
![]() |
PyCDT: A Python Toolkit for Modeling Point Defects in Semiconductors and Insulators Danny Broberg, Bharat Medasani, Nils E. R. Zimmermann, Andrew Canning, Maciej Haranczyk, Mark Asta, and Geoffroy Hautier Comput. Phys. Commun., in press, 2018. Open access (gold). Preprint. |
![]() |
Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models Nils E. R. Zimmermann, Daniel C. Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk, and Kristin A. Persson J. Phys. Chem. Lett, 9, 628-634, 2018. Open access (gold). Preprint. |
![]() |
Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization Nils E. R. Zimmermann, Matthew K. Horton, Anubhav Jain, and Maciej Haranczyk Front. Mater., 4, 34, 2017. Open access (gold). |
![]() |
History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective Nils E. R. Zimmermann and Maciej Haranczyk Cryst. Growth Des., 16, 3043-3048, 2016. Video. Open access (gold). |
![]() |
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates Nils E. R. Zimmermann, Bart Vorselaars, David Quigley, and Baron Peters J. Am. Chem. Soc. 137, 13352-13361, 2015. Video. Open access (gold). |
![]() |
Transport in Nanoporous Materials Including MOFs: The Applicability of Fick’s Laws Tobias Titze, Alexander Lauerer, Lars Heinke, Christian Chmelik, Nils E. R. Zimmermann, Frerich J. Keil, Douglas M. Ruthven, and Jörg Kärger Angew. Chem. Int. Ed. 54, 14580-14583, 2015. Open access (green). Publisher's link. German version: Transport in nanoporösen Materialien, einschließlich MOFs: über die Anwendbarkeit der Fickschen Gesetze, Angew. Chem. 127, 14788-14792, 2015. Publisher's link. |
![]() |
Transport at Gas–Zeolite Interfaces Probed by Molecular Simulations Nils E. R. Zimmermann Dissertation, Hamburg University of Technology, 2013. Open access (gold). Cover artwork by Ronny Lischinsky. |
![]() |
Transport into Nanosheets: Diffusion Equations Put to Test Nils E. R. Zimmermann, Timm J. Zabel, and Frerich J. Keil J. Phys. Chem. C 117, 7384-7390, 2013. Video. Open access (green). Publisher's link. |
![]() |
Predicting Local Transport Coefficients at Solid-Gas Interfaces Nils E. R. Zimmermann, Berend Smit, and Frerich J. Keil J. Phys. Chem. C 116, 18878-18883, 2012. Video. Open access (green). Publisher's link. |
![]() |
Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures Nils E. R. Zimmermann, Sayee P. Balaji, and Frerich J. Keil J. Phys. Chem. C 116, 3677-3683, 2012. Video. Open access (green). Publisher's link. |
![]() |
Adsorption and diffusion in zeolites: The pitfall of isotypic crystal structures Nils E. R. Zimmermann, Maciej Haranczyk, Manju Sharma, Bei Liu, Berend Smit, and Frerich J. Keil Mol. Simul. 37, 986-989, 2011. Open access (green). Publisher's link. |
![]() |
Addition/Correction: In-Depth Study of the Influence of Host-Framework Flexibility on the Diffusion
of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems Nils E. R. Zimmermann, Sven Jakobtorweihen, Edith Beerdsen, Berend Smit, and Frerich J. Keil J. Phys. Chem. C 114, 15546-15546, 2010. Open access (green). Publisher's link. |
![]() |
On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals Nils E. R. Zimmermann, Berend Smit, and Frerich J. Keil J. Phys. Chem. C 114, 300-310, 2010. Open access (green). Publisher's link. |
![]() |
Path Sampling Calculation of Methane Diffusivity
in Natural Gas Hydrates from a Water-Vacancy Assisted Mechanism Baron Peters, Nils E. R. Zimmermann, Gregg T. Beckham, Jefferson W. Tester, and Bernhardt L. Trout J. Am. Chem. Soc. 130, 17342-17350, 2008. Video. Publisher's link. |
![]() |
In-Depth Study of the Influence of Host-Framework Flexibility on the Diffusion
of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems Nils E. R. Zimmermann, Sven Jakobtorweihen, Edith Beerdsen, Berend Smit, and Frerich J. Keil J. Phys. Chem. C 111, 17370-17381, 2007. Open access (green). Publisher's link. |
![]() |
Tag cloud generated with Andreas Mueller's word_cloud python tool using the abstracts of all my research papers as input. |