June 23, 2020
Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath
G. Pizzi, A. Togo, and B. Kozinsky
June 23, 2020
Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud
G. Pizzi
June 23, 2020
CP2K: An Electronic Structure and Molecular Dynamics Software Package I. Quickstep: Efficient and Accurate Electronic Structure Calculations
T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z...
June 23, 2020
Improved understanding of metal–graphene contacts
F. Driussi, S. Venica, A. Gahoi, A. Gambi, P. Giannozzi, S. Kataria, M.C. Lemme, P. Palestri, and D...
June 23, 2020
DFT study of graphene doping due to metal contacts
P. Khakbaz , F. Driussi , A. Gambi , P. Giannozzi , S. Venica, D. Esseni, A. Gahoi, S. Kataria, and...
June 23, 2020
Designing a bioremediator: mechanistic models guide cellular and molecular specialization
M. Zaccaria, W. Dawson, V. Cristiglio, M. Reverberi, L. E. Ratcliff, T. Nakajima, L. Genovese, and...
June 23, 2020
Open Science Platform for Materials Science: AiiDA and the Materials Cloud
invited talk by G. Pizzi
June 23, 2020
Hybrid quantum anomalous Hall effect at graphene-oxide interfaces
Z. Zanolli, C. Niu, G. Bihlmayer, Y. Mokrousov, P. Mavropoulos, M. J. Verstraete, and S. Blügel
June 23, 2020
Insights from Optimized Codes on Cineca’s Marconi
interview by C. Cavazzoni and A. Ferretti
June 23, 2020
Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3
A. Marrazzo, N. Marzari, and M. Gibertini
June 23, 2020
Intrinsic edge excitons in two-dimensional MoS2
P. D'Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari, and Elisa Molinari
June 23, 2020
Automated high-throughput Wannierisation
V. Vitale, G. Pizzi, A. Marrazzo, J. Yates, N. Marzari, and A. Mostofi
June 23, 2020
Equipartition of Energy Defines the Size− Thickness Relationship in Liquid-Exfoliated Nanosheets
C. Backes, D. Campi, B. M. Szydłowska, K. Synnatschke, E. Ojala, F. Rashvand, A. Harvey, A. Griffin...
June 23, 2020
Valley-engineering mobilities in 2D materials
T. Sohier, M. Gibertini, D. Campi, G. Pizzi, and N. Marzari
June 23, 2020
Spin States Protected from Intrinsic Electron–Phonon Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe2
M. Ersfeld, F. Volmer, P. M. M. C. de Melo, R. de Winter, M. Heithoff, Z. Zanolli, C. Stampfer, M...
June 23, 2020
Two-Dimensional Molecular Charge Density Waves in Single-Layer-Thick Islands of a Dirac Fermion System
Charge density waves have been intensely studied in inorganic materials such as transition metal...
June 23, 2020
Two-Dimensional Molecular Charge Density Waves in Single-Layer-Thick Islands of a Dirac Fermion System
K.Z. Latt, J.A. Schlueter, P. Darancet, and S.W. Hla
June 23, 2020
Bulk and Nanocrystalline Cesium Lead-Halide Perovskites as Seen by Halide Magnetic Resonance
L. Piveteau, M. Aebli, N. Yazdani, M. Millen, L. Korosec, F. Krieg, B.M. Benin, V. Morad, C...
June 18, 2020
Yambo Code Webinar: Highlights and Insights
The third webinar of the MaX series on Flagship codes entitled “ Quasiparticle Band Structures and...
June 18, 2020
Electrochemical Oxidation of Metal-Catechol Complexes as a New Synthesis Route to the High-Quality Ternary Photoelectrodes: A Case Study of Fe2TiO5 Photoanodes
D. Lee, V.U. Baltazar, T.J. Smart, Y. Ping, and K.S. Choi
June 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
L. Zhang, W.B. Xu, J. Wu, Y. Hu, C.D. Huang, Y.Y. Zhu, M. Tian, Y. Kang, X.L. Pan, Y. Su, J.H. Wang...