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 Specific citation rates of NERZ papers Specific citations of NERZ papers Citations of NERZ papers

(23)
Predicting and Rationalizing the Soret Coefficient of Binary Lennard-Jones Mixtures in the Liquid State
#Thermodiffusion #NonEquilibriumMolecularDynamics #GreenKuboFormalism #TheorticalModels
#SoretCoefficient #MolecularSimulation #LennardJonesPotential
Schematic of non-equilibrium molecular dynamics highlighting two thermostat regions

Nils E. R. Zimmermann, Gabriela Guevara-Carrion, Jadran Vrabec, and Niels Hansen

Advanced Theory and Simulations, 5, 2200311, 2022

Paper (open access gold)
Preprint

Data

Specific citation rate: 0.08/month/author (#16)
Citation rate: 0.07/week (#16)
Citations: 11 (#20)

(22)
Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures
#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

Inorganic Chemistry, 60, 1590-1603, 2021

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

Specific citation rate: 0.25/month/author (#6)
Citation rate: 0.41/week (#5)
Citations: 92 (#8)

(21)
Local Structure Order Parameters and Site Fingerprints for Quantification of Coordination Environment and Crystal Structure Similarity
#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: 0.93/month/author (#1)
Citation rate: 0.43/week (#3)
Citations: 123 (#4)

(20)
High-Throughput Assessment of Hypothetical Zeolite Materials for Their Synthesizeability and Industrial Deployability
#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: 0.08/month/author (#17)
Citation rate: 0.05/week (#19)
Citations: 18 (#14)

(19)
The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools
#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: 0.1/month/author (#14)
Citation rate: 0.26/week (#6)
Citations: 91 (#12)

(18)
NaCl Nucleation from Brine in Seeded Simulations: Sources of Uncertainty in Rate Estimates
#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 (#8)
Citations: 82 (#9)

(17)
Matminer: An Open Source Toolkit for Materials Data Mining
#MaterialsInformatics #MachineLearning #Visualization #Python
#MaterialsScience #DataScience #StatisticalLearning #PredictiveModels #MaterialsDatabase #MaterialsProject #Citrination #MaterialsDataFacility #MaterialsPlatformForDataScience #MongoDB #DataPipeline #DataRetrieval #FeatureExtraction #Descriptor #Jupyter #Pandas #ScikitLearn #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: 0.75/month/author (#2)
Citation rate: 2.75/week (#1)
Citations: 899 (#1)

(16)
PyCDT: A Python Toolkit for Modeling Point Defects in Semiconductors and Insulators
#AbInitioCalculations #Visualization #Python
#MaterialsScience #StatisticalLearning #PredictiveModels #MaterialsDatabase #MaterialsProject #Citrination #MaterialsDataFacility #MaterialsPlatformForDataScience #MongoDB #DataPipeline #DataRetrieval #FeatureExtraction #Descriptor #Jupyter #Pandas #ScikitLearn #Keras
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: 0.35/month/author (#5)
Citation rate: 0.65/week (#2)
Citations: 220 (#2)

(15)
Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models
#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: 0.04/month/author (#19)
Citation rate: 0.06/week (#18)
Citations: 20 (#18)

(14)
Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization
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: 0.25/month/author (#7)
Citation rate: 0.23/week (#9)
Citations: 92 (#7)

(13)
History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective
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: 0.43/month/author (#4)
Citation rate: 0.2/week (#10)
Citations: 79 (#10)

(12)
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates
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: 0.47/month/author (#3)
Citation rate: 0.43/week (#4)
Citations: 206 (#3)

(11)
Transport in Nanoporous Materials Including MOFs: The Applicability of Fick’s Laws
#Diffusion #MetalOrganicFramework #NanoporousGlass #PFGNMR #IFM #IRM
#PhysicalChemistry #Experiment #Theory #GuestHostSystem #Cyclohexane #HierarchicalPores #PyroninB #MOF5 #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: 0.13/month/author (#10)
Citation rate: 0.26/week (#7)
Citations: 124 (#6)

(10)
Transport in nanoporösen Materialien, einschließlich MOFs: über die Anwendbarkeit der Fickschen Gesetze
#Diffusion #MetallorganischeGerüstverbindung #NanoporösesGlas #PFGNMR #IFM #IRM
#PhysikalischeChemie #Experiment #Theorie #GastWirtsSystem #Zyklohexan #HierarschischePore #PyroninB #MOF5 #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: 0.0/month/author (#21)
Citation rate: 0.01/week (#21)
Citations: 5 (#21)

(9)
Transport at Gas–Zeolite Interfaces Probed by Molecular Simulations
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 (#23)

(8)
Transport into Nanosheets: Diffusion Equations Put to Test
#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: 0.12/month/author (#11)
Citation rate: 0.09/week (#12)
Citations: 51 (#16)

(7)
Predicting Local Transport Coefficients at Solid-Gas Interfaces
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: 0.11/month/author (#13)
Citation rate: 0.08/week (#14)
Citations: 45 (#17)

(6)
Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures
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: 0.12/month/author (#12)
Citation rate: 0.08/week (#15)
Citations: 52 (#13)

(5)
Adsorption and Diffusion in Zeolites: The Pitfall of Isotypic Crystal Structures
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 (#20)
Citation rate: 0.03/week (#20)
Citations: 18 (#19)

(4)
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
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: 3 (#22)

(3)
On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals
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: 0.1/month/author (#15)
Citation rate: 0.07/week (#17)
Citations: 52 (#15)

(2)
Path Sampling Calculation of Methane Diffusivity in Natural Gas Hydrates from a Water-Vacancy Assisted Mechanism
#ClathrateHydrates #Hydrocarbons #GuestTransport #CrystalDefects
#SelfDiffusion #FreeEnergyCalculations #EquilibriumPathSampling #BOLAS #ReactiveFluxSimulations #CHARMM #KineticMonteCarlo
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: 0.19/week (#11)
Citations: 145 (#5)

(1)
In-Depth Study of the Influence of Host-Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems
#NanoporousMaterials #GuestTransport #LatticeVibration #BreathingWindow
#AFI #LTL #MTW #TransitionStateTheory #TransmissionCoefficient #MolecularDynamics #MolSimOMatic #Cota
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 (#18)
Citation rate: 0.09/week (#13)
Citations: 80 (#11)