Zeitschrift: Computational Materials Science

2023

Pantawane, Sanwardhini ; Müller, Sebastian Johannes ; Gekle, Stephan:
Effect of particle insertion on Poly(3-hexylthiophene) brush’s π-π stacking.
In: Computational Materials Science. Bd. 226 (2023) . - 112253.
ISSN 1879-0801
DOI: https://doi.org/10.1016/j.commatsci.2023.112253

2021

Monaco, Steven ; Baer, Ryan P. ; Giernacky, Ryan P. ; Villalba, Miguel E. ; Garcia, Taylor M. ; Mora-Perez, Carlos ; Brady, Spencer E. ; Erlitz, Kris D. ; Kunkel, Christian ; Jezowski, Sebastian R. ; Oberhofer, Harald ; Lange, Carsten ; Schatschneider, Bohdan:
Electronic property trends of single-component organic molecular crystals containing C, N, O, and H.
In: Computational Materials Science. Bd. 197 (2021) . - 110510.
ISSN 1879-0801
DOI: https://doi.org/10.1016/j.commatsci.2021.110510

2018

Fleck, Michael ; Federmann, Holger ; Pogorelov, Evgeny:
Phase-field modeling of Li-insertion kinetics in single LiFePO₄-nano-particles for rechargeable Li-ion battery application.
In: Computational Materials Science. Bd. 153 (2018) . - S. 288-296.
ISSN 1879-0801
DOI: https://doi.org/10.1016/j.commatsci.2018.06.049

2017

Pogorelov, Evgeny ; Kundin, Julia ; Fleck, Michael:
Analysis of the dependence of spinodal decomposition in nanoparticles on boundary reaction rate and free energy of mixing.
In: Computational Materials Science. Bd. 140 (2017) . - S. 105-112.
ISSN 1879-0801
DOI: https://doi.org/10.1016/j.commatsci.2017.08.028

2006

Kümmel, Stephan ; Kronik, Leeor:
Hyperpolarizabilities of molecular chains : A real-space approach.
In: Computational Materials Science. Bd. 35 (2006) Heft 3 . - S. 321-326.
ISSN 1879-0801
DOI: https://doi.org/10.1016/j.commatsci.2004.09.057