Institute of Thermodynamics and Thermal Process Engineering

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1 to 10 of 1,009 Results

Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis Jun 11, 2024 - Molecular Simulation Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1 This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and dou...
TerpenesCycl_NCOMMS_MDSim_SI.tar.gz Jun 11, 2024 - Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis Gzip Archive - 544.8 MB - MD5: 23ce24f6e0dffec44024721b86a5aec6 contains GROMACS topologies, coordinate files, software, and a prototypical double decoupling workflow for the ambroxide-beta cyclodextrin complex
Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols May 23, 2024 Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1 Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi...
ethanediol.zip May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols ZIP Archive - 72.1 MB - MD5: f9f55e14df08153293cd822fc2cf1bdf DFT results and inputs for OCCO scan.
propanediol.zip May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols ZIP Archive - 48.8 MB - MD5: 0af7c10bf808689b75eaf7b699de7671 DFT results and inputs for OCCC scan.
simulation_results.xlsx May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols MS Excel Spreadsheet - 9.8 KB - MD5: dcda244a6f352fecbf6fb93e965d5ad8 Transport properties for Ethanediol
butanediol.json May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols JSON - 32.0 KB - MD5: 5a6c04db3334d9f6e1bceb098623f7ea VLE results for butanediol from the post-processing of the MC simulation.
ethanediol.json May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols JSON - 74.8 KB - MD5: 816b40353d869bb91d25d2c2a0f76006 VLE results for ethanediol from the post-processing of the MC simulation.
pentanediol.json May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols JSON - 47.6 KB - MD5: f5c50b227c222ba11c208e15944716df VLE results for pentanediol from the post-processing of the MC simulation.
propanediol.json May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols JSON - 55.1 KB - MD5: c0a69574f2abbd26308171f72c231b95 VLE results for propanediol from the post-processing of the MC simulation.

Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis

Jun 11, 2024 - Molecular Simulation

Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1

This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and dou...

TerpenesCycl_NCOMMS_MDSim_SI.tar.gz

Jun 11, 2024 - Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis

Gzip Archive - 544.8 MB -

contains GROMACS topologies, coordinate files, software, and a prototypical double decoupling workflow for the ambroxide-beta cyclodextrin complex

Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

May 23, 2024

Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1

Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi...

ethanediol.zip

May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

ZIP Archive - 72.1 MB -

DFT results and inputs for OCCO scan.

propanediol.zip

May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

ZIP Archive - 48.8 MB -

DFT results and inputs for OCCC scan.

simulation_results.xlsx

May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

MS Excel Spreadsheet - 9.8 KB -

Transport properties for Ethanediol

butanediol.json

May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

JSON - 32.0 KB -

VLE results for butanediol from the post-processing of the MC simulation.

ethanediol.json

May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

JSON - 74.8 KB -

VLE results for ethanediol from the post-processing of the MC simulation.

pentanediol.json

May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

JSON - 47.6 KB -

VLE results for pentanediol from the post-processing of the MC simulation.

propanediol.json

May 23, 2024 - Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

JSON - 55.1 KB -

VLE results for propanediol from the post-processing of the MC simulation.

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