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Christina Ertural
Christina Ertural
Bundesanstalt für Materialforschung und -prüfung (BAM)
Verified email at rwth-aachen.de - Homepage
Title
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Cited by
Year
LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory
R Nelson, C Ertural, J George, VL Deringer, G Hautier, R Dronskowski
Journal of Computational Chemistry 41 (21), 1931-1940, 2020
5922020
Crystal orbital bond index: Covalent bond orders in solids
PC Müller, C Ertural, J Hempelmann, R Dronskowski
The Journal of Physical Chemistry C 125 (14), 7959-7970, 2021
1122021
Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials
C Ertural, S Steinberg, R Dronskowski
RSC advances 9 (51), 29821-29830, 2019
802019
Achieving band convergence by tuning the bonding ionicity in n‐type Mg3Sb2
X Sun, X Li, J Yang, J Xi, R Nelson, C Ertural, R Dronskowski, W Liu, ...
Journal of computational chemistry 40 (18), 1693-1700, 2019
762019
Chemical Bonding of Crystalline LnB6 (Ln = La–Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes
WL Li, C Ertural, D Bogdanovski, J Li, R Dronskowski
Inorganic chemistry 57 (20), 12999-13008, 2018
582018
The Orbital Origins of Chemical Bonding in Ge− Sb− Te Phase‐Change Materials
J Hempelmann, PC Müller, C Ertural, R Dronskowski
Angewandte Chemie International Edition 61 (17), e202115778, 2022
242022
Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation
XP Wang, XB Li, NK Chen, J Bang, R Nelson, C Ertural, R Dronskowski, ...
npj Computational Materials 6 (1), 31, 2020
202020
First-principles plane-wave-based exploration of cathode and anode materials for Li-and Na-ion batteries involving complex nitrogen-based anions
C Ertural, RP Stoffel, PC Müller, CA Vogt, R Dronskowski
Chemistry of Materials 34 (2), 652-668, 2022
122022
The Orbital Nature of Electron Holes in BaFeO3 and Implications for Defect Chemistry
MF Hoedl, C Ertural, R Merkle, R Dronskowski, J Maier
The Journal of Physical Chemistry C 126 (30), 12809-12819, 2022
52022
A quantum-chemical bonding database for solid-state materials
AA Naik, C Ertural, N Dhamrait, P Benner, J George
Scientific Data 10 (1), 610, 2023
32023
Synthetic Engineering in Na2MSn2(NCN)6 (M = Mn, Fe, Co, and Ni) Based on Electronic Structure Theory
AJ Corkett, Z Chen, C Ertural, A Slabon, R Dronskowski
Inorganic Chemistry 61 (45), 18221-18228, 2022
32022
Orbitale als Ausgangspunkt der Chemischen Bindung in Ge− Sb− Te‐Phasenwechselmaterialien
J Hempelmann, PC Müller, C Ertural, R Dronskowski
Angewandte Chemie 134 (17), e202115778, 2022
12022
Über die elektronische Struktur funktioneller Festkörpermaterialien und ihre Beschreibung mittels lokaler Bindungsindikatoren
C Ertural, G Raabe, R Dronskowski
Fachgruppe Chemie, 2022
12022
LobsterPy: A package to automatically analyze LOBSTER runs
AA Naik, K Ueltzen, C Ertural, AJ Jackson, J George
Journal of Open Source Software 9 (94), 6286, 2024
2024
A Quantum-Chemical Bonding Database for Solid-State Materials
A Ashok Naik, C Ertural, N Dhamrait, P Benner, J George
arXiv e-prints, arXiv: 2304.02726, 2023
2023
Automation of machine learning driven interatomic potential generation for predicting vibrational properties
C Ertural
2023
Quantum chemical bonding analysis of functional materials using LOBSTER and automated workflows
C Ertural
2023
Workflows and automation (lecture/tutorial)
C Ertural
2023
Vibe Check via Machine Learning: Testing the Prototype
C Ertural
2023
Thermodynamic and Thermoelectric Properties of the Canfieldite,(Ag8SnS6), in the Quasi-Harmonic Approximation
J Bustamante, AA Naik, K Ueltzen, C Ertural, J George
2023
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