Sabrina Sicolo
Sabrina Sicolo
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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
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
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
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
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
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
First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON)
S Sicolo, K Albe
Journal of Power Sources 331, 382-390, 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
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
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
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
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
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
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
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
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
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
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
Defect thermodynamics and interfacial instability of crystalline Li4P2S6
M Sadowski, S Sicolo, K Albe
Solid State Ionics 319, 53-60, 2018
A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag (100) ultrathin films
S Sicolo, G Pacchioni
Physical Chemistry Chemical Physics 12 (24), 6352-6356, 2010
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