Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO R Ouyang, E Ahmetcik, C Carbogno, M Scheffler, LM Ghiringhelli Journal of Physics: Materials 2 (2), 024002, 2019 | 151 | 2019 |
Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids C Carbogno, R Ramprasad, M Scheffler Physical review letters 118 (17), 175901, 2017 | 142 | 2017 |
All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals F Knuth, C Carbogno, V Atalla, V Blum, M Scheffler Computer Physics Communications 190, 33-50, 2015 | 133 | 2015 |
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats LM Ghiringhelli, C Carbogno, S Levchenko, F Mohamed, G Huhs, ... npj computational materials 3 (1), 46, 2017 | 124* | 2017 |
Fingerprints for spin-selection rules in the interaction dynamics of O 2 at Al (111) C Carbogno, J Behler, A Groß, K Reuter Physical review letters 101 (9), 096104, 2008 | 107 | 2008 |
Signatures of nonadiabatic dissociation at Al(111): First-principles fewest-switches study C Carbogno, J Behler, K Reuter, A Groß Physical Review B—Condensed Matter and Materials Physics 81 (3), 035410, 2010 | 98 | 2010 |
Anharmonicity Measure for Materials F Knoop, TAR Purcell, M Scheffler, C Carbogno Phys. Rev. Materials 4, 083809, 2020 | 68 | 2020 |
Evidence for photogenerated intermediate hole polarons in ZnO H Sezen, H Shang, F Bebensee, C Yang, M Buchholz, A Nefedov, ... Nature communications 6 (1), 6901, 2015 | 67 | 2015 |
Lattice dynamics calculations based on density-functional perturbation theory in real space H Shang, C Carbogno, P Rinke, M Scheffler Computer Physics Communications 215, 26-46, 2017 | 63 | 2017 |
Local atomic arrangements and band structure of boron carbide K Rasim, R Ramlau, A Leithe‐Jasper, T Mori, U Burkhardt, H Borrmann, ... Angewandte Chemie 130 (21), 6238-6243, 2018 | 61 | 2018 |
All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT H Shang, N Raimbault, P Rinke, M Scheffler, M Rossi, C Carbogno New Journal of Physics 20 (7), 073040, 2018 | 47 | 2018 |
Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures M Zacharias, M Scheffler, C Carbogno Phys. Rev. B 102, 045126, 2020 | 43 | 2020 |
Activation Energies for Diffusion of Defects in Silicon: The Role of the Exchange‐Correlation Functional SK Estreicher, DJ Backlund, C Carbogno, M Scheffler Angewandte Chemie International Edition 50 (43), 10221-10225, 2011 | 42 | 2011 |
Accessing the anisotropic nonthermal phonon populations in black phosphorus H Seiler, D Zahn, M Zacharias, PN Hildebrandt, T Vasileiadis, ... Nano Letters 21 (14), 6171-6178, 2021 | 41 | 2021 |
Thermal conductivity of Si nanostructures containing defects: Methodology, isotope effects, and phonon trapping TM Gibbons, B Kang, SK Estreicher, C Carbogno Physical Review B—Condensed Matter and Materials Physics 84 (3), 035317, 2011 | 40 | 2011 |
Ferroelastic switching of doped zirconia: Modeling and understanding from first principles C Carbogno, CG Levi, CG Van de Walle, M Scheffler Physical Review B 90 (14), 144109, 2014 | 37 | 2014 |
Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites G Cao, R Ouyang, LM Ghiringhelli, M Scheffler, H Liu, C Carbogno, ... Physical Review Materials 4 (3), 034204, 2020 | 35 | 2020 |
Optimizations of the eigensolvers in the ELPA library P Kůs, A Marek, SS Köcher, HH Kowalski, C Carbogno, C Scheurer, ... Parallel Computing 85, 167-177, 2019 | 32 | 2019 |
Adsorption of CO on Ni/Cu (110) bimetallic surfaces E Demirci, C Carbogno, A Gross, A Winkler Physical Review B—Condensed Matter and Materials Physics 80 (8), 085421, 2009 | 26 | 2009 |
O2 Adsorption Dynamics at Metal Surfaces: Non-adiabatic Effects, Dissociation and Dissipation C Carbogno, A Groß, J Meyer, K Reuter Dynamics of Gas-Surface Interactions: Atomic-level Understanding of …, 2013 | 25* | 2013 |