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The dynamics of overlayer formation on catalyst nanoparticles and strong metal-support interaction
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Ab lnitio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses
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HIOx-IONO2 Dynamics at the Air-Water Interface: Revealing the Existence of a Halogen Bond at the Atmospheric Aerosol Surface
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Influence of Defects and H2O on the Hydrogenation of CO2 to Methanol over Pt Nanoparticles in UiO-67 Metal-Organic Framework
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Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
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Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning
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Molecular Engineering of Hexaazatriphenylene Derivatives toward More Efficient Electron-Transporting Materials for Inverted Perovskite Solar Cells
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Single-Step Conversion of Ethanol to n-Butene over Ag-ZrO2/SiO2 Catalysts
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Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
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Simultaneous Evaluation of Reaction and Diffusion over Molecular Sieves for Shape-Selective Catalysis
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Bulk and Nanocrystalline Cesium Lead-Halide Perovskites as Seen by Halide Magnetic Resonance
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Identifying the Role of A-Site Cations in Modulating Oxygen Capacity of Iron-Based Perovskite for Enhanced Chemical Looping Methane-to-Syngas Conversion
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Rapid Prediction of Bimetallic Mixing Behavior at the Nanoscale
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Biomimetic micro cell cathode for high performance lithium-sulfur batteries
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Science 368, 6494 (2020) DOI: 10.1126/science.aay8447- CP2K
Elucidating the Effect of Planar Graphitic Layers and Cylindrical Pores on the Storage and Diffusion of Li, Na, and K in Carbon Materials
E. Olsson, J. Cottom, H.H. Au, Z.Y. Guo, A.C.S. Jensen, H. Alptekin, A.J. Drew, M.M. Titirici, and Q. Cai
ADVANCED FUNCTIONAL MATERIALS 30, 17 (2020) DOI: 10.1002/adfm.201908209- CP2K
All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome
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In Silico Discovery of Covalent Organic Frameworks for Carbon Capture
K.S. Deeg, D.D. Borges, D. Ongari, N. Rampal, L. Talirz, A.V. Yakutovich, J.M. Huck, and B. Smit
ACS APPLIED MATERIALS & INTERFACES 12, 19, 21559–21568 (2020) DOI: 10.1021/acsami.0c01659- CP2K
Quantifying Diffusion through Interfaces of Lithium-Ion Battery Active Materials
P. Benedek, O.K. Forslund, E. Nocerino, N. Yazdani, N. Matsubara, Y. Sassa, F. Juranyi, M. Medarde, M. Telling, M. Mansson, and V. Wood
ACS APPLIED MATERIALS & INTERFACES 12, 14, 16243–16249 (2020) DOI: 10.1021/acsami.9b21470- CP2K
Correlation of Spatiotemporal Dynamics of Polarization and Charge Transport in Blended Hybrid Organic-Inorganic Perovskites on Macro- and Nanoscales
L. Collins, E.S. Muckley, H. Tsai, D. Ghosh, A.J. Neukirch, S. Tretiak, S.V. Kalinin, W.Y. Nie, and I.N. Ivanov
ACS APPLIED MATERIALS & INTERFACES 12, 13, 15380–15388 (2020) DOI: 10.1021/acsami.0c00561- CP2K
Superionic conductivity in lithium argyrodite solid-state electrolyte by controlled Cl-doping
C. Yu, Y. Li, M. Willans, Y. Zhao, K.R. Adair, F.P. Zhao, W.H. Li, S.X. Deng, J.W. Liang, M.N. Banis, R.Y. Li, H. Huang, L. Zhang, R. Yang, S.G. Lu, Y.N. Huang, and X.L. Sun
NANO ENERGY 69, 104396 (2020) DOI: 10.1016/j.nanoen.2019.104396- CP2K
Single-Facet Dominant Anatase TiO2 (101) and (001) Model Catalysts to Elucidate the Active Sites for Alkanol Dehydration
F. Lin, Y. Chen, L. Zhang, D.H. Mei, L. Kovarik, B. Sudduth, H.M. Wang, F. Gao, and Y. Wang
ACS CATALYSIS 10, 7, 4268–4279 (2020) DOI: 10.1021/acscatal.9b04654- CP2K
Stabilizing Surface Passivation Enables Stable Operation of Colloidal Quantum Dot Photovoltaic Devices at Maximum Power Point in an Air Ambient
J. Choi, M.J. Choi, J. Kim, F. Dinic, P. Todorovic, B. Sun, M.Y. Wei, S.W. Baek, S. Hoogland, F.P.G. de Arquer, O. Voznyy, and E.H. Sargent
ADVANCED MATERIALS 32, 7 (2020) DOI: 10.1002/adma.201906497- CP2K
What Changes on the Inverse Catalyst? Insights from CO Oxidation on Au-Supported Ceria Nanoparticles Using Ab Initio Molecular Dynamics
Y. Li, S.K. Li, M. Baumer, E.A. Ivanova-Shor, and L.V. Moskaleva
ACS CATALYSIS 10, 5, 3164–3174 (2020) DOI: 10.1021/acscatal.9b05175- CP2K
Single-Atom Pt-N-3 Sites on the Stable Covalent Triazine Framework Nanosheets for Photocatalytic N-2 Fixation
J. Li, P. Liu, Y.Z. Tang, H.L. Huang, H.Z. Cui, D.H. Mei, and C.L. Zhong
ACS CATALYSIS 10, 4, 2431–2442 (2020) DOI: 10.1021/acscatal.9b04925- CP2K