| Concentration of vacancies at metal-oxide surfaces: Case study of MgO (100) NA Richter, S Sicolo, SV Levchenko, J Sauer, M Scheffler Physical review letters 111 (4), 045502, 2013 | 139 | 2013 |
| Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li4P2S6 C Dietrich, M Sadowski, S Sicolo, DA Weber, SJ Sedlmaier, KS Weldert, ... Chemistry of Materials 28 (23), 8764-8773, 2016 | 131 | 2016 |
| Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined … M Fingerle, R Buchheit, S Sicolo, K Albe, R Hausbrand Chemistry of Materials 29 (18), 7675-7685, 2017 | 97 | 2017 |
| Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study S Sicolo, M Fingerle, R Hausbrand, K Albe Journal of Power Sources 354, 124-133, 2017 | 63 | 2017 |
| Adsorption of Late Transition Metal Atoms on MgO/Mo (100) and MgO/Ag (100) Ultrathin Films: A Comparative DFT Study S Sicolo, L Giordano, G Pacchioni The Journal of Physical Chemistry C 113 (38), 16694-16701, 2009 | 50 | 2009 |
| Structure and ESR properties of self-trapped holes in pure silica from first-principles density functional calculations S Sicolo, G Palma, C Di Valentin, G Pacchioni Physical Review B 76 (7), 075121, 2007 | 40 | 2007 |
| Atomistic understanding of the LiNiO 2–NiO 2 phase diagram from experimentally guided lattice models M Mock, M Bianchini, F Fauth, K Albe, S Sicolo Journal of Materials Chemistry A 9 (26), 14928-14940, 2021 | 39 | 2021 |
| First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON) S Sicolo, K Albe Journal of Power Sources 331, 382-390, 2016 | 38 | 2016 |
| A route toward the generation of thermally stable Au cluster anions supported on the MgO surface G Pacchioni, S Sicolo, CD Valentin, M Chiesa, E Giamello Journal of the American Chemical Society 130 (27), 8690-8695, 2008 | 38 | 2008 |
| Observable consequences of formation of Au anions from deposition of Au atoms on ultrathin oxide films L Giordano, U Martinez, S Sicolo, G Pacchioni The Journal of chemical physics 127 (14), 2007 | 34 | 2007 |
| And Yet It Moves: LiNiO2, a Dynamic Jahn–Teller System S Sicolo, M Mock, M Bianchini, K Albe Chemistry of Materials 32 (23), 10096-10103, 2020 | 33 | 2020 |
| From LiNiO2 to Li2NiO3: Synthesis, Structures and Electrochemical Mechanisms in Li-Rich Nickel Oxides M Bianchini, A Schiele, S Schweidler, S Sicolo, F Fauth, E Suard, S Indris, ... Chemistry of materials 32 (21), 9211-9227, 2020 | 33 | 2020 |
| CO adsorption on one-, two-, and three-dimensional Au clusters supported on MgO/Ag (001) ultrathin films S Sicolo, L Giordano, G Pacchioni The Journal of Physical Chemistry C 113 (23), 10256-10263, 2009 | 31 | 2009 |
| Diffusion mechanism in the superionic conductor Li4PS4I studied by first-principles calculations S Sicolo, C Kalcher, SJ Sedlmaier, J Janek, K Albe Solid State Ionics 319, 83-91, 2018 | 27 | 2018 |
| High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure S Bhat, L Wiehl, L Molina-Luna, E Mugnaioli, S Lauterbach, S Sicolo, ... Chemistry of Materials 27 (17), 5907-5914, 2015 | 26 | 2015 |
| Charging and stabilization of Pd atoms and clusters on an electron-rich MgO surface S Sicolo, G Pacchioni Surface science 602 (16), 2801-2807, 2008 | 20 | 2008 |
| Towards biomimetic models of the reduced [FeFe]-hydrogenase that preserve the key structural features of the enzyme active site; a DFT investigation S Sicolo, M Bruschi, L Bertini, G Zampella, G Filippi, F Arrigoni, L De Gioia, ... International journal of hydrogen energy 39 (32), 18565-18573, 2014 | 17 | 2014 |
| Fault-tolerant quantum simulation of materials using Bloch orbitals NC Rubin, DW Berry, FD Malone, AF White, T Khattar, AE DePrince III, ... PRX Quantum 4 (4), 040303, 2023 | 15 | 2023 |
| Interaction of CO with electron-rich defects on MgO (100) S Sicolo, J Sauer The Journal of Physical Chemistry C 117 (16), 8365-8373, 2013 | 13 | 2013 |
| Defect thermodynamics and interfacial instability of crystalline Li4P2S6 M Sadowski, S Sicolo, K Albe Solid State Ionics 319, 53-60, 2018 | 12 | 2018 |
Karsten AlbeProfessor, Institute of Materials Science, TU DarmstadtAdresse e-mail validée de mm.tu-darmstadt.de
