From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., Joubert, D.·1999·Physical Review B
Cited by (1,098)
Items 801–900 of 1,098
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- Constraining CO coverage on copper promotes high-efficiency ethylene electroproductionJun Li, Ziyun Wang, Christopher McCallum, Yi Xu, Fengwang Li, Yuhang Wang, Christine M. Gabardo, Cao‐Thang Dinh, Tao‐Tao Zhuang, Liang Wang et al. · 2019 · Nature Catalysis
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- Propelling polysulfides transformation for high-rate and long-life lithium–sulfur batteriesCheng Zheng, Shuzhang Niu, Wei Zhong Lv, Guangmin Zhou, Jia Zhao Li, Shaoxun Fan, Yaqian Deng, Zheng‐Ze Pan, Baohua Li, Feiyu Kang et al. · 2017 · Nano Energy
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- High-Performance Rh 2 P Electrocatalyst for Efficient Water SplittingHaohong Duan, Dongguo Li, Yan Tang, Yang He, Shufang Ji, Rongyue Wang, Haifeng Lv, Pietro Papa Lopes, Arvydas Paul Paulikas, Haoyi Li et al. · 2017 · Journal of the American Chemical Society
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- Density functional study of CO on Rh(111)Lukas Köhler, Georg Kresse · 2004 · Physical Review B
- Theoretical prediction of MoN 2 monolayer as a high capacity electrode material for metal ion batteriesXiaoming Zhang, Zhiming Yu, Shan-Shan Wang, Shan Guan, Hui Ying Yang, Yugui Yao, Shengyuan A. Yang · 2016 · Journal of Materials Chemistry A
- Discovery of TaFeSb-based half-Heuslers with high thermoelectric performanceHangtian Zhu, Jun Mao, Yuwei Li, Jifeng Sun, Yumei Wang, Qing Zhu, Guannan Li, Qichen Song, Jiawei Zhou, Yuhao Fu et al. · 2019 · Nature Communications
- An Ultrafast Conducting Polymer@MXene Positive Electrode with High Volumetric Capacitance for Advanced Asymmetric SupercapacitorsKe Li, Xuehang Wang, Shuo Li · 2019 · Small
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- Anisotropic in-plane thermal conductivity of black phosphorus nanoribbons at temperatures higher than 100 KSangwook Lee, Fan Yang, Joonki Suh, Sijie Yang, Yeonbae Lee, Li Guo, Hwan Sung Choe, Aslıhan Süslü, Yabin Chen, Changhyun Ko et al. · 2015 · Nature Communications
- Pressure-stabilized superconductive yttrium hydridesYinwei Li, Jian Hao, Hanyu Liu · 2015 · Scientific Reports
- Quantum chemical accuracy from density functional approximations via machine learningMihail Bogojeski, Leslie Vogt-Maranto, Mark E. Tuckerman, Klaus‐Robert Müller, Kieron Burke · 2020 · Nature Communications
- Scalable enhancement of graphene oxide properties by thermally driven phase transformationPriyank V. Kumar, Neelkanth Manoj Bardhan, Sefaattin Tongay, Junqiao Wu, Angela M. Belcher, Jeffrey C. Grossman · 2013 · Nature Chemistry
- Cupric Phosphate Nanosheets-Wrapped Inorganic Membranes with Superhydrophilic and Outstanding Anticrude Oil-Fouling Property for Oil/Water SeparationShenxiang Zhang, Gaoshuo Jiang, Shoujian Gao · 2018 · ACS Nano
- A General Atomic Surface Modification Strategy for Improving Anchoring and Electrocatalysis Behavior of Ti 3 C 2 T 2 MXene in Lithium–Sulfur BatteriesDashuai Wang, Fei Li, Ruqian Lian, Jing Xu, Dongxiao Kan, Yanhui Liu, Gang Chen, Yury G. Gogotsi, Yingjin Wei · 2019 · ACS Nano
- Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in SrxBa2–xSiO4:Eu2+ Orthosilicate PhosphorsKristin A. Denault, Jakoah Brgoch, Michael W. Gaultois, Alexander A. Mikhailovsky, Ralf Petry, Holger Winkler, Steven P. DenBaars, Ram Seshadri · 2014 · Chemistry of Materials
- Linear Alkane Polymerization on a Gold SurfaceDingyong Zhong, Joern-Holger Franke, Santhosh Kumar Podiyanachari, Tobias Blömker, Haiming Zhang, Gerald Kehr, Gerhard Erker, Harald Fuchs, Lifeng Chi · 2011 · Science
- An atomic-scale view of single-site Pt catalysis for low-temperature CO oxidationAndrew J. Therrien, Alyssa J. R. Hensley, Matthew D. Marcinkowski, Renqin Zhang, Felicia R. Lucci, Benjamin P. Coughlin, Alex C. Schilling, Jean‐Sabin McEwen, E. Charles H. Sykes · 2018 · Nature Catalysis
- Room temperature in-plane ferroelectricity in van der Waals In 2 Se 3Changxi Zheng, Lei Yu, Lin Zhu, James L. Collins, Dohyung Kim, Yaoding Lou, Chao Xu, Meng Li, Zheng Wei, Yupeng Zhang et al. · 2018 · Science Advances
- Topological chiral crystals with helicoid-arc quantum statesDaniel S. Sanchez, Ilya Belopolski, Tyler A. Cochran, Xitong Xu, Jia‐Xin Yin, Guoqing Chang, Weiwei Xie, Kaustuv Manna, Vicky Süß, Cheng-Yi Huang et al. · 2019 · Nature
- Ultra-fast NH4+ Storage: Strong H Bonding between NH4+ and Bi-layered V2O5Shengyang Dong, Woochul Shin, Heng Jiang, Xianyong Wu, Zhifei Li, John J. Holoubek, William F. Stickle, Baris Key, Cong Liu, Jun Biao Lu et al. · 2019 · Chem
- Synergizing metal–support interactions and spatial confinement boosts dynamics of atomic nickel for hydrogenationsJian Gu, Minzhen Jian, Li Huang et al. · 2021 · Nature Nanotechnology
- Electronic correlation effects in transition-metal sulfidesA Rohrbach, J. Häfner, Georg Kresse · 2003 · Journal of Physics Condensed Matter
- Manipulating dehydrogenation kinetics through dual-doping Co3N electrode enables highly efficient hydrazine oxidation assisting self-powered H2 productionLiu, Yi, Zhang, Jihua, Li, Yapeng, Qian, Qizhu, Li, Ziyun, Zhu, Yin, Zhang, Genqiang · 2020 · Nature Communications
- Interface engineering breaks both stability and activity limits of RuO2 for sustainable water oxidationKun Du, Lifu Zhang, Jieqiong Shan, Jiaxin Guo, Jing Mao, Chueh‐Cheng Yang, Chia‐Hsin Wang, Zhenpeng Hu, Tao Ling · 2022 · Nature Communications
- Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase ApproximationSébastien Lebègue∥, Judith Harl, Tim Gould · 2010 · Physical Review Letters
- Calcium-Decorated Graphene-Based Nanostructures for Hydrogen StorageHoonkyung Lee, Jisoon Ihm, Marvin L. Cohen · 2010 · Nano Letters
- First-Principles Calculations and CALPHAD Modeling of ThermodynamicsZi‐Kui Liu · 2009 · Journal of Phase Equilibria and Diffusion
- Graphene adhesion on MoS2 monolayer: An ab initio studyYandong Ma, Ying Dai, Meng Guo, Chengwang Niu, Baibiao Huang · 2011 · Nanoscale
- Activation of Cu(111) surface by decomposition into nanoclusters driven by CO adsorptionBaran Eren, Danylo Zherebetskyy, Laerte L. Patera, Chenghao Wu, Hendrik Bluhm, Cristina Africh, Lin‐Wang Wang, Gábor A. Somorjai, Miquel Salmerón · 2016 · Science
- Facet Engineered α-MnO 2 for Efficient Catalytic Ozonation of Odor CH 3 SH: Oxygen Vacancy-Induced Active Centers and Catalytic MechanismChun He, Yunchen Wang, Zhiyao Li, Yajing Huang, Yuhong Liao, Dehua Xia, Shuncheng Lee · 2020 · Environmental Science & Technology
- First-principles design of a single-atom–alloy propane dehydrogenation catalystRyan Travis Hannagan, Georgios Giannakakis, Romain Réocreux, Julia Schumann, Jordan Finzel, Yicheng Wang, Angelos Michaelides, Prashant Deshlahra, Phillip Christopher, Maria Flytzani‐Stephanopoulos et al. · 2021 · Science
- Flatbands and Emergent Ferromagnetic Ordering in Fe 3 Sn 2 Kagome LatticesZhiyong Lin, Jin‐Ho Choi, Qiang Zhang, Wei Qin, Seho Yi, Pengdong Wang, Lin Li, Yifan Wang, Hui Zhang, Zhe Sun et al. · 2018 · Physical Review Letters
- Novel 2D Transition‐Metal Carbides: Ultrahigh Performance Electrocatalysts for Overall Water Splitting and Oxygen ReductionYadong Yu, Jian Zhou, Zhimei Sun · 2020 · Advanced Functional Materials
- Tuning LDA+U for electron localization and structure at oxygen vacancies in ceriaC. W. M. Castleton, Jolla Kullgren, Kersti Hermansson · 2007 · The Journal of Chemical Physics
- Inverse Design of High Absorption Thin‐Film Photovoltaic MaterialsLiping Yu, Robert S. Kokenyesi, Douglas A. Keszler, Alex Zunger · 2012 · Advanced Energy Materials
- Ferromagnetic single-atom spin catalyst for boosting water splittingTao Sun, Zhiyuan Tang, Wenjie Zang, Zejun Li, Jing Li, Zhi-Hao Li, Liang Cao, Jan Sebastian Dominic Rodriguez, Carl Osby M. Mariano, Haomin Xu et al. · 2023 · Nature Nanotechnology
- Time-Reversal-Breaking Weyl Fermions in Magnetic Heusler AlloysWang, Zhijun, Vergniory, M. G., Kushwaha, S., Hirschberger, Max, Chulkov, E. V., Ernst, A., Ong, N. P., Cava, Robert J., Bernevig, B. Andrei · 2016 · Physical Review Letters
- Fully exposed palladium cluster catalysts enable hydrogen production from nitrogen heterocyclesChunyang Dong, Zirui Gao, Yinlong Li, Mi Peng, Meng Wang, Yao Xu, Chengyu Li, Ming Hou Xu, Yuchen Deng, Xuetao Qin et al. · 2022 · Nature Catalysis
- Computational discovery of single-layer III-V materialsHoulong L. Zhuang, Arunima K. Singh, Richard G. Hennig · 2013 · Physical Review B
- Structure sensitive photocatalytic reduction of nitroarenes over TiO 2Swapna Challagulla, Kartick Tarafder, Ramakrishnan Ganesan · 2017 · Scientific Reports
- Optical band-gap determination of nanostructured WO3 filmPedro Pablo González‐Borrero, Francielle Sato, Antonio Neto Medina · 2010 · Applied Physics Letters
- Lithium Peroxide Surfaces Are Metallic, While Lithium Oxide Surfaces Are NotMaxwell D. Radin, Jill F. Rodriguez, Feng Tian, Donald J. Siegel · 2011 · Journal of the American Chemical Society
- Twisted Bilayer Graphene: A Phonon-Driven SuperconductorBiao Lian, Zhijun Wang, Bogdan Andrei Bernevig · 2019 · Physical Review Letters
- Anomalous thickness dependence of Curie temperature in air-stable two-dimensional ferromagnetic 1T-CrTe2 grown by chemical vapor depositionLingjia Meng, Zhang Zhou, Mingquan Xu, Shiqi Yang, Kunpeng Si, Lixuan Liu, Xingguo Wang, Huaning Jiang, Bixuan Li, Peixin Qin et al. · 2021 · Nature Communications
- Wafer-scale heterostructured piezoelectric bio-organic thin filmsFan Yang, Jun Li, Yin Long, Ziyi Zhang, Linfeng Wang, Jiajie Sui, Yutao Dong, Yizhan Wang, Rachel Taylor, Dalong Ni et al. · 2021 · Science
- Angstrom-confined catalytic water purification within Co-TiOx laminar membrane nanochannelsChenchen Meng, Baofu Ding, Shaoze Zhang, Lele Cui, Kostya Ostrikov, Ziyang Huang, Bo Yang, Jae‐Hong Kim, Zhenghua Zhang · 2022 · Nature Communications
- Electron delocalization triggers nonradical Fenton-like catalysis over spinel oxidesZhiyan Guo, Yang Si, Wen-Qi Xia, Fan Wang, Houqi Liu, Cheng Yue Yang, Wenjun Zhang, Wen‐Wei Li · 2022 · Proceedings of the National Academy of Sciences
- Generation and electric control of spin–valley-coupled circular photogalvanic current in WSe2Yuan, Hongtao, Wang, Xinqiang, Lian, Biao, Zhang, Haijun, Fang, Xianfa, Shen, Bo, Xu, Gang, Xu, Yong, Zhang, Shou-Cheng, Hwang, Harold Y. et al. · 2014 · Nature Nanotechnology
- Observation of Topological Nodal Fermion Semimetal Phase in ZrSiSNeupane, Madhab, Belopolski, Ilya, Hosen, M. Mofazzel, Sanchez, Daniel S., Sankar, Raman, Szlawska, Maria, Xu, Su-Yang, Dimitri, Klauss, Dhakal, Nagendra, Maldonado, Pablo et al. · 2016 · Physical Review B
- Problems with reconciling density functional theory calculations with experiment in ferropnictidesI. I. Mazin, M. D. Johannes, Lilia Boeri · 2008 · Physical Review B
- Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical StudyHannes Schweiger, Pascal Raybaud, Georg Kresse · 2002 · Journal of Catalysis
- Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionalsFrédèric Labat, Philippe Baranek, Christophe Domain, Christian Minot, Carlo Adamo · 2007 · The Journal of Chemical Physics
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