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Subject: Chemistry

1 to 10 of 268 Results

Viscosities of experimental aqueous methanol mixtures Oct 28, 2022 - ThermoML Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Viscosities of experimental aqueous methanol mixtures", https://doi.org/10.18419/darus-3120, DaRUS, V1 In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the standard data exchange format ThermoML. The practicability of integrating thermophysical data from experi...
Viscosities of experimental aqueous glycerol mixtures Oct 28, 2022 - ThermoML Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Viscosities of experimental aqueous glycerol mixtures", https://doi.org/10.18419/darus-3121, DaRUS, V1 In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the standard data exchange format ThermoML. The practicability of integrating thermophysical data from experi...
Tracer-diffusion coefficients of experimental aqueous methanol mixtures Oct 28, 2022 - ThermoML Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Tracer-diffusion coefficients of experimental aqueous methanol mixtures", https://doi.org/10.18419/darus-3118, DaRUS, V1 In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the standard data exchange format ThermoML. The practicability of integrating thermophysical data from experi...
Traa Group(Universität Stuttgart) Feb 3, 2023Institute of Technical Chemistry
Thin Film Water on NaCl(100)(Universität Stuttgart) Mar 17, 2022C01: A Lattice-Boltzmann investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour Molecular dynamics input script, raw data, and video of thin water film at the NaCl surface.
ThermoML(Universität Stuttgart) May 18, 2022Institute of Biochemistry and Technical Biochemistry
Synthesis and Hydrolysis of Cephalexin Feb 15, 2022 - EnzymeML at work Lagerman, Colton, 2022, "Synthesis and Hydrolysis of Cephalexin", https://doi.org/10.18419/darus-2468, DaRUS, V1 Investigated was the synthesis and hydrolysis of cephalexin, and the hydrolysis of phenylglycine methyl ester by an amino ester hydrolase. The concentrations of all reactants over time were measured, for four different initial concentrations of cephalexin and phenylglycine methyl...
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data Mar 1, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances Bursik, Benjamin; Eller, Johannes; Gross, Joachim, 2024, "Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data", https://doi.org/10.18419/darus-3756, DaRUS, V1, UNF:6:0QTV2eSt2s5RktyiTCTmAg== [fileUNF] This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr...
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Nov 25, 2021 - Molecular Simulation Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1 This dataset 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 doub...
Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Aug 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering Zimmermann, Nils Edvin Richard; Guevara-Carrion, Gabriela; Vrabec, Jadran; Hansen, Niels, 2022, "Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'", https://doi.org/10.18419/darus-2996, DaRUS, V2 Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, N. Hansen, Adv. Theory Simul., 2022) containing scripts, packages, and files to re-create and...

Viscosities of experimental aqueous methanol mixtures

Oct 28, 2022 - ThermoML

Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Viscosities of experimental aqueous methanol mixtures", https://doi.org/10.18419/darus-3120, DaRUS, V1

In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the standard data exchange format ThermoML. The practicability of integrating thermophysical data from experi...

Viscosities of experimental aqueous glycerol mixtures

Oct 28, 2022 - ThermoML

Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Viscosities of experimental aqueous glycerol mixtures", https://doi.org/10.18419/darus-3121, DaRUS, V1

Tracer-diffusion coefficients of experimental aqueous methanol mixtures

Oct 28, 2022 - ThermoML

Gültig, Matthias; Range, Jan Peter; Schmitz, Benjamin; Pleiss, Jürgen, 2022, "Tracer-diffusion coefficients of experimental aqueous methanol mixtures", https://doi.org/10.18419/darus-3118, DaRUS, V1

Traa Group(Universität Stuttgart)

Feb 3, 2023Institute of Technical Chemistry

Thin Film Water on NaCl(100)(Universität Stuttgart)

Mar 17, 2022C01: A Lattice-Boltzmann investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour

Molecular dynamics input script, raw data, and video of thin water film at the NaCl surface.

ThermoML(Universität Stuttgart)

May 18, 2022Institute of Biochemistry and Technical Biochemistry

Synthesis and Hydrolysis of Cephalexin

Feb 15, 2022 - EnzymeML at work

Lagerman, Colton, 2022, "Synthesis and Hydrolysis of Cephalexin", https://doi.org/10.18419/darus-2468, DaRUS, V1

Investigated was the synthesis and hydrolysis of cephalexin, and the hydrolysis of phenylglycine methyl ester by an amino ester hydrolase. The concentrations of all reactants over time were measured, for four different initial concentrations of cephalexin and phenylglycine methyl...

Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

Mar 1, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances

Bursik, Benjamin; Eller, Johannes; Gross, Joachim, 2024, "Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data", https://doi.org/10.18419/darus-3756, DaRUS, V1, UNF:6:0QTV2eSt2s5RktyiTCTmAg== [fileUNF]

This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr...

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Nov 25, 2021 - Molecular Simulation

Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1

This dataset 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 doub...

Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

Aug 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering

Zimmermann, Nils Edvin Richard; Guevara-Carrion, Gabriela; Vrabec, Jadran; Hansen, Niels, 2022, "Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'", https://doi.org/10.18419/darus-2996, DaRUS, V2

Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, N. Hansen, Adv. Theory Simul., 2022) containing scripts, packages, and files to re-create and...

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