Physical Chemistry (incl. Structural)

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Supplementary data for Physical properties of ionomeric alginate films
Posted on 2023-06-05
Supplementary data for PhD thesis "Biopolymer nanocomposites: lessons from structure-property relationships"
Posted on 2023-06-05
Supplementary data for Physical properties of ionomeric alginate films
Posted on 2023-06-05
Datasets of dissertation Anne Benneker
Posted on 2017-12-18
Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"
Posted on 2024-03-28
Data for "Predicting and Probing the Local Temperature Rise Around Plasmonic Core–Shell Nanoparticles to Study Thermally Activated Processes"
Posted on 2024-05-31
Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"
Posted on 2024-03-28
Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"
Posted on 2024-03-28
Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"
Posted on 2024-03-28
Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"
Posted on 2024-03-28
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2021-04-07
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2021-02-25
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2021-02-25
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2020-10-17
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2021-02-17
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2018-03-29
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2021-02-11
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2021-02-17
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2021-02-26
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2020-10-17
EVERLASTING: Electric Vehicle Enhanced Range, Lifetime And Safety Through INGenious battery management.
Posted on 2021-03-22
PhD data
Posted on 2023-05-04

All datasets

Data underlying the publication: Role of the Coreactant on the Dual-Source Behavior of Lithium Hexamethyldisilazide for ALD Li-Containing Films
Posted on 2024-11-07
Data accompanying the publication: 3D Nickel Electrodes for Hybrid Battery and Electrolysis Devices
Posted on 2024-11-08
Data underlying the publication: Phosphorylation-induced structural dynamics of SARS-CoV-2 nucleocapsid protein
Posted on 2024-11-08
Data and code related to the manuscript "Morphological analysis of polydisperse nanoplatelets using SAXS"
Posted on 2024-03-18
Dataset for "Deposition and Corrosion Performance of Phosphate-Polylactic Acid Composite Coatings on WE43 Magnesium Alloy"
Posted on 2024-01-31
Data underlying the article: Numerical Model to Simulate Electrochemical Charging of Nanocrystal Films
Posted on 2023-09-19
Dataset for "Multisine impedimetric monitoring with an in-depth distribution of relaxation times analysis of WE43 and AZ31 magnesium alloys corrosion"
Posted on 2024-02-02
Experimental dataset for "Crystal-facet-dependent surface transformation dictates the oxygen evolution reaction activity in lanthanum nickelate"
Posted on 2023-12-11
Data underlying the publication: Non-invasive current collectors for improved current-density distribution during CO2 electrolysis on super-hydrophobic electrodes
Posted on 2024-03-28
Sample simulation files underlying the publication: Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property
Posted on 2023-08-24
Data underlying the article: A Water-free In Situ HF Treatment of InP Quantum Dots
Posted on 2023-10-10
Data and code related to the manuscript "Towards a predictive understanding of direct ink writing of graphene-based inks"
Posted on 2023-10-30
Data and code related to the manuscript "Direct ink writing using graphene nanoplatelet based inks"
Posted on 2023-09-06
Dataset of Biopolymers - Viscosity / Consistency Index vs Concentration
Posted on 2024-09-18
Data for Chapter 4: Fast charge separation driven by relaxation of hot excited state
Posted on 2023-07-05
Data for Chapter 3: Excited state dynamics of acceptor–donor–acceptor systems based on BODIPY
Posted on 2023-07-04
Sample files for "Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4–)"
Posted on 2023-09-22
Data and code related to the publication: Printed Stretchable Graphene Conductors for Wearable Technology
Posted on 2023-11-06
Data underlying the publication: Bacterial histone HBb from Bdellovibrio bacteriovorus compacts DNA by bending
Posted on 2023-11-07
Monte Carlo Simulation Code to Perform Simulations in the combined Reaction and Gibbs Ensemble
Posted on 2024-03-25
Complete dataset for the publication: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis
Posted on 2024-02-19
Experimental data for probing the local temperature rise around plasmonic core–shell nanoparticles
Posted on 2024-05-31
Data underlying the publication: Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement
Posted on 2024-03-28
Data underlying the publication: Bacterial histone HBb from Bdellovibrio bacteriovorus compacts DNA by bending
Posted on 2024-04-10
Data Underlying the Publication: Plasmon‐Mediated Organic Photoelectrochemistry Applied to Amination Reactions
Posted on 2024-07-10
Sample simulation files for "Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields"
Posted on 2024-04-25
Data for the publication: Eliminating redox-mediated electron transfer mechanisms on supported molecular catalysts enables CO2 conversion to ethanol
Posted on 2024-09-10
Mixed MAPbI_(3-x)Br_x database for force field training
Posted on 2023-09-21
Data and code related to the manuscript "Morphological analysis of polydisperse nanoplatelets using SAXS"
Posted on 2023-11-08
Data underlying the research of Kinetic and thermodynamic transition pathways of silica by machine learning: implication for meteorite impacts
Posted on 2024-03-08
Data about: Photogeneration, relaxation and many-body effects of excitons and charge carriers in MoS₂, WS₂, and the Mo₀.₆W₀.₄S₂ alloy, probed by transient optical absorption spectroscopy.
Posted on 2023-04-05
Monte Carlo Simulation Code to Perform Simulations in the combined Reaction and Gibbs Ensemble
Posted on 2023-11-22
Data underlying the research of Kinetic and thermodynamic transition pathways of silica by machine learning: implication for meteorite impacts
Posted on 2024-01-10
CsPbBr_3 database for force field training underlying the publication: Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3
Posted on 2023-12-15
Data related to the manuscript "Hot Fingers: Individually Addressable Graphene-Decorated Liquid Crystal Actuators"
Posted on 2024-05-17
Data underlying the publication: Compositional flexibility in irreducible antifluorite electrolytes for next generation battery anodes
Posted on 2024-10-22
Data underlying the PhD thesis: State-resolved studies of CO2 gas-surface reactions
Posted on 2024-11-29
Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis
Posted on 2024-02-19
Videos – CFD-DEM simulations: fluidisation of calcite-pellets in water
Posted on 2021-01-29
Data underlying the publication: Phytophthora pathogens exploit slicing action for host invasion
Posted on 2021-03-22
Dataset underlying the research of: a submerged cylindrical object in a liquid-solid fluidised bed - measuring local voidage and profile using a hydraulic weighing technique
Posted on 2021-03-12
Data underlying the publication: Phytophthora pathogens exploit slicing action for host invasion
Posted on 2021-03-17
Data from the paper An actin mechanostat ensures hyphal tip sharpness in Phytophthora infestans to facilitate host entry.
Posted on 2022-04-04
Previously unpublished water adsorption isotherm data related to the publication: Confined water cluster formation in water harvesting by metal organic frameworks: CAU-10-H versus CAU-10-CH₃
Posted on 2023-02-13
Dataset for Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation
Posted on 2022-04-29
Zeta potential data for platinum and gold electrodes and glass.
Posted on 2021-09-07
Data underlying the publication: Interfacial elasticity of colloid monolayers probed by high-frequency bubble dynamics in ultrasound
Posted on 2022-10-25
Experimental Data: Effluent pH correlates with electrochemical nitrogen recovery efficiency at pilot scale operation
Posted on 2022-11-17
Data underlying the publication: Switching in Nanoscale Molecular Junctions due to Contact Reconfiguration
Posted on 2022-10-26
Data for "Shape and Interaction Decoupling for Colloidal Pre-Assembly"
Posted on 2022-02-17
Mixed MAPbI_(3-x)Br_x database for force field training
Posted on 2023-01-16
Experimental data: characterization of organic micropollutants behavior during electrochemical ammonia recovery
Posted on 2023-03-17
Data underlying the publication "From Structure to Function: Understanding Synthetic Conditions in Relation to Magnetic Properties of Hybrid Pd/Fe-oxide Nanoparticles"
Posted on 2022-10-19
Data underlying the publication: Switching in Nanoscale Molecular Junctions due to Contact Reconfiguration
Posted on 2023-03-15
Experimental data ammonium recovery from digested blackwater using electrodialysis in combination with Donnan dialysis
Posted on 2021-02-20
Dataset for Switching Between Hydrogenation and Olefin Transposition Catalysis via Silencing NH Cooperativity in Mn(I) pincer complexes
Posted on 2022-08-23
Data underlying the dissertation: Complexity of Electron Transport in Nanoscale Molecular Junctions
Posted on 2023-02-24
Data underlying the dissertation: Complexity of Electron Transport in Nanoscale Molecular Junctions
Posted on 2023-03-15
Raw data for "Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation"
Posted on 2022-03-22
Sample simulation files for "A New Force Field for OH⁻ for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions"
Posted on 2023-02-01
Experimental data: direct air capture using electrochemically regenerated anion exchange resins
Posted on 2022-05-11
Dataset for the article: Mechanochemistry of Spiropyran Under Internal Stresses of a Glassy Polymer
Posted on 2023-01-25
Dataset for "Selective Dimerization of Ethene to 2-Butene on Zn²⁺-Modified ZSM-5 Zeolite"
Posted on 2022-04-13
Sample simulation files for "Interfacial Tensions, Solubilities, and Transport Properties of the H₂/H₂O/NaCl System: A Molecular Simulation Study"
Posted on 2023-03-08
Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors
Posted on 2020-10-13
Experimental data: characterization of organic micropollutants behavior during electrochemical ammonia recovery
Posted on 2021-06-16
Experimental Data: Effluent pH correlates with electrochemical nitrogen recovery efficiency at pilot scale operation
Posted on 2022-08-22
Experimental data ammonium recovery from digested blackwater using electrodialysis in combination with Donnan dialysis
Posted on 2021-02-19
Experimental data: direct air capture using electrochemically regenerated anion exchange resins
Posted on 2022-03-09
Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors
Posted on 2020-09-28
Videos - Up-flow filtration velocities for rapid sand filter grains 0.8-1.25 mm in water
Posted on 2021-01-29
Virtual Lab: Fluidisation Experiments
Posted on 2020-08-28
Videos - Up-flow filtration velocities for rapid sand filter grains 0.8-1.25 mm in water
Posted on 2021-01-29
Videos - Up-flow filtration velocities for rapid sand filter grains 0.8-1.25 mm in water
Posted on 2020-12-07
Dataset underlying the research of: new insights into the fluidisation characteristics of granular activated carbon for drinking water treatment applications
Posted on 2021-03-17
Complete dataset for publication: Tailoring the performance of ZnO for oxygen evolution by effective transition metal doping
Posted on 2021-06-03
ABC-Salt WP 3.2 Data underlying the publication: Hydrolysis of eutectic compositions in the ZnCl2:KCl:NaCl ternary system and effect of adding ZnO
Posted on 2020-11-30
Complete dataset for publication: Robust and Efficient Hydrogenation of Carbonyl Compounds Catalysed by Mixed Donor Mn(I) Pincer Complexes
Posted on 2021-05-12
ABC-Salt_WP 3.2_Data underlying the publication: Hydrolysis of eutectic compositions in the ZnCl2:KCl:NaCl ternary system and effect of adding ZnO.xlsx
Posted on 2020-11-30
Complete dataset for the publication "Composition- and Condition-Dependent Kinetics of Homogeneous Ester Hydrogenation by Mn-based Catalyst"
Posted on 2020-11-26
Data underlying the research on binding of archaeal histones HMfA and HMfB to DNA.
Posted on 2020-11-27
Dataset underlying the research of: Fit parameters for liquid-solid fluidisation models applied in drinking water treatment processes
Posted on 2021-01-08
Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis
Posted on 2020-10-01
Minimalistic MAPbX3 database for force field training
Posted on 2021-06-25
Complete dataset for publication: Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes
Posted on 2021-05-12
Manganese complex properties, data underlying the bachelor thesis: Computational reconnaissance of the catalytic properties of manganese non-pincer complexes
Posted on 2021-04-21
Data repository for manuscript "The Influence of Feedwater pH on Membrane Charge Ionization and Ion Rejection by Reverse Osmosis: An Experimental and Theoretical Study"
Posted on 2022-06-27
Dataset underlying the research of Reversible Self-discharge and Calendar Aging of 18650 Nickel-rich, Silicon-Graphite Lithium-ion Cells
Posted on 2019-04-11
Modeling and simulation of inhomogeneities in a 18650 nickel-rich, silicon-graphite lithium-ion cell during fast charging - Dataset
Posted on 2018-11-16
Data underlying the article: Heterogeneous Pd catalysts as emulsifiers in Pickering emulsions for integrated multistep synthesis in flow chemistry
Posted on 2019-10-14
Dataset underlying the research of Uncertainties in Entropy due to Temperature Path Dependent Voltage Hysteresis in Li-Ion Cells
Posted on 2019-11-19
Videos (high speed camera) - liquid-solid fluidisation experiments (calcite-pellets 1.4-1.7 mm in water)
Posted on 2020-06-26
Data underlying the PhD thesis: Steps in Gas-Surface reactions
Posted on 2020-03-13
Raw data for the paper: Biphasic biocatalysis using a CO2-switchable Pickering emulsion
Posted on 2019-11-28
Dataset underlying the research of Cell-to-Cell Variation of Calendar Aging and ReversibleSelf-discharge in 18650 Nickel-rich, Silicon-GraphiteLithium-ion Cells
Posted on 2019-11-19
Data from Figures in the paper: Method for the Detailed Characterization of Cosputtered Inorganic Luminescent Material Libraries
Posted on 2020-05-12
Dataset underlying the research of Online Aging Determination in Lithium-ion Battery Module with Forced Temperature Gradient
Posted on 2019-11-19
Intermolecular contacts for 224 001 molecular crystals from Cambridge Structural Database
Posted on 2020-01-08
Enhanced ion transport using geometrically structured charge selective interfaces
Posted on 2018-07-12
LFP + NCM grain reflection metadata
Posted on 2018-05-31