Theoretical and Computational Chemistry

Top datasets

Dataset
 
 
 
 
 
 
 
 
 

Latest datasets

Collections

All datasets

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
Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors - Protocol Files
Posted on 2022-04-20
Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors - Protocol Files
Posted on 2022-09-12
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
Software from the book: Introduction to Molecular Simulation and Statistical Thermodynamics
Posted on 2016-03-02
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
Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands
Posted on 2016-04-20
Data for "Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions"
Posted on 2021-08-12
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
Data underlying the article: A geometrical method for quantifying endmembers' fractions in three‐component groundwater mixing
Posted on 2021-10-20
Manganese complex properties, data underlying the bachelor thesis: Computational reconnaissance of the catalytic properties of manganese non-pincer complexes
Posted on 2021-04-21
Supplementary data for the research on Polymer brush friction in cylindrical geometries
Posted on 2019-09-05
Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface
Posted on 2022-03-03
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
Data for "Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study"
Posted on 2022-10-27
Raw data for "Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation"
Posted on 2022-03-22
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
Data for "Structure-Property Relationship of Piezoelectric Properties in Zeolitic Imidazolate Frameworks: A Computational Study"
Posted on 2022-10-27
Data of Figures in the publication: Unfavorable Interactions Enhance Vapor Absorption in Mixed Polymer Brushes
Posted on 2022-10-20
Data of Figures in the publication: Unfavorable Interactions Enhance Vapor Absorption in Mixed Polymer Brushes
Posted on 2021-09-07
Papyrus - A large scale curated dataset aimed at bioactivity predictions
Posted on 2021-10-29
Papyrus - A large scale curated dataset aimed at bioactivity predictions
Posted on 2022-04-04
Papyrus - A large scale curated dataset aimed at bioactivity predictions
Posted on 2021-11-01
Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors
Posted on 2020-10-13
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
Data set for "Vapor sorption in binary polymer brushes: the effect of thepolymer-polymer interface"
Posted on 2021-09-07
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
Raw data for paper "Manganese-mediated C-C bond formation: alkoxycarbonylation of organoboranes"
Posted on 2021-02-24
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: A Well-Defined Anionic Dicopper(I) Monohydride Complex that Reacts like a Cluster
Posted on 2022-02-11
Mixed MAPbI_(3-x)Br_x database for force field training
Posted on 2023-01-16
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 underlying the research on CO2 electrocatalysis on Ag surfaces
Posted on 2020-08-14
Mixed MAPbI_(3-x)Br_x database for force field training
Posted on 2023-09-21
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: 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
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: Fit parameters for liquid-solid fluidisation models applied in drinking water treatment processes
Posted on 2021-01-08
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: Packing of inhibitor molecules during area-selective atomic layer deposition studied using random sequential adsorption simulations
Posted on 2023-08-07
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 article: Numerical Model to Simulate Electrochemical Charging of Nanocrystal Films
Posted on 2023-09-19
Data for Chapter 3: Excited state dynamics of acceptor–donor–acceptor systems based on BODIPY
Posted on 2023-07-04
Data for Chapter 4: Fast charge separation driven by relaxation of hot excited state
Posted on 2023-07-05