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Replication data of C4 group for: "Interplay of Polarity and Confinement in A...
In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for... -
Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for...
Code and documentation for the improved Gaussian Moments Neural Network (GM-NN). An updated version can be found on GitLab Basic instructions for installing and running the... -
Replication data of Buchmeiser group for: Reaction Mechanism of Ring-Closing ...
DFT calculations were carried out to explore all relevant pathways for the ring-closing metathesis (RCM) reaction of a cationic molybdenum imido alkylidene N-heterocyclic... -
Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Sol...
All primary data files and processed data of the journal article. DFT calculations to the fragmentation of glucose cations to explain the peaks in the APT mass spectrum. Glucose... -
Publication data for: "Field evaporation and atom probe tomography of pure wa...
All primary data files and processed data of the journal article from Kästner group (DFT calculations). -
Publication data for: "Evaporation and Fragmentation of Organic Molecules in ...
All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per... -
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their ...
All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory. -
Publication data from the Simulation part for: "Charge Distribution in Cation...
All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory. Gaussian, 16 Revision B.01 -
Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing ...
All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory. -
Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing ...
All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory. -
Publication data from the Simulation part for: "Charge Distribution in Cation...
All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory. Gaussian, 16 Revision B.01 -
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their ...
All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory. -
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... -
Publication data for: "Evaporation and Fragmentation of Organic Molecules in ...
All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per... -
Publication data for: "Field evaporation and atom probe tomography of pure wa...
All primary data files and processed data of the journal article from Kästner group (DFT calculations). -
Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Sol...
All primary data files and processed data of the journal article. DFT calculations to the fragmentation of glucose cations to explain the peaks in the APT mass spectrum. Glucose... -
Replication data of Buchmeiser group for: Reaction Mechanism of Ring-Closing ...
DFT calculations were carried out to explore all relevant pathways for the ring-closing metathesis (RCM) reaction of a cationic molybdenum imido alkylidene N-heterocyclic... -
Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for...
Code and documentation for the improved Gaussian Moments Neural Network (GM-NN). An updated version can be found on GitLab Basic instructions for installing and running the... -
Replication data of C4 group for: "Interplay of Polarity and Confinement in A...
In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for... -
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...
