Sierka Lab – Computational Materials Science

Sierka Lab – Computational Materials Science

Multi-Scale Modeling of Complex Materials

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2020

127. Real-time time-dependent density functional theory using density fitting and the continuous fast multipole method
C. Müller, M. Sharma, M. Sierka
J. Comput. Chem. 2020, accepted.
126. Thermomechanical properties of zero thermal expansion materials from theory and experiments
A. Erlebach, C. Thieme, C. Müller, S. Hoffmann, T. Höche, C. Rüssel, M. Sierka
Phys. Chem. Chem. Phys. 2020, accepted.
125. Block Copolymers Composed of PEtOx and Polyesteramides Based on Glycolic Acid, L-valine and L-isoleucine
M. Dirauf, A. Erlebach, C. Weber, S. Hoeppener, J. Buchheim, M. Sierka, U. S. Schubert
Macromolecules 2020, 53, 13580–3590.
124. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. M. Khah, S. K. Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodynski, J. M. Yu
J. Chem. Phys. 2020, 152, 184107.
123. A Silica Bilayer Supported on Ru(0001): Following the Crystalline‐to Vitreous Transformation in Real Time with Spectro‐microscopy
H. W. Klemm, M. J. Prieto, F. Xiong, G. B. Hassine, M. Heyde, D. Menzel, M. Sierka, T. Schmidt, H.-J. Freund
Angew. Chem. Int. Ed. 2020, 59, 10587-10593.
122. Predicting Solubility of Small Molecules in Macromolecular Compounds for Nanomedicine Application from Atomistic Simulations
A. Erlebach, I. Muljajew, M. Chi, C. Bückmann, C. Weber, U. S. Schubert, M. Sierka
Adv. Theory Simul. 2020, 3, 2000001.
121. Palladium speciation in UV‐transparent glasses
B. So, D. Bust, S. Fuhrmann, M. Sierka, M. Peng, H. Ebendorff-Heidepriem, L. Wondraczek
J. Am. Ceram. Soc. 2020, 103, 4214-4223.
120. Effect of an electric field during the deposition of silicon dioxide thin films by plasma enhanced atomic layer deposition: an experimental and computational study
V. Beladiya, M. Becker, T. Faraz, W. M. M. (Erwin) Kessels, P. Schenk, F. Otto, T. Fritz, M. Gruenewald, C. Helbing, K. D. Jandt, A. Tünnermann, M. Sierka, A. Szeghalmi
Nanoscale 2020, 12, 2089-2102.
119. A polyesteramide library from dicarboxylic acids and 2,2′-bis(2-oxazoline): synthesis, characterization, nanoparticle formulation and molecular dynamics simulations
I. Muljajew, A. Erlebach, C. Weber, J. R. Buchheim, M. Sierka, U. S. Schubert
Polym. Chem. 2020, 11, 112-124.
  • Address

    Computational Materials Science Group

    Otto Schott Institute of Materials Research

    Faculty of Physics and Astronomy

    Friedrich-Schiller-Universität Jena

    Löbdergraben 32

    D-07743 Jena

    Germany

  • Projects

    Priority Programme SPP 1959

    CRC 1278 - Polymer-based nanoparticle libraries for targeted anti-inflammatory strategies
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