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.