lin Li et al. · 2019 · Nature Communications
- Highly Efficient and Exceptionally Durable CO 2 Photoreduction to Methanol over Freestanding Defective Single-Unit-Cell Bismuth Vanadate LayersShan Gao, Bingchuan Gu, Xingchen Jiao, Yongfu Sun, Xiaolong Zu, Fan Yang, Wenguang Zhu, Chengming Wang, Zimou Feng, Bangjiao Ye et al. · 2017 · Journal of the American Chemical Society
- Atomically dispersed iron hydroxide anchored on Pt for preferential oxidation of CO in H2Lina Cao, Wei Liu, Qiquan Luo, Ruoting Yin, Bing Wang, Jonas Weissenrieder, Markus Soldemo, Huan Yan, Yue Lin, Zhihu Sun et al. · 2019 · Nature
- Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphideAvinash P. Nayak, Swastibrata Bhattacharyya, Jie Zhu, Jin Liu, Xiang Xia Wu, Tribhuwan Pandey, Changqing Jin, Abhishek Kumar Singh, Deji Akinwande, Jung‐Fu Lin · 2014 · Nature Communications
- Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting OxidesStephan Lany, Alex Zunger · 2007 · Physical Review Letters
- Electrical tuning of valley magnetic moment through symmetry control in bilayer MoS2Sanfeng Wu, Jason Ross, Gui‐Bin Liu, Grant Aivazian, Aaron M. Jones, Zaiyao Fei, Wenguang Zhu, Di Xiao, Wang Yao, David Henry Cobden et al. · 2013 · Nature Physics
- Temperature dependent effective potential method for accurate free energy calculations of solidsOlle Hellman, Peter Steneteg, Igor A. Abrikosov, Sergei I. Simak · 2013 · Physical Review B
- Self-consistent phonon calculations of lattice dynamical properties in cubic
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML">
<mml:msub>
<mml:mi>SrTiO</mml:mi>
<mml:mn>3</mml:mn>
</mml:msub>
</mml:math>
with first-principles anharmonic force constantsTadano, Terumasa, Tsuneyuki, Shinji · 2015 · Physical Review B
- Giant Enhancement of the Optical Second-Harmonic Emission of WSe2 Monolayers by Laser Excitation at Exciton ResonancesGang Wang, X. Marie, Iann C. Gerber, T. Amand, Delphine Lagarde, Louis Bouet, M. Vidal, A. Balocchi, Bernhard Urbaszek · 2015 · Physical Review Letters
- Tunable Band Gap Photoluminescence from Atomically Thin Transition-Metal Dichalcogenide AlloysYanfeng Chen, Jinyang Xi, Dumitru Dumcenco, Zheng Ping Liu, Kazu Suenaga, Dong Wang, Zhigang Shuai, Ying‐Sheng Huang, Liming Xie · 2013 · ACS Nano
- Vacancy-enabled N2 activation for ammonia synthesis on an Ni-loaded catalystTian‐Nan Ye, Sang‐Won Park, Yangfan Lu, Jiang Li, Masato Sasase, Masaaki Kitano, Tomofumi Tada, Hideo Hosono · 2020 · Nature
- Spectroscopic Observation of a Hydrogenated CO Dimer Intermediate During CO Reduction on Cu(100) ElectrodesElena Pérez‐Gallent, Marta Costa Figueiredo, Federico Calle‐Vallejo, Marc T. M. Koper · 2017 · Angewandte Chemie International Edition
- N-doped graphene as catalysts for oxygen reduction and oxygen evolution reactions: Theoretical considerationsMingtao Li, Lipeng Zhang, Quan Xu, Jianbing Niu, Zhenhai Xia · 2014 · Journal of Catalysis
- Unique Thickness-Dependent Properties of the van der Waals Interlayer Antiferromagnet MnBi 2 Te 4 FilmsMikhail 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
- The role of Cu1–O3 species in single-atom Cu/ZrO2 catalyst for CO2 hydrogenationHuibo Zhao, Ruofan Yu, Sicong Ma, Kaizhuang Xu, Yang Chen, Kun Jiang, Yuan Fang, Caixia Zhu, Xiaochen Liu, Yu Tang et al. · 2022 · Nature Catalysis
- Design Principles for Trap-Free CsPbX 3 Nanocrystals: Enumerating and Eliminating Surface Halide Vacancies with Softer Lewis BasesDavid P. Nenon, Kimo Pressler, Jun Yong Kang, Brent A. Koscher, Jacob H. Olshansky, Wojciech T. Osowiecki, Matthew A. Koc, Lin‐Wang Wang, A. Paul Alivisatos · 2018 · Journal of the American Chemical Society
- Hybrid Graphene and Graphitic Carbon Nitride Nanocomposite: Gap Opening, Electron–Hole Puddle, Interfacial Charge Transfer, and Enhanced Visible Light ResponseAijun 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
- Projector augmented wave method:ab initio molecular dynamics with full wave functionsPeter E. Blöchl, Clemens J. Först, Johannes Kästner · 2003 · Bulletin of Materials Science
- Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6Annalise E. Maughan, Alex M. Ganose, Mitchell M. Bordelon, Elisa M. Miller, David O. Scanlon, James Richmond Neilson · 2016 · Journal of the American Chemical Society
- Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principlesBohayra Mortazavi, Brahmanandam Javvaji, Fazel Shojaei, Timon Rabczuk, Alexander V. Shapeev, Xiaoying Zhuang · 2020 · Nano Energy
- Hybrid functionals applied to rare-earth oxides: The example of ceriaJuarez L. F. Da Silva, Maria Veronica Ganduglia-Pirovano, Joachim Sauer, Veronika Bayer, Georg Kresse · 2007 · Physical Review B
- Cu metal embedded in oxidized matrix catalyst to promote CO 2 activation and CO dimerization for electrochemical reduction of CO 2Hai Yan Xiao, William A. Goddard, Tao Cheng, Yuanyue Liu · 2017 · Proceedings of the National Academy of Sciences
- Lattice distortion in a strong and ductile refractory high-entropy alloyChanho 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
- Hybrid functional studies of the oxygen vacancy in TiO 2Anderson Janotti, Joel Basile Varley, Patrick Rinke, Naoto Umezawa, Georg Kresse, Chris G. Van de Walle · 2010 · Physical Review B
- NWChem: Past, Present, and FutureAprà, E, Bylaska, EJ, De Jong, WA, Govind, N, Kowalski, K, Straatsma, TP, Valiev, M, Van Dam, HJJ, Alexeev, Y, Anchell, J et al. · 2020 · Civil War Book Review
- Orientation-dependent ionization energies and interface dipoles in ordered molecular assembliesSteffen Duhm, Georg Heimel, Ingo Salzmann, H. Glowatzki, Robert L. Johnson, Antje Vollmer, Jürgen P. Rabe, Norbert Koch · 2008 · Nature Materials
- Freestanding crystalline oxide perovskites down to the monolayer limitDianxiang Ji, Songhua Cai, Tula R. Paudel, Haoying Sun, Chunchen Zhang, Lu Han, Yifan Wei, Yipeng Zang, Min Gu, Yi Zhang et al. · 2019 · Nature
- Role of self-trapping in luminescence and p -type conductivity of wide-band-gap oxidesJoel Basile Varley, Anderson Janotti, Cesare Franchini, Chris G. Van de Walle · 2012 · Physical Review B
- Reconstructed covalent organic frameworksWeiwei Zhang, Linjiang Chen, Sheng Dai, Chengxi Zhao, Cheng Ma, Lei Wei, Minghui Zhu, Samantha Yu-ling Chong, Haofan Yang, Lunjie Liu et al. · 2022 · Nature
- Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidationXianbiao 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
- Electronic and optical properties of Cu2ZnSnS4 and Cu2ZnSnSe4Clas Persson · 2010 · Journal of Applied Physics
- Multi-scale computation methods: Their applications in lithium-ion battery research and developmentSiqi Shi, Jian Gao, Yue Liu, Yan Chun Zhao, Wu Qu, Wangwei Ju, Chuying Ouyang, Ruijuan Xiao · 2016 · Chinese Physics B
- Moiré excitons: From programmable quantum emitter arrays to spin-orbit–coupled artificial latticesHongyi Yu, Gui‐Bin Liu, Jianju Tang, Xiaodong Xu, Wang Yao · 2017 · Science Advances
- Reducing the stochasticity of crystal nucleation to enable subnanosecond memory writingFeng Rao, Keyuan Ding, Yuxing Zhou, Yonghui Zheng, Mengjiao Xia, Shilong Lv, Zhitang Song, Songlin Feng, Ider Ronneberger, Riccardo Mazzarello et al. · 2017 · Science
- Phosphorene Nanoribbons, Phosphorus Nanotubes, and van der Waals MultilayersHongyan Guo, Ning Lü, Jun Dai, Xiaojun Wu, Xiao Cheng Zeng · 2014 · The Journal of Physical Chemistry C
- Thermal and electrical conductivity of iron at Earth’s core conditionsMonica Pozzo, Christopher J. Davies, David Gubbins, Dario Alfè · 2012 · Nature
- Accurate surface and adsorption energies from many-body perturbation theoryLaurids Schimka, Judith Harl, Alessandro Stroppa, Andreas Grüneis, Martijn Marsman, Florian Mittendorfer, Georg Kresse · 2010 · Nature Materials
- High thermal conductivity of high-quality monolayer boron nitride and its thermal expansionQiran Cai, Declan Scullion, Wei Gan, Alexey Falin, Shunying Zhang, Kenji Watanabe, Takashi Taniguchi, Ying Ian Chen, Elton J. G. Santos, Lu Hua Li · 2019 · Science Advances
- Robust isothermal electric control of exchange bias at room temperatureXi He, Yi Wang, Ning Wu, Anthony N. Caruso, E. Vescovo, K. D. Belashchenko, P. A. Dowben, Christian Binek · 2010 · Nature Materials
- Single-atom Rh/N-doped carbon electrocatalyst for formic acid oxidationXiong, Yu, Dong, Juncai, Huang, Zheng-Qing, Xin, Pingyu, Chen, Wenxing, Wang, Yu, Li, Zhi, Jin, Zhao, Xing, Wei, Zhuang, Zhongbin et al. · 2020 · Nature Nanotechnology
- Effect of Epitaxial Strain on the Spontaneous Polarization of Thin Film FerroelectricsClaude Ederer, Nicola A. Spaldin · 2005 · Physical Review Letters
- Boosting electrocatalytic oxygen evolution by synergistically coupling layered double hydroxide with MXeneMengzhou Yu, Si Zhou, Zhiyu Wang, Jijun Zhao, Jieshan Qiu · 2017 · Nano Energy
- Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressureMarc Torrent, Francois Jollet, François Bottin A, Gilles Zérah A, Xavier Gonze · 2007 · Computational Materials Science
- Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory studyLiang Yu, Xiulian Pan, Xiaoming Cao, P. Hu, Xinhe Bao · 2011 · Journal of Catalysis
- Structural evolution of atomically dispersed Pt catalysts dictates reactivityLeo DeRita, Joaquin Resasco, Sheng Dai, Alexey Boubnov, Ho Viet Thang, Adam S. Hoffman, Insoo Ro, George W. Graham, Simon R. Bare, Gianfranco Pacchioni et al. · 2019 · Nature Materials
- Ultrathin Surface Coating of Nitrogen‐Doped Graphene Enables Stable Zinc Anodes for Aqueous Zinc‐Ion BatteriesJiahui Zhou, Man Xie, Feng Wu, Mei Yang, Yutong Hao, Ruling Huang, Guangling Wei, Anni Liu, Li Li, Renjie Chen · 2021 · Advanced Materials
- Ti 3 C 2 MXene-Based Sensors with High Selectivity for NH 3 Detection at Room TemperatureMeng Wu, Meng He, Qianku Hu, Qinghua Wu, Guang Sun, Lili Xie, Zhanying Zhang, Zhigang Zhu, Aiguo Zhou · 2019 · ACS Sensors
- Ultrahigh strength and ductility in newly developed materials with coherent nanolamellar architecturesLei Fan, Tao Yang, Yilu Zhao, Junhua Luan, Gang Zhou, Hao Wang, Zengbao Jiao, C.T. Liu · 2020 · Nature Communications
- CO Oxidation on Supported Single Pt Atoms: Experimental and ab Initio Density Functional Studies of CO Interaction with Pt Atom on θ-Al2O3(010) SurfaceMelanie Moses‐DeBusk, Mina Yoon, Lawrence F. Allard, David R. Mullins, Zili Wu, Xiaofan Yang, Gabriel M. Veith, G. Malcolm Stocks, Chaitanya Kumar Narula · 2013 · Journal of the American Chemical Society