August 7, 2020
Nonadiabatic exciton-phonon coupling in Raman spectroscopy of layered materials
We present an ab initio computational approach for the calculation of resonant Raman intensities,...
August 7, 2020
Nonadiabatic exciton-phonon coupling in Raman spectroscopy of layered materials
S. Reichardt, and L. Wirtz
July 29, 2020
Giant spin signals in chemically functionalized multiwall carbon nanotubes
R. Bonnet, P. Martin, S. Suffit, P. Lafarge, A. Lherbier, J.C. Charlier, M.L. Della Rocca, and C...
July 29, 2020
Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning
W.B. Chu, W.A. Saidi, and O.V. Prezhdo
July 28, 2020
MaX CoE lands on the EU Innovation Radar as Key Innovator
Released in 2014 as a Pilot project by DG Connect, the Innovation Radar has now become a reference...
July 28, 2020
Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
The implementation of ultrasoft pseudopotentials into time-dependent density-functional...
July 28, 2020
Molecular Engineering of Hexaazatriphenylene Derivatives toward More Efficient Electron-Transporting Materials for Inverted Perovskite Solar Cells
R. Zhu, Q.S. Li, and Z.S. Li
July 24, 2020
Potassium Nickel Iron Hexacyanoferrate as Ultra-Long-Life Cathode Material for Potassium-Ion Batteries with High Energy Density
S.K. Chong, J. Yang, L. Sun, S.W. Guo, Y.N. Liu, and H.K. Liu
July 20, 2020
Single-Step Conversion of Ethanol to n-Butene over Ag-ZrO2/SiO2 Catalysts
V.L. Dagle, A.D. Winkelman, N.R. Jaegers, J. Saavedra-Lopez, J.Z. Hu, M.H. Engelhard, S.E. Habas, S...
July 17, 2020
Heat and charge transport in H2O at ice-giant conditions from ab initio MD simulations
The impact of the inner structure and thermal history of planets on their observable features, such...
July 17, 2020
Identifying the Role of A-Site Cations in Modulating Oxygen Capacity of Iron-Based Perovskite for Enhanced Chemical Looping Methane-to-Syngas Conversion
Suppressing coke deposition over reduced oxygen carriers, the key to breaking competing effects...
July 16, 2020
Detecting Chirality in Two-Terminal Electronic Nanodevices
X. Yang, C.H. van der Wal, and B.J. van Wees
July 14, 2020
The CECAM electronic structure library and the modular software development paradigm
M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de...
July 14, 2020
Interstitial Lithium Doping in BiVO4 Thin Film Photoanode for Enhanced Solar Water Splitting Activity
C.Y. Zhou, Z. Sanders-Bellis, T.J. Smart, W.R. Zhang, L.H. Zhang, Y. Ping, and M.Z. Liu
July 13, 2020
The CECAM Electronic Structure Library and the modular software development paradigm
M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de...
July 13, 2020
The CECAM Electronic Structure Library and the modular software development paradigm
First-principles electronic structure calculations are now accessible to a very large community of...
July 13, 2020
Achieving Fast and Durable Lithium Storage through Amorphous FeP Nanoparticles Encapsulated in Ultrathin 3D P-Doped Porous Carbon Nanosheets
Conversion-type transition-metal phosphide anode materials with high theoretical capacity usually...
July 13, 2020
Achieving Fast and Durable Lithium Storage through Amorphous FeP Nanoparticles Encapsulated in Ultrathin 3D P-Doped Porous Carbon Nanosheets
Z.M. Zheng, H.H. Wu, H.D. Liu, Q.B. Zhang, X. He, S.C. Yu, V. Petrova, J. Feng, R. Kostecki, P. Liu...
July 12, 2020
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
The methanol-to-hydrocarbon process is known to proceed autocatalytically in H-ZSM-5 after an...
July 12, 2020
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
S.A.F. Nastase, P. Cnudde, L. Vanduyfhuys, K. De Wispelaere, V. Van Speybroeck, C.R.A. Catlow, and...
July 10, 2020
Tuning Electrical Conductance in Bilayer MoS2 through Defect-Mediated Interlayer Chemical Bonding
Interlayer interaction could substantially affect the electrical transport in transition metal...