Institutionen der Universität Bayreuth
Juniorprofessur Computational Materials Science

Leiske, Meike N. ; Künneth, Christopher ; De Breuck, Jonas ; De Geest, Bruno G. ; Hoogenboom, Richard:
Amphiphilic Zwitterionic Bioderived Block Copolymers from Glutamic Acid and Cholesterol : Ability to Form Nanoparticles and Serve as Vectors for the Delivery of 6-Mercaptopurine.
In: Macromolecular Chemistry and Physics. Bd. 224 (2023) Heft 24 . - 2300200.
DOI: https://doi.org/10.15495/EPub_UBT_00007314

Shetty, Pranav ; Rajan, Arunkumar Chitteth ; Künneth, Christopher ; Gupta, Sonakshi ; Panchumarti, Lakshmi Prerana ; Holm, Lauren ; Zhang, Chao ; Ramprasad, Rampi:
A general-purpose material property data extraction pipeline from large polymer corpora using natural language processing.
In: npj Computational Materials. Bd. 9 (2023) Heft 1 . - 52.
DOI: https://doi.org/10.1038/s41524-023-01003-w

Gurnani, Rishi ; Künneth, Christopher ; Toland, Aubrey ; Ramprasad, Rampi:
Polymer Informatics at Scale with Multitask Graph Neural Networks.
In: Chemistry of Materials. Bd. 35 (2023) Heft 4 . - S. 1560-1567.
DOI: https://doi.org/10.1021/acs.chemmater.2c02991

Shukla, Shivank S. ; Künneth, Christopher ; Ramprasad, Rampi:
Polymer Informatics Beyond Homopolymers.
arXiv , 2023
DOI: https://doi.org/10.48550/arXiv.2303.12938

Künneth, Christopher ; Lalonde, Jessica ; Marrone, Babetta L. ; Iverson, Carl N. ; Ramprasad, Rampi ; Pilania, Ghanshyam:
Bioplastic design using multitask deep neural networks.
In: Communications Materials. Bd. 3 (2022) Heft 1 . - 96.
DOI: https://doi.org/10.1038/s43246-022-00319-2

Azevedo Antunes, Luis ; Ganser, Richard ; Künneth, Christopher ; Kersch, Alfred:
Characteristics of Low‐Energy Phases of Hafnia and Zirconia from Density Functional Theory Calculations.
In: Physica Status Solidi Rapid Research Letters. Bd. 16 (2022) Heft 10 . - 2100636.
DOI: https://doi.org/10.1002/pssr.202100636

Künneth, Christopher ; Ramprasad, Rampi:
polyBERT : A chemical language model to enable fully machine-driven ultrafast polymer informatics.
arXiv , 2022
DOI: https://doi.org/10.48550/arXiv.2209.14803

Künneth, Christopher ; Schertzer, William ; Ramprasad, Rampi:
Copolymer Informatics with Multitask Deep Neural Networks.
In: Macromolecules. Bd. 54 (2021) Heft 13 . - S. 5957-5961.
DOI: https://doi.org/10.1021/acs.macromol.1c00728

Künneth, Christopher ; Schertzer, William ; Ramprasad, Rampi:
Correction to "Copolymer Informatics with Multitask Deep Neural Networks".
In: Macromolecules. Bd. 54 (2021) Heft 15 . - 7321.
DOI: https://doi.org/10.1021/acs.macromol.1c01539

Rajan, Arunkumar ; Kim, Chiho ; Künneth, Christopher ; Kamal, Deepak ; Gurnani, Rishi ; Batra, Rohit ; Ramprasad, Rampi:
A massive dataset of synthesis-friendly hypothetical polymers.
In: Bulletin of the American Physical Society. Bd. 66 (2021) Heft 1 . - E60.011.

Chen, Lihua ; Pilania, Ghanshyam ; Batra, Rohit ; Huan, Tran Doan ; Kim, Chiho ; Künneth, Christopher ; Ramprasad, Rampi:
Polymer informatics : Current status and critical next steps.
In: Materials Science and Engineering: R: Reports. Bd. 144 (2021) . - 100595.
DOI: https://doi.org/10.1016/j.mser.2020.100595

Künneth, Christopher ; Rajan, Arunkumar Chitteth ; Tran, Huan ; Chen, Lihua ; Kim, Chiho ; Ramprasad, Rampi:
Polymer informatics with multi-task learning.
In: Patterns. Bd. 2 (2021) Heft 4 . - 100238.
DOI: https://doi.org/10.1016/j.patter.2021.100238

del Rio, Beatriz G. ; Künneth, Christopher ; Tran, Huan Doan ; Ramprasad, Rampi:
An Efficient Deep Learning Scheme To Predict the Electronic Structure of Materials and Molecules : The Example of Graphene-Derived Allotropes.
In: The Journal of Physical Chemistry A. Bd. 124 (2020) Heft 45 . - S. 9496-9502.
DOI: https://doi.org/10.1021/acs.jpca.0c07458

Künneth, Christopher ; Ramprasad, Ramamurthy:
Neural Network Based Molecular Dynamics to Study Polymers.
In: Bulletin of the American Physical Society. Bd. 65 (2020) Heft 1 . - P45.00003.

Tran, Huan ; Chen, Lihua ; Pilania, Ghanshyam ; Batra, Rohit ; Kim, Chiho ; Künneth, Christopher ; Ramprasad, Rampi:
Polymer Informatics : Current Status & Critical Next Steps.
2020
Veranstaltung: 2020 Virtual AIChE Annual Meeting , 16-20 November 2020 .
(Veranstaltungsbeitrag: Kongress/Konferenz/Symposium/Tagung , Vortrag )

Schenk, Tony ; Fancher, Chris M. ; Park, Min Hyuk ; Richter, Claudia ; Künneth, Christopher ; Kersch, Alfred ; Jones, Jacob L. ; Mikolajick, Thomas ; Schroeder, Uwe:
On the Origin of the Large Remanent Polarization in La:HfO₂.
In: Advanced Electronic Materials. Bd. 5 (2019) Heft 12 . - 1900303.
DOI: https://doi.org/10.1002/aelm.201900303

Künneth, Christopher ; Batra, Rohit ; Rossetti Jr., George A. ; Ramprasad, Rampi ; Kersch, Alfred:
Thermodynamics of Phase Stability and Ferroelectricity From First Principles.
In: Schroeder, Uwe ; Hwang, Cheol Seong ; Funakubo, Hiroshi (Hrsg.): Ferroelectricity in Doped Hafnium Oxide: Materials, Properties and Devices. - Duxford : Woodhead Publishing, 2019 . - S. 245-289
DOI: https://doi.org/10.1016/B978-0-08-102430-0.00006-1

Materlik, Robin ; Künneth, Christopher ; Falkowski, Max ; Mikolajick, Thomas ; Kersch, Alfred:
Al-, Y-, and La-doping effects favoring intrinsic and field induced ferroelectricity in HfO₂ : A first principles study.
In: Journal of Applied Physics. Bd. 123 (2018) Heft 16 . - 164101.
DOI: https://doi.org/10.1063/1.5021746

Künneth, Christopher ; Materlik, Robin ; Falkowski, Max ; Kersch, Alfred:
Impact of Four-Valent Doping on the Crystallographic Phase Formation for Ferroelectric HfO₂ from First-Principles : Implications for Ferroelectric Memory and Energy-Related Applications.
In: ACS Applied Nano Materials. Bd. 1 (2018) Heft 1 . - S. 254-264.
DOI: https://doi.org/10.1021/acsanm.7b00124

Künneth, Christopher:
Modeling the Ferroelectric and Pyroelectric Characteristics in Polycrystalline Doped Hafnium Dioxides.
München , 2018 . - 106 S.
( Dissertation, 2018 , Technische Universität München)

Kovac, Nicola ; Künneth, Christopher ; Alt, Hans Christian:
Piezospectroscopy and first-principles calculations of the nitrogen-vacancy center in gallium arsenide.
In: Journal of Applied Physics. Bd. 123 (2018) Heft 16 . - 161583.
DOI: https://doi.org/10.1063/1.5011302

Kersch, Alfred ; Materlik, Robin ; Künneth, Christopher ; Falkowski, Max:
Stabilization of ferroelectric properties in Hafnia with doping.
In: Bastian, Peter ; Kranzlmüller, Dieter ; Brüchle, Helmut ; Brehm, Matthias (Hrsg.): High Performance Computing in Science and Engineering : Garching/Munich 2018. - München : Bayerische Akademie der Wissenschaften, 2018 . - S. 78-79

Künneth, Christopher ; Kölbl, Simon ; Wagner, Hans Edwin ; Häublein, Volker ; Kersch, Alfred ; Alt, Hans Christian:
Symmetry and structure of carbon-nitrogen complexes in gallium arsenide from infrared spectroscopy and first-principles calculations.
In: Journal of Applied Physics. Bd. 123 (2018) Heft 16 . - 161553.
DOI: https://doi.org/10.1063/1.5006429

Falkowski, Max ; Künneth, Christopher ; Materlik, Robin ; Kersch, Alfred:
Unexpectedly large energy variations from dopant interactions in ferroelectric HfO₂ from high-throughput ab initio calculations.
In: npj Computational Materials. Bd. 4 (2018) Heft 1 . - 73.
DOI: https://doi.org/10.1038/s41524-018-0133-4

Pešić, Milan ; Künneth, Christopher ; Hoffmann, Michael ; Mulaosmanovic, Halid ; Müller, Stefan ; Breyer, Evelyn T. ; Schroeder, Uwe ; Kersch, Alfred ; Mikolajick, Thomas ; Slesazeck, Stefan:
A computational study of hafnia-based ferroelectric memories : from ab initio via physical modeling to circuit models of ferroelectric device.
In: Journal of Computational Electronics. Bd. 16 (2017) Heft 4 . - S. 1236-1256.
DOI: https://doi.org/10.1007/s10825-017-1053-0

Fengler, Franz. P. G. ; Pešić, Milan ; Starschich, Sergej ; Schneller, Theodor ; Künneth, Christopher ; Böttger, Ulrich ; Mulaosmanovic, Halid ; Schenk, Tony ; Park, Min Hyuk ; Nigon, Robin ; Muralt, Paul ; Mikolajick, Thomas ; Schroeder, Uwe:
Domain Pinning : Comparison of Hafnia and PZT Based Ferroelectrics.
In: Advanced Electronic Materials. Bd. 3 (2017) Heft 4 . - 1600505.
DOI: https://doi.org/10.1002/aelm.201600505

Materlik, Robin ; Künneth, Christopher ; Mikolajick, Thomas ; Kersch, Alfred:
The impact of charge compensated and uncompensated strontium defects on the stabilization of the ferroelectric phase in HfO₂.
In: Applied Physics Letters. Bd. 111 (2017) Heft 8 . - 082902.
DOI: https://doi.org/10.1063/1.4993110

Künneth, Christopher ; Materlik, Robin ; Kersch, Alfred:
Modeling ferroelectric film properties and size effects from tetragonal interlayer in Hf₁₋ₓZrₓO₂ grains.
In: Journal of Applied Physics. Bd. 121 (2017) Heft 20 . - 205304.
DOI: https://doi.org/10.1063/1.4983811

Schroeder, U. ; Pešic, M. ; Schenk, T. ; Mulaosmanovic, H. ; Slesazeck, S. ; Ocker, J. ; Richter, C. ; Yurchuk, E. ; Khullar, K. ; Müller, J. ; Polakowski, P. ; Grimley, E. D. ; LeBeau, J. M. ; Flachowsky, S. ; Jansen, S. ; Kolodinski, S. ; van Bentum, R. ; Kersch, A. ; Künneth, Christopher ; Mikolajick, T.:
Impact of field cycling on HfO₂ based non-volatile memory devices.
In: 2016 46th European Solid-State Device Research Conference (ESSDERC). - Lausanne , 2016 . - S. 364-368
DOI: https://doi.org/10.1109/ESSDERC.2016.7599662

Mulaosmanovic, H. ; Slesazeck, S. ; Ocker, J. ; Pesic, M. ; Muller, S. ; Flachowsky, S. ; Müller, J. ; Polakowski, P. ; Paul, J. ; Jansen, S. ; Kolodinski, S. ; Richter, C. ; Piontek, S. ; Schenk, T. ; Kersch, A. ; Künneth, Christopher ; van Bentum, R. ; Schroder, U. ; Mikolajick, T.:
Evidence of single domain switching in hafnium oxide based FeFETs : Enabler for multi-level FeFET memory cells.
In: 2015 IEEE International Electron Devices Meeting (IEDM). - Washington, DC , 2015 . - S. 26.8.1-3
DOI: https://doi.org/10.1109/IEDM.2015.7409777

Hoffmann, Michael ; Schroeder, Uwe ; Künneth, Christopher ; Kersch, Alfred ; Starschich, Sergej ; Böttger, Ulrich ; Mikolajick, Thomas:
Ferroelectric phase transitions in nanoscale HfO₂ films enable giant pyroelectric energy conversion and highly efficient supercapacitors.
In: Nano Energy. Bd. 18 (2015) . - S. 154-164.
DOI: https://doi.org/10.1016/j.nanoen.2015.10.005

Materlik, R. ; Künneth, Christopher ; Kersch, A.:
The origin of ferroelectricity in Hf₁₋ₓZrₓO₂ : A computational investigation and a surface energy model.
In: Journal of Applied Physics. Bd. 117 (2015) Heft 13 . - 134109.
DOI: https://doi.org/10.1063/1.4916707