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C

Christina Ertural

materials chemistry department

12H-index
66Paper Count
2.2KCitation Count
Published Papers 14
Publication Date
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Thermal Transport in Ag 8 TS 6 (T= Si; Ge; Sn) Argyrodites: An Integrated Experimental; Quantum-Chemical; and Computational Modelling Study
errj. mater. chem. a
IF0
err2026-03-03
err0
errOAAI
errJoana Bustamante; Anupama Ghata; Aakash Naik; Christina Ertural; Katharina Ueltzen; Janine George; Wolfgang Zeier
errShare
errSave
A Python workflow definition for computational materials design
errDigital Discovery
IF5.6
err2025-10-10
err0
errOAAI
errJan Janssen; Janine George; Julian Geiger; Marnik Bercx; Xing Wang; Christina Ertural; Jörg Schaarschmidt; Alexander Miguel Ganose; Giovanni Pizzi; Tilmann Hickel; Jörg Neugebauer
errShare
errSave
Correction: Atomate2: modular workflows for materials science
errDigital Discovery
IF5.6
err2025-08-19
err0
errOAAI
errAlex M. Ganose; Hrushikesh Sahasrabuddhe; Mark Asta; Kevin Beck; Tathagata Biswas; Alexander Bonkowski; Joana Bustamante; Xin Chen; Yuan Chiang; Daryl C. Chrzan; Jacob Clary; Orion A. Cohen; Christina Ertural; Max C. Gallant; Janine George; Sophie Gerits; Rhys E. A. Goodall; Rishabh D. Guha; Geoffroy Hautier; Matthew Horton; T. J. Inizan; Aaron D. Kaplan; Ryan S. Kingsbury; Matthew C. Kuner; Bryant Li; Xavier Linn; Matthew J. McDermott; Rohith Srinivaas Mohanakrishnan; Aakash A. Naik; Jeffrey B. Neaton; Shehan M. Parmar; Kristin A. Persson; Guido Petretto; Thomas A. R. Purcell; Francesco Ricci; Benjamin Rich; Janosh Riebesell; Gian-Marco Rignanese; Andrew S. Rosen; Matthias Scheffler; Jonathan Schmidt; Jimmy-Xuan Shen; Andrei Sobolev; Ravishankar Sundararaman; Cooper Tezak; Victor Trinquet; Joel B. Varley; Derek Vigil-Fowler; Duo Wang; David Waroquiers; Mingjian Wen; Han Yang; Hui Zheng; Jiongzhi Zheng; Zhuoying Zhu; Anubhav Jain
errShare
errSave
An automated framework for exploring and learning potential-energy surfaces
errNature Communications
IF15.7
err2025-08-18
err0
errOAAI
errYuanbin Liu; Joe D. Morrow; Christina Ertural; Natascia L. Fragapane; John L. A. Gardner; Aakash A. Naik; Yuxing Zhou; Janine George; Volker L. Deringer
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errSave
Atomate2: modular workflows for materials science
errDigital Discovery
IF5.6
err2025-07-26
err0
errOAAI
errAlex M. Ganose; Hrushikesh Sahasrabuddhe; Mark Asta; Kevin Beck; Tathagata Biswas; Alexander Bonkowski; Joana Bustamante; Xin Chen; Yuan Chiang; Daryl C. Chrzan; Jacob Clary; Orion A. Cohen; Christina Ertural; Max C. Gallant; Janine George; Sophie Gerits; Rhys E. A. Goodall; Rishabh D. Guha; Geoffroy Hautier; Matthew Horton; T. J. Inizan; Aaron D. Kaplan; Ryan S. Kingsbury; Matthew C. Kuner; Bryant Li; Xavier Linn; Matthew J. McDermott; Rohith Srinivaas Mohanakrishnan; Aakash N. Naik; Jeffrey B. Neaton; Shehan M. Parmar; Kristin A. Persson; Guido Petretto; Thomas A. R. Purcell; Francesco Ricci; Benjamin Rich; Janosh Riebesell; Gian-Marco Rignanese; Andrew S. Rosen; Matthias Scheffler; Jonathan Schmidt; Jimmy-Xuan Shen; Andrei Sobolev; Ravishankar Sundararaman; Cooper Tezak; Victor Trinquet; Joel B. Varley; Derek Vigil-Fowler; Duo Wang; David Waroquiers; Mingjian Wen; Han Yang; Hui Zheng; Jiongzhi Zheng; Zhuoying Zhu; Anubhav Jain
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errSave
Synthetic Engineering in Na2MSn2(NCN)6 (M = Mn, Fe, Co, and Ni) Based on Electronic Structure Theory
errINORGANIC CHEMISTRY
IF4.7
err2022-10-28
err9
PREAI
errCorkett, Alex J.; Chen, Zheng; Ertural, Christina; Slabon, Adam; Dronskowski, Richard
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errSave
The Orbital Nature of Electron Holes in BaFeO3 and Implications for Defect Chemistry
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2022-07-21
err10
errOAAI
errHoedl, M. F.; Ertural, C.; Merkle, R.; Dronskowski, R.; Maier, J.
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errSave
The Orbital Origins of Chemical Bonding in Ge-Sb-Te Phase-Change Materials**
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2022-02-02
err34
errOAAI
errHempelmann, Jan; Mueller, Peter C.; Ertural, Christina; Dronskowski, Richard
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errSave
First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li- and Na-Ion Batteries Involving Complex Nitrogen-Based Anions
errCHEMISTRY OF MATERIALS
IF7
err2022-01-10
err8
errOAAI
errErtural, Christina; Stoffel, Ralf P.; Mueller, Peter C.; Vogt, C. Alexander; Dronskowski, Richard
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errSave
Crystal Orbital Bond Index: Covalent Bond Orders in Solids
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2021-04-07
err171
errOAAI
errMueller, Peter C.; Ertural, Christina; Hempelmann, Jan; Dronskowski, Richard
errShare
errSave
LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis fromprojector-augmented-wave-baseddensity-functional theory
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2020-06-12
err870
errOAAI
errNelson, Ryky; Ertural, Christina; George, Janine; Deringer, Volker L.; Hautier, Geoffroy; Dronskowski, Richard
errShare
errSave
Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2020-04-08
err42
errOAAI
errWang, Xue-Peng; Li, Xian-Bin; Chen, Nian-Ke; Bang, Junhyeok; Nelson, Ryky; Ertural, Christina; Dronskowski, Richard; Sun, Hong-Bo; Zhang, Shengbai
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errSave
Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2019-03-19
err84
PREAI
errSun, Xin; Li, Xin; Yang, Jiong; Xi, Jinyang; Nelson, Ryky; Ertural, Christina; Dronskowski, Richard; Liu, Weishu; Snyder, Gerald J.; Singh, David J.; Zhang, Wenqing
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errSave
Chemical Bonding of Crystalline LnB6 (Ln = La-Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes
errINORGANIC CHEMISTRY
IF4.7
err2018-09-27
err63
PREAI
errLi, Wan-Lu; Ertural, Christina; Bogdanovski, Dimitri; Li, Jun; Dronskowski, Richard
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errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
J
Joachim Maier
H-index: 156 · Papers: 1.2K
G
G. Jeffrey Snyder
H-index: 144 · Papers: 942
M
Matthias Scheffler
H-index: 133 · Papers: 1.0K
S
Shengbai Zhang
H-index: 121 · Papers: 1.0K
J
Jun Li
H-index: 118 · Papers: 1.5K
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