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Subject: Chemistry Publication Year: 2023

1 to 10 of 23 Results

Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation' Mar 22, 2024 Krueger, Matteo; Berkemeier, Thomas, 2023, "Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation'", https://doi.org/10.17617/3.D5PCQK, Edmond, V3 The numerical compass (NC) method integrates kinetic models, global optimization, ensemble methods, and machine learning to identify experimental conditions with the greatest potential to constrain kinetic parameters. The approach is based on the quantification of model output va...
Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data Mar 4, 2024 Pantazis, Dimitrios A.; Bhattacharjee, Sinjini; Daidone, Isabella; Arra, Srilatha, 2023, "Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data", https://doi.org/10.17617/3.S2DPUE, Edmond, V2 Primary computational data used in multiscale studies of the CP43 photosynthetic antenna.
Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics Dec 1, 2023 Nicolas G. Hörmann, 2023, "Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics", https://doi.org/10.17617/3.6W6BGK, Edmond, V1 Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18)
Fossil fuel-attributable air pollution deaths Nov 23, 2023 Pozzer, Andrea, 2023, "Fossil fuel-attributable air pollution deaths", https://doi.org/10.17617/3.T7XAXH, Edmond, V2 OBJECTIVES To estimate all-cause and cause-specific deaths attributable to fossil fuel-related air pollution and to assess potential health benefits from policies that replace fossil fuels with clean, renewable energy sources. METHODS An updated atmospheric composition model, a n...
Cell free expression in proteinosomes prepared from native protein-PNIPAAm conjugates Nov 1, 2023 Mengfei Gao; Dishi Wang; Michaela Wilsch-Bräuninger; Weihua Leng; Jonathan Schulte; Nina Morgner; Tang, T-Y Dora; Dietmar Appelhans, 2023, "Cell free expression in proteinosomes prepared from native protein-PNIPAAm conjugates", https://doi.org/10.17617/3.4OIA9H, Edmond, V2 Towards the goal of building synthetic cells from the bottom-up, the establishment of micrometer-sized compartments that contain and support cell free transcription and translation that couple cellular structure to function is of critical importance. Proteinosomes, formed from cr...
STM images and DFT structures of glycoconjugates Oct 7, 2023 Anggara, Kelvin, 2023, "STM images and DFT structures of glycoconjugates", https://doi.org/10.17617/3.3F5JPU, Edmond, V2 Raw STM images of glycans and glycoconjugates were given in the SXM format outputted directly from the Nanonis control software, which can be opened using WSXM or Gwyddion. Computed structures were given in XYZ format, which can be opened by common molecular modeling software suc...
Semicontinuous phytoplankton flowcytometry from the Norwegian Sea into the equatorial upwelling. Sep 26, 2023 Slagter, Hans; Aardema, Hedy Maria; Calleja, Maria Ll.; Hrabe de Angelis, Isabella; Heins, Lena; Walter, David; Weis, Ulrike; Dragoneas, Antonis; Schiebel, Ralf; Haug, Gerald, 2023, "Semicontinuous phytoplankton flowcytometry from the Norwegian Sea into the equatorial upwelling.", https://doi.org/10.17617/3.MLNQJ4, Edmond, V1 Underway data along a roughly meridional transect and vertical profiles at 8 stations in the North Atlantic ocean consisting of flowcytometry-derived counts of pico- and nano-phytoplankton, temperature, salinity, chlorophyll-a fluorescense, nitrate and phosphate.
Simulated global ultrafine particle (UFP) concentrations Sep 25, 2023 Kohl, Matthias; Pozzer, Andrea, 2023, "Simulated global ultrafine particle (UFP) concentrations", https://doi.org/10.17617/3.7945XI, Edmond, V1 Numerical simulation of global ultrafine particle (UFP; particulate matter with diameter < 0.1 um) concentrations with the ECHAM/MESSy Atmospheric Chemistry model (EMAC) for the year 2015. The simulations are available at two different horizontal resolutions: model resolution (1....
Analytical improvements and assessment of long-term performance of the oxidation-denitrifier method Sep 23, 2023 Moretti, Simone, 2023, "Analytical improvements and assessment of long-term performance of the oxidation-denitrifier method", https://doi.org/10.17617/3.OMF3JW, Edmond, V1 This dataset contains the schematics of the argon purging system and oxidation rack ("sandwich"), as well as the dataset used to monitor long term reproducibility of the oxidation-denitrifier method at the Max Planck Institute for Chemistry, Climate Geochemistry department.
Meteorological data and PM2.5 from Guayaquil, Ecuador from 2018-2021 Sep 19, 2023 Daniel Moran-Zuloaga; Wilson Merchan-Merchan; Emilio Rodríguez-Caballero; Mulas, Maurizio; Philip Hernick, 2023, "Meteorological data and PM2.5 from Guayaquil, Ecuador from 2018-2021", https://doi.org/10.17617/3.UA3GQG, Edmond, V1 Weather data and Particulate matter data below 2.5 micrometers, daily average data from Guayaquil-Ecuador located at -2.1588, -79.983 at 10 m asl. Part of the time series template from the article 'Long-range transport and microscopy analysis of Sangay volcanic ashes in Ecuador'...

Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation'

Mar 22, 2024

Krueger, Matteo; Berkemeier, Thomas, 2023, "Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation'", https://doi.org/10.17617/3.D5PCQK, Edmond, V3

The numerical compass (NC) method integrates kinetic models, global optimization, ensemble methods, and machine learning to identify experimental conditions with the greatest potential to constrain kinetic parameters. The approach is based on the quantification of model output va...

Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data

Mar 4, 2024

Pantazis, Dimitrios A.; Bhattacharjee, Sinjini; Daidone, Isabella; Arra, Srilatha, 2023, "Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data", https://doi.org/10.17617/3.S2DPUE, Edmond, V2

Primary computational data used in multiscale studies of the CP43 photosynthetic antenna.

Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics

Dec 1, 2023

Nicolas G. Hörmann, 2023, "Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics", https://doi.org/10.17617/3.6W6BGK, Edmond, V1

Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18)

Fossil fuel-attributable air pollution deaths

Nov 23, 2023

Pozzer, Andrea, 2023, "Fossil fuel-attributable air pollution deaths", https://doi.org/10.17617/3.T7XAXH, Edmond, V2

OBJECTIVES To estimate all-cause and cause-specific deaths attributable to fossil fuel-related air pollution and to assess potential health benefits from policies that replace fossil fuels with clean, renewable energy sources. METHODS An updated atmospheric composition model, a n...

Cell free expression in proteinosomes prepared from native protein-PNIPAAm conjugates

Nov 1, 2023

Mengfei Gao; Dishi Wang; Michaela Wilsch-Bräuninger; Weihua Leng; Jonathan Schulte; Nina Morgner; Tang, T-Y Dora; Dietmar Appelhans, 2023, "Cell free expression in proteinosomes prepared from native protein-PNIPAAm conjugates", https://doi.org/10.17617/3.4OIA9H, Edmond, V2

Towards the goal of building synthetic cells from the bottom-up, the establishment of micrometer-sized compartments that contain and support cell free transcription and translation that couple cellular structure to function is of critical importance. Proteinosomes, formed from cr...

STM images and DFT structures of glycoconjugates

Oct 7, 2023

Anggara, Kelvin, 2023, "STM images and DFT structures of glycoconjugates", https://doi.org/10.17617/3.3F5JPU, Edmond, V2

Raw STM images of glycans and glycoconjugates were given in the SXM format outputted directly from the Nanonis control software, which can be opened using WSXM or Gwyddion. Computed structures were given in XYZ format, which can be opened by common molecular modeling software suc...

Semicontinuous phytoplankton flowcytometry from the Norwegian Sea into the equatorial upwelling.

Sep 26, 2023

Slagter, Hans; Aardema, Hedy Maria; Calleja, Maria Ll.; Hrabe de Angelis, Isabella; Heins, Lena; Walter, David; Weis, Ulrike; Dragoneas, Antonis; Schiebel, Ralf; Haug, Gerald, 2023, "Semicontinuous phytoplankton flowcytometry from the Norwegian Sea into the equatorial upwelling.", https://doi.org/10.17617/3.MLNQJ4, Edmond, V1

Underway data along a roughly meridional transect and vertical profiles at 8 stations in the North Atlantic ocean consisting of flowcytometry-derived counts of pico- and nano-phytoplankton, temperature, salinity, chlorophyll-a fluorescense, nitrate and phosphate.

Simulated global ultrafine particle (UFP) concentrations

Sep 25, 2023

Kohl, Matthias; Pozzer, Andrea, 2023, "Simulated global ultrafine particle (UFP) concentrations", https://doi.org/10.17617/3.7945XI, Edmond, V1

Numerical simulation of global ultrafine particle (UFP; particulate matter with diameter < 0.1 um) concentrations with the ECHAM/MESSy Atmospheric Chemistry model (EMAC) for the year 2015. The simulations are available at two different horizontal resolutions: model resolution (1....

Analytical improvements and assessment of long-term performance of the oxidation-denitrifier method

Sep 23, 2023

Moretti, Simone, 2023, "Analytical improvements and assessment of long-term performance of the oxidation-denitrifier method", https://doi.org/10.17617/3.OMF3JW, Edmond, V1

This dataset contains the schematics of the argon purging system and oxidation rack ("sandwich"), as well as the dataset used to monitor long term reproducibility of the oxidation-denitrifier method at the Max Planck Institute for Chemistry, Climate Geochemistry department.

Meteorological data and PM2.5 from Guayaquil, Ecuador from 2018-2021

Sep 19, 2023

Daniel Moran-Zuloaga; Wilson Merchan-Merchan; Emilio Rodríguez-Caballero; Mulas, Maurizio; Philip Hernick, 2023, "Meteorological data and PM2.5 from Guayaquil, Ecuador from 2018-2021", https://doi.org/10.17617/3.UA3GQG, Edmond, V1

Weather data and Particulate matter data below 2.5 micrometers, daily average data from Guayaquil-Ecuador located at -2.1588, -79.983 at 10 m asl. Part of the time series template from the article 'Long-range transport and microscopy analysis of Sangay volcanic ashes in Ecuador'...

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