Computational Materials Design at Karlsruhe Institute of Technology on FindAPhD.com

About the Project

We are seeking a Ph.D. student for the development of multiscale simulation methods to work in the recently funded excellence cluster at KIT: http://www.3dmattermadetoorder.kit.edu/. The Cluster of Excellence is a collaboration of Karlsruhe Institute of Technology (KIT) and Heidelberg University (Uni HD) pursues an interdisciplinary approach through conjunction of natural and engineering sciences. 3DMM2O establishes scalable digital 3D Additive Manufacturing transcending from the molecular to the macroscopic scale. The goal is the ultimate digitalization of 3D manufacturing and material processing. This approach converts digital information into functional materials, devices and systems “made to order.” 3DMM2O creates a powerful technology push and pull by treating molecular materials, technologies and applications. You will work on one the development and application of multiscale materials design methods with applications in organic materials or metal-organic frameworks in collaboration with experimental groups. Work will focus on the growth/printing of nanostructured materials and their function (http://www.int.kit.edu/wenzel.php) .

Candidates should have expertise in computational theoretical physics or chemistry, or related areas and will work on topics related to the structure and function of nanoscale printable materials. We expect the ability and desire to work in a heterogeneous interdisciplinary environment, strong research skills, and a history of innovation and accomplishment documented by a strong academic record. Prior involvement in the workflow engineering, the development of complex computational methods on HPC architectures and appropriate skills in software engineering using state-of-the-art object-oriented languages is required. Successful candidates should be able to demonstrate strong programming skills in high-level languages, such as python or C++.

References

1. Sedghamiz, E.; Liu, M.; Wenzel, W. Challenges and Limits of Mechanical Stability in 3D Direct Laser Writing. Nature Research 2021. https://doi.org/doi.org/10.21203/rs.3.rs-151096/v1.
2. Nefedov, A.; Haldar, R.; Xu, Z.; Kuhner, H.; Hofmann, D.; Goll, D.; Sapotta, B.; Hecht, S.; Krstic, M.; Rockstuhl, C.; Wenzel, W.; Brase, S.; Tegeder, P.; Zojer, E.; Woll, C. Avoiding the Center-Symmetry Trap: Programmed Assembly of Dipolar Precursors into Porous, Crystalline Molecular Thin Films. ADVANCED MATERIALS 2021, 33 (35). https://doi.org/10.1002/adma.202103287.
3. Konrad, M.; Wenzel, W. CONI-Net: Machine Learning of Separable Intermolecular Force Fields. J. Chem. Theory Comput. 2021. https://doi.org/10.1021/acs.jctc.1c00328.
4. Kraft, O.; Wenzel, W.; Wöll, C. Materials Research in the Information Age. Advanced Materials 2019, 31 (26), 1902591. https://doi.org/10.1002/adma.201902591.
5. Garg, S.; Schwartz, H.; Kozlowska, M.; Kanj, A. B.; Müller, K.; Wenzel, W.; Ruschewitz, U.; Heinke, L. Conductance Photoswitching of Metal–Organic Frameworks with Embedded Spiropyran. Angewandte Chemie International Edition 2019, 58 (4), 1193–1197. https://doi.org/10.1002/anie.201811458.
6. Fediai, A.; Friederich, P.; Symalla, F.; Wenzel, W. Disorder Compensation Controls Doping Efficiency in Organic Semiconductors. Nature Communications 2019, 10 (1).
7. Baby, T. T.; Rommel, M.; von Seggern, F.; Friederich, P.; Reitz, C.; Dehm, S.; Kübel, C.; Wenzel, W.; Hahn, H.; Dasgupta, S. Sub-50 Nm Channel Vertical Field-Effect Transistors Using Conventional Ink-Jet Printing. Adv. Mater. 2017, 29 https://doi.org/10.1002/adma.201603858.
8. Friederich, P.; Gómez, V.; Sprau, C.; Meded, V.; Strunk, T.; Jenne, M.; Magri, A.; Symalla, F.; Colsmann, A.; Ruben, M.; Wenzel, W. Rational in Silico Design of an Organic Semiconductor with Improved Electron Mobility. Advanced Materials 2017, 29 (43).
9. Friederich, P.; Meded, V.; Poschlad, A.; Neumann, T.; Rodin, V.; Stehr, V.; Symalla, F.; Danilov, D.; Lüdemann, G.; Fink, R. F.; Kondov, I.; Wrochem, F. von; Wenzel, W. Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors. Advanced Functional Materials 2016, 26 (31).
10. Gutrath, B. S.; Oppel, I. M.; Presly, O.; Beljakov, I.; Meded, V.; Wenzel, W.; Simon, U. Au14(PPh3)8(NO3)4 : An Example of a New Class of Au(NO3)-Ligated Superatom Complexes. Angewandte Chemie-International Edition 2013, 52 (12), 3529–3532. https://doi.org/10.1002/anie.201208681.

Computational Materials Design

Karlsruhe Institute of Technology Institue of Nanotechnology

About the Project

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Computational Materials Design

Karlsruhe Institute of Technology Institue of Nanotechnology

About the Project

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References

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