Akademische Veröffentlichungen
Predicting and Rationalizing the Soret Coefficient of Binary Lennard-Jones Mixtures in the Liquid State
von: Nils E. R. Zimmermann, Gabriela Guevara-Carrion, Jadran Vrabec und Niels Hansen
in: Advanced Theory and Simulations, 5, 2200311, 2022
Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures
von: Hillary Pan, Alex Ganose, Matthew Horton, Muratahan Aykol, Kristin Persson, Nils E. R. Zimmermann und Anubhav Jain
in: Inorganic Chemistry, 60, 1590-1603, 2021
Local Structure Order Parameters and Site Fingerprints for Quantification of Coordination Environment and Crystal Structure Similarity
von: Nils E. R. Zimmermann und Anubhav Jain
in: RSC Advances, 10, 6063-6081, 2020
High-Throughput Assessment of Hypothetical Zeolite Materials for Their Synthesizeability and Industrial Deployability
von: Jose L. Salcedo Perez, Maciej Haranczyk und Nils E. R. Zimmermann
in: Zeitschrift für Kristallographie, 234, 437-450, 2019
The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools
von: Anubhav Jain, Joseph Montoya, Shyam Dwaraknath, Nils E. R. Zimmermann, John Dagdelen, Matthew Horton, Patrick Huck, Donny Winston, Shreyas Cholia, Shyue Ping Ong und Kristin Persson
in: Handbook of Materials Modeling. Volume 1 Methods: Theory and Modeling, (Herausgeber: W. Andreoni, S. Yip), Springer, 2018
NaCl Nucleation from Brine in Seeded Simulations: Sources of Uncertainty in Rate Estimates
von: Nils E. R. Zimmermann, Bart Vorselaars, Jorge R. Espinosa, David Quigley, William R. Smith, Eduardo Sanz, Carlos Vega und Baron Peters
in: Journal of Chemical Physics, 148, 222838, 2018
Matminer: An Open Source Toolkit for Materials Data Mining
von: Logan Ward, Alexander Dunn, Alireza Faghaninia, Nils E. R. Zimmermann, Saurabh Bajaj, Qi Wang, Joseph Montoya, Jiming Chen, Kyle Bystrom, Maxwell Dylla, Kyle Chard, Mark Asta, Kristin A. Persson, G. Jeffrey Snyder, Ian Foster und Anubhav Jain
in: Computational Materials Science, 152, 60-69, 2018
PyCDT: A Python Toolkit for Modeling Point Defects in Semiconductors and Insulators
von: Danny Broberg, Bharat Medasani, Nils E. R. Zimmermann, Andrew Canning, Maciej Haranczyk, Mark Asta und Geoffroy Hautier
in: Computer Physics Communications, 226, 165-179, 2018
Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models
von: Nils E. R. Zimmermann, Daniel C. Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk und Kristin A. Persson
in: The Journal of Physical Chemistry Letters, 9, 628-634, 2018
Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization
von: Nils E. R. Zimmermann, Matthew K. Horton, Anubhav Jain und Maciej Haranczyk
in: Frontiers in Materials, 4, 34, 2017
History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective
von: Nils E. R. Zimmermann und Maciej Haranczyk
in: Crystal Growth & Design, 16, 3043-3048, 2016
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates
von: Nils E. R. Zimmermann, Bart Vorselaars, David Quigley und Baron Peters
in: Journal of the American Chemical Society, 137, 13352-13361, 2015
Transport in Nanoporous Materials Including MOFs: The Applicability of Fick’s Laws
von: Tobias Titze, Alexander Lauerer, Lars Heinke, Christian Chmelik, Nils E. R. Zimmermann, Frerich J. Keil, Douglas M. Ruthven und Jörg Kärger
in: Angewandte Chemie, International Edition, 54, 14580-14583, 2015
Transport in nanoporösen Materialien, einschließlich MOFs: über die Anwendbarkeit der Fickschen Gesetze
von: Tobias Titze, Alexander Lauerer, Lars Heinke, Christian Chmelik, Nils E. R. Zimmermann, Frerich J. Keil, Douglas M. Ruthven und Jörg Kärger
in: Angewandte Chemie, 127, 14788-14792, 2015
Transport at Gas–Zeolite Interfaces Probed by Molecular Simulations
von: Nils E. R. Zimmermann
in: Dissertation, Technische Universität Hamburg-Harburg, 2013
Transport into Nanosheets: Diffusion Equations Put to Test
von: Nils E. R. Zimmermann, Timm J. Zabel und Frerich J. Keil
in: The Journal of Physical Chemistry C, 117, 7384-7390, 2013
Predicting Local Transport Coefficients at Solid-Gas Interfaces
von: Nils E. R. Zimmermann, Berend Smit und Frerich J. Keil
in: The Journal of Physical Chemistry C, 116, 18878-18883, 2012
Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures
von: Nils E. R. Zimmermann, Sayee P. Balaji und Frerich J. Keil
in: The Journal of Physical Chemistry C, 116, 3677-3683, 2012
Adsorption and Diffusion in Zeolites: The Pitfall of Isotypic Crystal Structures
von: Nils E. R. Zimmermann, Maciej Haranczyk, Manju Sharma, Bei Liu, Berend Smit und Frerich J. Keil
in: Molecular Simulation, 37, 986-989, 2011
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
von: Nils E. R. Zimmermann, Sven Jakobtorweihen, Edith Beerdsen, Berend Smit und Frerich J. Keil
in: The Journal of Physical Chemistry C, 114, 15546-15546, 2010
On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals
von: Nils E. R. Zimmermann, Berend Smit und Frerich J. Keil
in: The Journal of Physical Chemistry C, 114, 300-310, 2010
Path Sampling Calculation of Methane Diffusivity in Natural Gas Hydrates from a Water-Vacancy Assisted Mechanism
von: Baron Peters, Nils E. R. Zimmermann, Gregg T. Beckham, Jefferson W. Tester und Bernhardt L. Trout
in: Journal of the American Chemical Society, 130, 17342-17350, 2008
In-Depth Study of the Influence of Host-Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems
von: Nils E. R. Zimmermann, Sven Jakobtorweihen, Edith Beerdsen, Berend Smit und Frerich J. Keil
in: The Journal of Physical Chemistry C, 111, 17370-17381, 2007