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Theoretical and Computational Chemistry

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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
Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"
Posted on 2024-03-28

All datasets

Sample simulation files underlying the publication: "Finite-size effects of the excess entropy computed from integrating the radial distribution function"
Posted on 2025-03-18
Sample simulation files underlying the publication: "Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model"
Posted on 2025-03-20
Sample simulation files underlying the publication: "Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"
Posted on 2025-03-20
Data underlying the publication: Phosphorylation-induced structural dynamics of SARS-CoV-2 nucleocapsid protein
Posted on 2024-11-08
Data underlying the publication: Phosphorylation changes SARS-CoV-2 nucleocapsid protein's structural dynamics and its interaction with RNA
Posted on 2025-03-28
Data underlying the publication: On the Oxidation State of Single-Atom Re/TiO2 Hydrogenation Catalysts: A Computational Study
Posted on 2024-09-17
Supporting data: Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?
Posted on 2024-08-06
Data underlying the article: Numerical Model to Simulate Electrochemical Charging of Nanocrystal Films
Posted on 2023-09-19
Data underlying the article: A Water-free In Situ HF Treatment of InP Quantum Dots
Posted on 2023-10-10
Supporting data: Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?
Posted on 2024-07-25
Data set for "Vapor sorption in binary polymer brushes: the effect of the polymer-polymer interface"
Posted on 2024-09-25
Data set for "Vapor sorption in binary polymer brushes: the effect of the polymer-polymer interface"
Posted on 2024-09-25
Data underlying the publication: Blocking mechanisms in area-selective ALD by small molecule inhibitors of different sizes: Steric shielding versus chemical passivation
Posted on 2024-05-02
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
Data Underlying the Publication: Homogeneous Catalysis in Plastic Waste Upcycling: A DFT Study on the Role of Imperfections in Polymer Chains
Posted on 2023-09-29
Data underlying the publication: Packing of inhibitor molecules during area-selective atomic layer deposition studied using random sequential adsorption simulations
Posted on 2023-08-07
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
Data underlying the publication: Effects of the Structure and Temperature on the Nature of Excitons in the Mo₀.₆W₀.₄S₂ Alloy
Posted on 2023-03-29
Data underlying the publication: Computational Investigation of Precursor Blocking during Area-Selective Atomic Layer Deposition Using Aniline as a Small-Molecule Inhibitor
Posted on 2023-08-07
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: Blocking mechanisms in area-selective ALD by small molecule inhibitors of different sizes: Steric shielding versus chemical passivation
Posted on 2024-05-02
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 underlying the publication: Revealing catalyst-substrate interactions in Rh-catalyzed hydrogenation with methyl 2-acetamido-acrylate and bidentate phosphine ligands
Posted on 2024-02-20
Data underlying the publication: Probing Machine Learning Models Based on High-Throughput Experimentation Data for the Discovery of Asymmetric Hydrogenation Catalysts
Posted on 2024-07-18
Data underlying the publication: Revealing catalyst-substrate interactions in Rh-catalyzed hydrogenation with methyl 2-acetamido-acrylate and bidentate phosphine ligands
Posted on 2024-03-08
Monte Carlo Simulation Code to Perform Simulations in the combined Reaction and Gibbs Ensemble
Posted on 2023-11-22
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 underlying the publication: Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: a Case Study of Rh-Catalyzed Acrylate Hydrogenation
Posted on 2024-04-16
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
Videos: terminal settling experiments in water: path instabilities
Posted on 2020-06-25
Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface
Posted on 2022-03-03
Data underlying the research of: Combining Metal-Metal Cooperativity, Metal-Ligand Cooperativity and Chemical Non-Innocence in Diiron Carbonyl Complexes
Posted on 2021-09-30
Data for "Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study"
Posted on 2022-10-27
Data underlying the research of: A Well-Defined Anionic Dicopper(I) Monohydride Complex that Reacts like a Cluster
Posted on 2022-02-11
Raw data for "Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation"
Posted on 2022-03-22
Data for "Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions"
Posted on 2021-08-12
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
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
Posted on 2021-10-26
Data for "Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study"
Posted on 2022-10-27
Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors - Protocol Files
Posted on 2022-04-20
Papyrus - A large scale curated dataset aimed at bioactivity predictions
Posted on 2021-10-29
Mixed MAPbI_(3-x)Br_x database for force field training
Posted on 2023-01-16
Papyrus - A large scale curated dataset aimed at bioactivity predictions
Posted on 2022-04-04
Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors - Protocol Files
Posted on 2022-09-12
Papyrus - A large scale curated dataset aimed at bioactivity predictions
Posted on 2021-11-01
Data underlying the article: A geometrical method for quantifying endmembers' fractions in three‐component groundwater mixing
Posted on 2021-10-20
Data underlying the article: A geometrical method for quantifying mixing fractions in three-component groundwater mixing: experimental evidence from Ferrarelle aquifers
Posted on 2021-03-16
Raw data for paper "Manganese-mediated C-C bond formation: alkoxycarbonylation of organoboranes"
Posted on 2021-02-24
Complete dataset for publication: Robust and Efficient Hydrogenation of Carbonyl Compounds Catalysed by Mixed Donor Mn(I) Pincer Complexes
Posted on 2021-05-12
Complete dataset for the publication "Composition- and Condition-Dependent Kinetics of Homogeneous Ester Hydrogenation by Mn-based Catalyst"
Posted on 2020-11-26
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
Data of Figures in the publication: Unfavorable Interactions Enhance Vapor Absorption in Mixed Polymer Brushes
Posted on 2022-10-20
Dataset underlying the research of: Fit parameters for liquid-solid fluidisation models applied in drinking water treatment processes
Posted on 2021-01-08
Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold
Posted on 2021-10-04
Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold
Posted on 2021-12-01
Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold
Posted on 2021-06-14
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
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"
Posted on 2022-04-08
Data set for "Vapor sorption in binary polymer brushes: the effect of thepolymer-polymer interface"
Posted on 2021-09-07
Data of Figures in the publication: Unfavorable Interactions Enhance Vapor Absorption in Mixed Polymer Brushes
Posted on 2021-09-07
Data underlying the research on CO2 electrocatalysis on Ag surfaces
Posted on 2020-08-14
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
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 research of: Unexpected Reactivity of a PONNOP ‘Expanded Pincer’ Ligand
Posted on 2020-03-18
Intermolecular contacts for 224 001 molecular crystals from Cambridge Structural Database
Posted on 2020-01-08
Supplementary data for the research on Polymer brush friction in cylindrical geometries
Posted on 2019-09-05
Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands
Posted on 2016-04-20
Software from the book: Introduction to Molecular Simulation and Statistical Thermodynamics
Posted on 2016-03-02
Data accompanying the publication: 3D Nickel Electrodes for Hybrid Battery and Electrolysis Devices
Posted on 2024-11-08
Sample simulation files underlying the publication: "Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"
Posted on 2025-03-20
Dataset for Identify structures underlying out-of-equilibrium reaction networks with random graph analysis
Posted on 2025-01-08
Data underlying the publication: Dominance of dipole-quadrupole coupling in triplet exciton-polaron quenching in a phosphorescent OLED emission layer
Posted on 2025-03-03
Supporting data: Unraveling the Origin of the Repulsive Interaction between Hydrogen Adsorbates on Platinum Single-Crystal Electrodes
Posted on 2025-03-18
Data underlying the dissertation "Potential for light emission-Investigations into quantum dots as phosphors and in light-emitting electrochemical cells"
Posted on 2024-10-29
Data underlying the publication: Disorder-mediated ionic conductivity in irreducible solid electrolytes
Posted on 2024-09-30
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
All-atom Molecular Dynamics Simulations Showing the Dynamics of Small Organic Molecules in Water-Solvated Polyelectrolyte Brush Layers: Simulation Data
Posted on 2024-09-25
Data underlying the publication: Disorder-mediated ionic conductivity in irreducible solid electrolytes
Posted on 2024-09-20
Sample simulation files for "Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study"
Posted on 2024-08-08
Data underlying the publication: Guilty as Charged: The Role of Undercoordinated Indium in Electron-Charged Indium Phosphide Quantum Dots
Posted on 2024-08-21
Sample simulation files for "Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations".
Posted on 2024-08-15
Data underlying the publication: Compositional flexibility in irreducible antifluorite electrolytes for next generation battery anodes
Posted on 2024-10-22
Data underlying the publication: Cooperative motion in crowded liquids: a computer simulation study
Posted on 2024-07-05
Data for "Long-Range and Coupled Rotor Dynamics in NO2-MIL-53(Al) by Classical Molecular Dynamics"
Posted on 2024-08-09