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RSC Advances
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May 9, 2022
Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials
Christina Ertural, Simon Steinberg, Richard Dronskowski
Angewandte Chemie (International Ed. in English)
|
January 10, 2022
The Orbital Origins of Chemical Bonding in Ge-Sb-Te Phase-Change Materials
Jan Hempelmann, Peter C Müller, Christina Ertural, et al.
Inorganic Chemistry
|
September 28, 2018
Chemical Bonding of Crystalline LnB<sub>6</sub> (Ln = La-Lu) and Its Relationship with Ln<sub>2</sub>B<sub>8</sub> Gas-Phase Complexes
Wan-Lu Li, Christina Ertural, Dimitri Bogdanovski, et al.
Inorganic Chemistry
|
October 28, 2022
Synthetic Engineering in Na<sub>2</sub>MSn<sub>2</sub>(NCN)<sub>6</sub> (M = Mn, Fe, Co, and Ni) Based on Electronic Structure Theory
Alex J Corkett, Zheng Chen, Christina Ertural, et al.
Scientific Data
|
September 11, 2023
A Quantum-Chemical Bonding Database for Solid-State Materials
Aakash Ashok Naik, Christina Ertural, Nidal Dhamrait, et al.
Journal of Computational Chemistry
|
June 13, 2020
LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory
Ryky Nelson, Christina Ertural, Janine George, et al.
Digital Discovery
|
October 20, 2025
A python workflow definition for computational materials design
Jan Janssen, Janine George, Julian Geiger, et al.
Journal of Computational Chemistry
|
March 20, 2019
Achieving band convergence by tuning the bonding ionicity in n-type Mg<sub>3</sub> Sb<sub>2</sub>
Xin Sun, Xin Li, Jiong Yang, et al.
Nature Communications
|
August 18, 2025
An automated framework for exploring and learning potential-energy surfaces
Yuanbin Liu, Joe D Morrow, Christina Ertural, et al.
Digital Discovery
|
July 4, 2025
Atomate2: modular workflows for materials science
Alex M Ganose, Hrushikesh Sahasrabuddhe, Mark Asta, et al.
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Search research articles
Search
Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
RSC Advances
|
May 9, 2022
Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials
Christina Ertural, Simon Steinberg, Richard Dronskowski
Angewandte Chemie (International Ed. in English)
|
January 10, 2022
The Orbital Origins of Chemical Bonding in Ge-Sb-Te Phase-Change Materials
Jan Hempelmann, Peter C Müller, Christina Ertural, et al.
Inorganic Chemistry
|
September 28, 2018
Chemical Bonding of Crystalline LnB<sub>6</sub> (Ln = La-Lu) and Its Relationship with Ln<sub>2</sub>B<sub>8</sub> Gas-Phase Complexes
Wan-Lu Li, Christina Ertural, Dimitri Bogdanovski, et al.
Inorganic Chemistry
|
October 28, 2022
Synthetic Engineering in Na<sub>2</sub>MSn<sub>2</sub>(NCN)<sub>6</sub> (M = Mn, Fe, Co, and Ni) Based on Electronic Structure Theory
Alex J Corkett, Zheng Chen, Christina Ertural, et al.
Scientific Data
|
September 11, 2023
A Quantum-Chemical Bonding Database for Solid-State Materials
Aakash Ashok Naik, Christina Ertural, Nidal Dhamrait, et al.
Journal of Computational Chemistry
|
June 13, 2020
LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory
Ryky Nelson, Christina Ertural, Janine George, et al.
Digital Discovery
|
October 20, 2025
A python workflow definition for computational materials design
Jan Janssen, Janine George, Julian Geiger, et al.
Journal of Computational Chemistry
|
March 20, 2019
Achieving band convergence by tuning the bonding ionicity in n-type Mg<sub>3</sub> Sb<sub>2</sub>
Xin Sun, Xin Li, Jiong Yang, et al.
Nature Communications
|
August 18, 2025
An automated framework for exploring and learning potential-energy surfaces
Yuanbin Liu, Joe D Morrow, Christina Ertural, et al.
Digital Discovery
|
July 4, 2025
Atomate2: modular workflows for materials science
Alex M Ganose, Hrushikesh Sahasrabuddhe, Mark Asta, et al.
Page
of 2