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Funding Information Agency: DFG Software Name: Python Subject: Chemistry

1 to 5 of 5 Results

Molecular simulation scripts for slit nanopores with tunable hydrophilicity Oct 11, 2023 - NMR insights into nanoconfined water using the surface exchange model Gravelle, Simon, 2023, "Molecular simulation scripts for slit nanopores with tunable hydrophilicity", https://doi.org/10.18419/darus-3732, DaRUS, V1 GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file.
Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations" Mar 13, 2023 - Holm group Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2023, "Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"", https://doi.org/10.18419/darus-3313, DaRUS, V1 Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two types of simulation scripts: all-atom simulation (GROMACS) and coarse-grained simulations (ESPRESSO). In b...
Molecular simulation scripts for thin film water on NaCl surface Mar 25, 2022 - Thin Film Water on NaCl(100) Gravelle, Simon, 2022, "Molecular simulation scripts for thin film water on NaCl surface", https://doi.org/10.18419/darus-2726, DaRUS, V1 LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecul...
Data for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach" Apr 30, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Benedikter, Mathis, 2021, "Data for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach"", https://doi.org/10.18419/darus-1701, DaRUS, V1 All primary data files contributed to the publication by the Buchmeiser group can be found here. Procedures, reaction conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Productivities in olefin m...
Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0" Apr 12, 2021 - SFB 1333 C2 - van Slageren group, IPC Winkler, Mario, 2021, "Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0"", https://doi.org/10.18419/darus-1410, DaRUS, V1 All primary data files and processed data of the journal article from all affiliated authors to reproduce all simulations and figures used in the main text and supporting information. The data sets are sorted by the measurement technique with the raw data as given by the measurem...

Molecular simulation scripts for slit nanopores with tunable hydrophilicity

Oct 11, 2023 - NMR insights into nanoconfined water using the surface exchange model

Gravelle, Simon, 2023, "Molecular simulation scripts for slit nanopores with tunable hydrophilicity", https://doi.org/10.18419/darus-3732, DaRUS, V1

GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file.

Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"

Mar 13, 2023 - Holm group

Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2023, "Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"", https://doi.org/10.18419/darus-3313, DaRUS, V1

Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two types of simulation scripts: all-atom simulation (GROMACS) and coarse-grained simulations (ESPRESSO). In b...

Molecular simulation scripts for thin film water on NaCl surface

Mar 25, 2022 - Thin Film Water on NaCl(100)

Gravelle, Simon, 2022, "Molecular simulation scripts for thin film water on NaCl surface", https://doi.org/10.18419/darus-2726, DaRUS, V1

LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecul...

Data for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach"

Apr 30, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Benedikter, Mathis, 2021, "Data for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach"", https://doi.org/10.18419/darus-1701, DaRUS, V1

All primary data files contributed to the publication by the Buchmeiser group can be found here. Procedures, reaction conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Productivities in olefin m...

Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0"

Apr 12, 2021 - SFB 1333 C2 - van Slageren group, IPC

Winkler, Mario, 2021, "Publication data for: "Electronic Structure of a Diiron Complex: A Multitechnique Experimental Study of [(dppf)Fe(CO)3]+/0"", https://doi.org/10.18419/darus-1410, DaRUS, V1

All primary data files and processed data of the journal article from all affiliated authors to reproduce all simulations and figures used in the main text and supporting information. The data sets are sorted by the measurement technique with the raw data as given by the measurem...

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