Nils E. R. Zimmermann

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Data

Citations: 0 (#22)

(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

Inorganic Chemistry, 60, 1590-1603, 2021

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

Specific citation rate: 0.12/month/author (#8)
Citation rate: 0.2/week (#8)
Citations: 18 (#17)

(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

High-Throughput Assessment of Hypothetical Zeolite Materials for Their Synthesizeability and Industrial Deployability

Data

Specific citation rate: 0.69/month/author (#1)
Citation rate: 0.32/week (#4)
Citations: 42 (#5)

(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: 0.11/month/author (#13)
Citation rate: 0.08/week (#13)
Citations: 13 (#9)

(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

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

NaCl Nucleation from Brine in Seeded Simulations: Sources of Uncertainty in Rate Estimates

Specific citation rate: 0.06/month/author (#17)
Citation rate: 0.14/week (#11)
Citations: 28 (#16)

(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

Matminer: An Open Source Toolkit for Materials Data Mining

Data

Invited as part of Special Topic on Ions in Water

Specific citation rate: 0.12/month/author (#9)
Citation rate: 0.21/week (#7)
Citations: 50 (#10)

(17)

#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

PyCDT: A Python Toolkit for Modeling Point Defects in Semiconductors and Insulators

Specific citation rate: 0.49/month/author (#2)
Citation rate: 1.82/week (#1)
Citations: 346 (#1)

(16)

#AbInitioCalculations #Visualization #Python

#MaterialsScience #StatisticalLearning #PredictiveModels #MaterialsDatabase #MaterialsProject #Citrination #MaterialsDataFacility #MaterialsPlatformForDataScience #MongoDB #DataPipeline #DataRetrieval #FeatureExtraction #Descriptor #Jupyter #Pandas #ScikitLearn #Keras

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

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

Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models

Specific citation rate: 0.33/month/author (#4)
Citation rate: 0.6/week (#2)
Citations: 127 (#2)

(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

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

Specific citation rate: 0.05/month/author (#18)
Citation rate: 0.08/week (#14)
Citations: 16 (#18)

(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

History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective

Specific citation rate: 0.27/month/author (#6)
Citation rate: 0.25/week (#5)
Citations: 55 (#8)

(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

Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates

Specific citation rate: 0.33/month/author (#5)
Citation rate: 0.15/week (#10)
Citations: 41 (#13)

(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

Transport in Nanoporous Materials Including MOFs: The Applicability of Fick’s Laws

Specific citation rate: 0.42/month/author (#3)
Citation rate: 0.39/week (#3)
Citations: 137 (#3)

(11)

#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

Transport in nanoporösen Materialien, einschließlich MOFs: über die Anwendbarkeit der Fickschen Gesetze

Specific citation rate: 0.12/month/author (#10)
Citation rate: 0.25/week (#6)
Citations: 82 (#6)

(10)

#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: 0.01/month/author (#20)
Citation rate: 0.01/week (#20)
Citations: 5 (#20)

(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

Transport into Nanosheets: Diffusion Equations Put to Test

Cover artwork by Ronny Lischinsky

Citations: 5 (#23)

(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

Predicting Local Transport Coefficients at Solid-Gas Interfaces

Specific citation rate: 0.12/month/author (#11)
Citation rate: 0.08/week (#15)
Citations: 44 (#14)

(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

Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures

Specific citation rate: 0.11/month/author (#14)
Citation rate: 0.07/week (#17)
Citations: 40 (#15)

(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

Adsorption and Diffusion in Zeolites: The Pitfall of Isotypic Crystal Structures

Specific citation rate: 0.12/month/author (#12)
Citation rate: 0.08/week (#16)
Citations: 44 (#11)

(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

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

Specific citation rate: 0.02/month/author (#19)
Citation rate: 0.03/week (#19)
Citations: 18 (#19)

(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

On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals

Citations: 2 (#21)

(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

Path Sampling Calculation of Methane Diffusivity in Natural Gas Hydrates from a Water-Vacancy Assisted Mechanism

Specific citation rate: 0.09/month/author (#15)
Citation rate: 0.06/week (#18)
Citations: 46 (#12)

(2)

#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

In-Depth Study of the Influence of Host-Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems

Specific citation rate: 0.17/month/author (#7)
Citation rate: 0.19/week (#9)
Citations: 133 (#4)

(1)

#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