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Replication data for: "Interlayer Interactions as Design Tool for Large-Pore ...
ABSTRACT: Covalent organic frameworks (COFs) with a pore size beyond 5 nm are still rarely seen in this emerging field. Besides obvious complications like the elaborated... -
Publication data for: "Experimental and Theoretical Study on the Role of Mono...
This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all... -
Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis ...
In this dataset, all simulation data are listed. That includes all geometry optimizations and preceding CREST calculations for the first monomer along the mechanism described in... -
Replication data of Buchmeiser group for: "Stereoselective Ring Expansion Met...
Synthetic proofs in form of 1H, 13C, 19 F NMR spectra, as well as GPC traces for polymers, the presented MALDI-TOF spectrum, Data files for the crystal structure as well as data... -
Replication Data of Kästner group for: "Chirality Transfer of Stereogenic Bor...
In this dataset, all optimized geometries from the calculations are listed. The files are given in xyz-format. -
Replication data of Kästner group for: "Understanding the Underlying Field Ev...
In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. -
Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine F...
In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files... -
Replication data of Kästner group for: "How Solid Surfaces Control Stability ...
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and solid-state NMR calculations. The folders with the... -
Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido...
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is... -
Replication data of Kästner group for: "Tethering chiral Rh diene complexes i...
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore,... -
Data for: Performance of two complementary machine-learned potentials in mode...
Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the... -
Code and Data for: A Framework and Benchmark for Deep Batch Active Learning f...
This dataset contains code and data for the third arXiv version of our paper "A Framework and Benchmark for Deep Batch Active Learning for Regression". The code can be used to... -
Replication Data of Kästner group for: "Determination of Accessibility and Sp...
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the... -
Pre-trained and fine-tuned ANI models for: Transfer learning for chemically a...
Pre-trained and fine-tuned ANI models using the Gaussian Moments Neural Network (GM-NN) approach. Code for GM-NN implemented within the Tensorflow framework, including the... -
Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Co...
This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation. All data is presented in a... -
Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined mode...
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in... -
Code and Data for: A Framework and Benchmark for Deep Batch Active Learning f...
This dataset contains code and data for the second arXiv version of our paper "A Framework and Benchmark for Deep Batch Active Learning for Regression". The code can be used to... -
Code and Data for: A Framework and Benchmark for Deep Batch Active Learning f...
This dataset contains code and data for our paper "A Framework and Benchmark for Deep Batch Active Learning for Regression". The code can be used to reproduce the results, to... -
Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Catio...
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations including population analysis (Natural population... -
Supplementary material for 'Influence of Layer Slipping on Adsorption of Ligh...
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter...
