NERZ word cloud
Tag cloud generated with Andreas Mueller's word_cloud python tool using the abstracts of all my research papers as input.
NERZ overall publication statistics

(22)
#structureanalysis #localenvironment #neighborfinding #atomicsite
#materialsscience #coordinationchemistry #inorganicmaterials #Voronoidecomposition #CrystalNN #Einsteincrystal #python #pymatgen #matminer #opensource #ICSD #NERSC
Testing different neighbor finding methods

Hillary Pan, Alex Ganose, Matthew Horton, Muratahan Aykol, Kristin Persson, Nils E. R. Zimmermann, Anubhav Jain

submitted, 2020

Preprint

Citations: 0.0 (#20)

(21)
#coordinationdescriptor #structureprototype #structurecomparison #inorganicmaterials
#materialsscience #structureanalysis #atomicsite #neighborfinding #Voronoidecomposition #CrystalNN #patternmatching #fingerprint #MonteCarlo #optimization #Einsteincrystal #similarityassessment #algorithm #python #pymatgen #matminer #opensource #materialsdatabase #MaterialsProject #NERSC #goldopenaccess
Think global, act local! From local patterns over fingerprints to crystal structure similarity.

Nils E. R. Zimmermann and Anubhav Jain

RSC Adv., 10, 6063-6081, 2020

Paper (open access gold)
Preprint

Data

Specific citation rate: 0.44/month/author (#1)
Citation rate: 0.2/week (#7)
Citations: 9 (#9)

(20)
#nanoporousmaterials #screening #catalysis #tetrahedrality
#materialsscience #dataanalysis #inorganicmaterials #crystalstructure #hypotheticalstructure #filterfunnel #descriptor #latticeenergy #localinteratomicdistance #TTTangle #tetrahedrality #porosity #channeldimension #IZAdatabase #Deemdatabase #Treacydatabase #GULP #SLCforcefield #pymatgen #zeoTsites #Zeo++ #NERSC
Zeolite filter funnel using energy, atom site and zeolite structure descriptors.

Jose L. Salcedo Perez, Maciej Haranczyk, and Nils E. R. Zimmermann

Z. Kristallogr., 234, 437-450, 2019

Paper (publisher link)
Paper (open access green)
Preprint

Invited as part of Special Issue on "Modelling Crystalline Microporous Materials"

Specific citation rate: 0.18/month/author (#7)
Citation rate: 0.13/week (#9)
Citations: 8 (#15)

(19)
#fastcomputationaldiscovery #publiceducation #opendata #opensource #visualization
#materialsscience #theory #computation #webinterface #materialsdatabase #ICSD #inorganicmaterials #crystalstructure #electronicstructure #densityfunctionaltheory #elastictensor #phasediagram #filterfunnel #VASP #pymatgen #matminer #Python #MongoDB #Jupyter #NERSC
Materials landing page of BaTiO3.

Anubhav Jain, Joseph Montoya, Shyam Dwaraknath, Nils E. R. Zimmermann, John Dagdelen, Matthew Horton, Patrick Huck, Donny Winston, Shreyas Cholia, Shyue Ping Ong, and Kristin Persson

Handbook of Materials Modeling. Volume 1 Methods: Theory and Modeling, (Eds: W. Andreoni, S. Yip), Springer, 2018

Paper (publisher link)
Paper (open access green)

Specific citation rate: 0.02/month/author (#17)
Citation rate: 0.06/week (#16)
Citations: 8 (#18)

(18)
#crystallization #classicalnucleationtheory #drivingforce #nucleussize
#physicalchemistry #rareevent #soluteprecipitation #ionicmaterials #sodiumchloride #water #electrolyte #nucleationrate #chemicalpotential #moleculardynamics #uncertaintyanalysis #clusteringcriteria #localstructureorderparameter #LAMMPS #goldopenaccess #opendata
Nucleation rate vs inverse chemical potential driving force goes up as the clustering criterion gets more stringent.

Nils E. R. Zimmermann, Bart Vorselaars, Jorge R. Espinosa, David Quigley, William R. Smith, Eduardo Sanz, Carlos Vega, and Baron Peters

J. Chem. Phys., 148, 222838, 2018

Paper (open access gold)

Data

Invited as part of Special Topic on Ions in Water

Specific citation rate: 0.13/month/author (#9)
Citation rate: 0.24/week (#4)
Citations: 26 (#12)

(17)
#materialsinformatics #machinelearning #visualization #Python
#materialsscience #datascience #statisticallearning #predictivemodels #materialsdatabase #MaterialsProject #Citrination #MaterialsDataFacility #MaterialsPlatformforDataScience #MongoDB #datapipeline #dataretrieval #featureextraction #descriptor #Jupyter #pandas #scikit-learn #Keras
matminer: data retrival, feature extraction, visualization, and machine learning.

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, and Anubhav Jain

Comput. Mater. Sci., 152, 60-69, 2018

Paper (publisher link)
Paper (open access green)

Specific citation rate: 0.36/month/author (#3)
Citation rate: 1.33/week (#1)
Citations: 134 (#2)

(16)
PyCDT: Python Charged Defect Toolkit.

Danny Broberg, Bharat Medasani, Nils E. R. Zimmermann, Andrew Canning, Maciej Haranczyk, Mark Asta, and Geoffroy Hautier

Comput. Phys. Commun., 226, 165-179, 2018

Paper (open access gold)
Preprint

Specific citation rate: 0.27/month/author (#4)
Citation rate: 0.49/week (#2)
Citations: 65 (#4)

(15)
#batterymaterials #ionconduction #transportbarrier #fastcomputationaldiscovery #potentialofelectrostaticsfiniteionsizemodel
#materialsscience #reactionfieldtheory #computationalresearch #datascience #rareevent #intercalation #ioninsertion #hostmaterial #guesttransport #ionmobility #activationbarrier #magnesium #transitionmetaloxide #quantummechanics #densityfunctionaltheory #nudgedelasticband #minimumenergypath #electrostaticpotential #Hartreepotential #ionmodel #sphere #shell #PfEFIS #algorithm #optimization #benchmarking #VASP #PerdewBurkeErnzernhof #NERSC
NEB diffusion barriers linearly correlate with PfEFIS estimates while PfEFIS is approximately 10,000 times faster.

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

Paper (open access gold)
Preprint

Specific citation rate: 0.06/month/author (#16)
Citation rate: 0.1/week (#11)
Citations: 10 (#17)

(14)
Relative frequency of tetrahedral, octahedral, bcc-like, and closed packed sites per element in the periodic table for all Materials Project materials.

Nils E. R. Zimmermann, Matthew K. Horton, Anubhav Jain, and Maciej Haranczyk

Front. Mater., 4, 34, 2017

Paper (open access gold)

Specific citation rate: 0.27/month/author (#5)
Citation rate: 0.24/week (#5)
Citations: 34 (#10)

(13)
Average tetrahedrality of Si atoms in all existing zeolite structures vs discovery year of the zeolites indicates a historical valley of death since the new millenium.

Nils E. R. Zimmermann and Maciej Haranczyk

Cryst. Growth Des., 16, 3043-3048, 2016


Paper (open access gold)

Video

Specific citation rate: 0.27/month/author (#6)
Citation rate: 0.13/week (#10)
Citations: 25 (#14)

(12)
Mean squared nucleus size change vs scaled time axis reveals that NaCl attachment is desolvation limited, not diffusion limited.

Nils E. R. Zimmermann, Bart Vorselaars, David Quigley, and Baron Peters

J. Am. Chem. Soc., 137, 13352-13361, 2015


Paper (open access gold)

Video

Specific citation rate: 0.42/month/author (#2)
Citation rate: 0.39/week (#3)
Citations: 91 (#3)

(11)
#diffusion #metalorganicframework #nanoporousglass #PFGNMR #IFM #IRM
#physicalchemistry #experiment #theory #guest-hostsystem #cyclohexane #hierarchicalpores #pyroninB #MOF-5 #zeolite #transportdiffusion #selfdiffusion #diffusioncoefficient #thermodynamiccorrectionfactor
Fick's laws are applicable to transport of guest molecules into nanoporous materials such as metal-organic frameworks (MOFs).

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

Paper (publisher link)
Paper (open access green)

Specific citation rate: 0.11/month/author (#10)
Citation rate: 0.22/week (#6)
Citations: 53 (#6)

(10)
#Diffusion #metallorganischeGerüstverbindung #nanoporösesGlas #PFGNMR #IFM #IRM
#PhysikalischeChemie #Experiment #Theorie #Gast-Wirts-System #Zyklohexan #hierarschischePore #PyroninB #MOF-5 #Zeolith #Transportdiffusion #Selbstdiffusion #Diffusionskoeffizient #thermodynamischerKorrekturfaktor
Die Fick'schen Diffusionsgesetze sind anwendbar auf den Transport von Gastmolekuelen in nanoporoese Materialien wie zum Beispiel metall-organische Geruestverbindungen (MOFs).

Tobias Titze, Alexander Lauerer, Lars Heinke, Christian Chmelik, Nils E. R. Zimmermann, Frerich J. Keil, Douglas M. Ruthven, and Jörg Kärger

Angew. Chem., 127, 14788-14792, 2015

Paper (publisher link)

Specific citation rate: 0.01/month/author (#19)
Citation rate: 0.02/week (#19)
Citations: 5 (#19)

(9)
Artistic representation of my PhD thesis by Ronny Lischinski.

Nils E. R. Zimmermann

Dissertation, Hamburg University of Technology, 2013

Paper (open access gold)

Cover artwork by Ronny Lischinsky

Citations: 5 (#21)

(8)
#zeolite #guestdiffusion #Fickslaws #memoryeffect
#physicalchemistry #simulation #randomwalktheory #kineticjumpcorrelation #predictivedesign #porousmaterials #cagetypepore #smoothchannel #surfacebarrier #solidgasinterface #methane #AFI #LTA #moleculardynamics #nonequilibriumMD #diffusioncoefficient #surfacepermeability #uptakecurve #sizelimitation #MolSimOMatic
In cage-type zeolites, the guest molecule diffusivity does not depend on the pore length, as expected. However, the situation can change as soon as we consider smooth channels.

Nils E. R. Zimmermann, Timm J. Zabel, and Frerich J. Keil

J. Phys. Chem. C, 117, 7384-7390, 2013


Paper (publisher link)
Paper (open access green)

Video

Specific citation rate: 0.1/month/author (#11)
Citation rate: 0.07/week (#13)
Citations: 27 (#13)

(7)
Molecules desorbing from a bulk zeolite region by diffusion have to finally cross two interfacial regions before they fully disappear in the gas phase.

Nils E. R. Zimmermann, Berend Smit, and Frerich J. Keil

J. Phys. Chem. C, 116, 18878-18883, 2012


Paper (publisher link)
Paper (open access green)

Video

Specific citation rate: 0.1/month/author (#12)
Citation rate: 0.07/week (#14)
Citations: 26 (#11)

(6)
Snapshot of n-butane molecules in a zeolite, the gas phase, and in the interfacial region in between the two bulk regions.

Nils E. R. Zimmermann, Sayee P. Balaji, and Frerich J. Keil

J. Phys. Chem. C, 116, 3677-3683, 2012


Paper (publisher link)
Paper (open access green)

Video

Specific citation rate: 0.1/month/author (#13)
Citation rate: 0.07/week (#15)
Citations: 31 (#8)

(5)
Self diffusivity of methane vs relative window enlargement in 4A and ITQ-29 (two LTA-type zeolites).

Nils E. R. Zimmermann, Maciej Haranczyk, Manju Sharma, Bei Liu, Berend Smit, and Frerich J. Keil

Mol. Simul., 37, 986-989, 2011

Paper (publisher link)
Paper (open access green)

Specific citation rate: 0.02/month/author (#18)
Citation rate: 0.03/week (#18)
Citations: 15 (#16)

(4)
Enhancement of TST diffusivity and dynamical correction factor for methane diffusivities using two different flexbile zeolite force fields.

Nils E. R. Zimmermann, Sven Jakobtorweihen, Edith Beerdsen, Berend Smit, and Frerich J. Keil

J. Phys. Chem. C, 114, 15546-15546, 2010

Paper (publisher link)
Paper (open access green)

Citations: 1 (#22)

(3)
2-dimensional free energy landscape of methane moving between gas phase and zeolite space.

Nils E. R. Zimmermann, Berend Smit, and Frerich J. Keil

J. Phys. Chem. C, 114, 300-310, 2010

Paper (publisher link)
Paper (open access green)

Specific citation rate: 0.09/month/author (#14)
Citation rate: 0.06/week (#17)
Citations: 34 (#7)

(2)
2-dimensional free energy landscape and transmission coefficient of a methane hop from a large cage to a large cage in a structure-I gas hydrate.

Baron Peters, Nils E. R. Zimmermann, Gregg T. Beckham, Jefferson W. Tester, and Bernhardt L. Trout

J. Am. Chem. Soc., 130, 17342-17350, 2008


Paper (publisher link)
Paper (open access green)

Video

Specific citation rate: 0.16/month/author (#8)
Citation rate: 0.18/week (#8)
Citations: 107 (#1)

(1)
Self-diffusion coefficient vs loading of methane in AFI for different host structure models (rigid and 2 flexibile models).

Nils E. R. Zimmermann, Sven Jakobtorweihen, Edith Beerdsen, Berend Smit, and Frerich J. Keil

J. Phys. Chem. C, 111, 17370-17381, 2007

Paper (publisher link)
Paper (open access green)

Specific citation rate: 0.08/month/author (#15)
Citation rate: 0.1/week (#12)
Citations: 63 (#5)