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DATASET

Sample simulation files for "Interfacial Tensions, Solubilities, and Transport Properties of the H₂/H₂O/NaCl System: A Molecular Simulation Study"

dataset posted on 2023-03-08 in 4TU.ResearchData

DATASET

Mixed MAPbI_(3-x)Br_x database for force field training

dataset posted on 2023-01-16 in 4TU.ResearchData

Menno Bokdam

DATASET

Data for "Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study"

dataset posted on 2022-10-27 in 4TU.ResearchData

DATASET

Data of Figures in the publication: Unfavorable Interactions Enhance Vapor Absorption in Mixed Polymer Brushes

dataset posted on 2022-10-20 in 4TU.ResearchData

DATASET

Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors - Protocol Files

dataset posted on 2022-09-12 in 4TU.ResearchData

DATASET

Data repository for manuscript "The Influence of Feedwater pH on Membrane Charge Ionization and Ion Rejection by Reverse Osmosis: An Experimental and Theoretical Study"

dataset posted on 2022-06-27 in 4TU.ResearchData

DATASET

Complete dataset for "Property-Activity Relations of Multifunctional Reactive Ensembles in Cation-Exchanged Zeolites: A Case Study of Methane Activation on Zn²⁺- Modified Zeolite BEA"

dataset posted on 2022-04-08 in 4TU.ResearchData

DATASET

Papyrus - A large scale curated dataset aimed at bioactivity predictions

dataset posted on 2022-04-04 in 4TU.ResearchData

DATASET

Raw data for "Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation"

dataset posted on 2022-03-22 in 4TU.ResearchData

DATASET

Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface

dataset posted on 2022-03-03 in 4TU.ResearchData

DATASET

Data underlying the research of: A Well-Defined Anionic Dicopper(I) Monohydride Complex that Reacts like a Cluster

dataset posted on 2022-02-11 in 4TU.ResearchData

Danny Broere

DATASET

Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

dataset posted on 2021-12-01 in 4TU.ResearchData

DATASET

Data underlying the article: Pan-cancer in silico analysis of somatic mutations in G-protein coupled receptors: The effect of evolutionary conservation and natural variance

dataset posted on 2021-10-26 in 4TU.ResearchData

DATASET

Data underlying the article: A geometrical method for quantifying endmembers' fractions in three‐component groundwater mixing

dataset posted on 2021-10-20 in 4TU.ResearchData

DATASET

Data underlying the research of: Combining Metal-Metal Cooperativity, Metal-Ligand Cooperativity and Chemical Non-Innocence in Diiron Carbonyl Complexes

dataset posted on 2021-09-30 in 4TU.ResearchData

DATASET

Data set for "Vapor sorption in binary polymer brushes: the effect of thepolymer-polymer interface"

dataset posted on 2021-09-07 in 4TU.ResearchData

DATASET

Data for "Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions"

dataset posted on 2021-08-12 in 4TU.ResearchData

DATASET

Complete dataset for publication: Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes

dataset posted on 2021-05-12 in 4TU.ResearchData

DATASET

Complete dataset for publication: Robust and Efficient Hydrogenation of Carbonyl Compounds Catalysed by Mixed Donor Mn(I) Pincer Complexes

dataset posted on 2021-05-12 in 4TU.ResearchData

DATASET

Manganese complex properties, data underlying the bachelor thesis: Computational reconnaissance of the catalytic properties of manganese non-pincer complexes

dataset posted on 2021-04-21 in 4TU.ResearchData

Aart Vos

DATASET

Raw data for paper "Manganese-mediated C-C bond formation: alkoxycarbonylation of organoboranes"

dataset posted on 2021-02-24 in 4TU.ResearchData

Videos – CFD-DEM simulations: fluidisation of calcite-pellets in water

dataset posted on 2021-01-29 in 4TU.ResearchData

Dataset underlying the research of: Fit parameters for liquid-solid fluidisation models applied in drinking water treatment processes

dataset posted on 2021-01-08 in 4TU.ResearchData

Onno Kramer

DATASET

Complete dataset for the publication "Composition- and Condition-Dependent Kinetics of Homogeneous Ester Hydrogenation by Mn-based Catalyst"

dataset posted on 2020-11-26 in 4TU.ResearchData

DATASET

Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors

dataset posted on 2020-10-13 in 4TU.ResearchData

DATASET

Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis

dataset posted on 2020-10-01 in 4TU.ResearchData

DATASET

Data underlying the research on CO2 electrocatalysis on Ag surfaces

dataset posted on 2020-08-14 in 4TU.ResearchData

DATASET

Videos (high speed camera) - liquid-solid fluidisation experiments (calcite-pellets 1.4-1.7 mm in water)

dataset posted on 2020-06-26 in 4TU.ResearchData

DATASET

Videos: terminal settling experiments in water: path instabilities

dataset posted on 2020-06-25 in 4TU.ResearchData

DATASET

Data underlying the research of: Unexpected Reactivity of a PONNOP ‘Expanded Pincer’ Ligand

dataset posted on 2020-03-18 in 4TU.ResearchData

DATASET

Intermolecular contacts for 224 001 molecular crystals from Cambridge Structural Database

dataset posted on 2020-01-08 in 4TU.ResearchData

DATASET

Supplementary data for the research on Polymer brush friction in cylindrical geometries

dataset posted on 2019-09-05 in 4TU.ResearchData

Karel van der Weg

DATASET

Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands

dataset posted on 2016-04-20 in 4TU.ResearchData

DATASET

Software from the book: Introduction to Molecular Simulation and Statistical Thermodynamics

dataset posted on 2016-03-02 in 4TU.ResearchData

Thijs Vlugt