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Subject: Physics Subject: Chemistry

1 to 10 of 20 Results

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)
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...
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....
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'...
Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches Aug 25, 2023 Dimova, Rumiana, 2023, "Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches", https://doi.org/10.17617/3.CWOZQO, Edmond, V1 Supporting data (simulation files, movies) for Aleksanyan et al. (2023) Advanced Science
Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance" Aug 24, 2023 Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1 A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file
Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers Aug 14, 2023 Joseph, David; Prof. Dr. Christian Griesinger, 2023, "Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers", https://doi.org/10.17617/3.LCUAOR, Edmond, V1
DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules Jun 27, 2023 Lai, King Chun; Matera, Sebastian; Scheurer, Christoph; Reuter, Karsten, 2023, "DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules", https://doi.org/10.17617/3.U7VKBM, Edmond, V1 This data set contains implementation code and examples for the methodology described in the research article with the title "A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules". The article is accepted by The Journal of Chemical Phys...
Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants" May 12, 2023 Iscen Akatay, Aysenur, 2023, "Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants"", https://doi.org/10.17617/3.4JHOMW, Edmond, V1 In this study, we develop a computational model to focus on how VOCs and water in the environment interact with the acrylic polymers found in modern paints. This dataset contains molecular dynamics simulation trajectories of acrylic polymers (PMMA, PEA and PnBA) and copolymers (...

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)

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...

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....

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'...

Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches

Aug 25, 2023

Dimova, Rumiana, 2023, "Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches", https://doi.org/10.17617/3.CWOZQO, Edmond, V1

Supporting data (simulation files, movies) for Aleksanyan et al. (2023) Advanced Science

Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"

Aug 24, 2023

Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1

A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file

Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers

Aug 14, 2023

Joseph, David; Prof. Dr. Christian Griesinger, 2023, "Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers", https://doi.org/10.17617/3.LCUAOR, Edmond, V1

DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules

Jun 27, 2023

Lai, King Chun; Matera, Sebastian; Scheurer, Christoph; Reuter, Karsten, 2023, "DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules", https://doi.org/10.17617/3.U7VKBM, Edmond, V1

This data set contains implementation code and examples for the methodology described in the research article with the title "A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules". The article is accepted by The Journal of Chemical Phys...

Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants"

May 12, 2023

Iscen Akatay, Aysenur, 2023, "Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants"", https://doi.org/10.17617/3.4JHOMW, Edmond, V1

In this study, we develop a computational model to focus on how VOCs and water in the environment interact with the acrylic polymers found in modern paints. This dataset contains molecular dynamics simulation trajectories of acrylic polymers (PMMA, PEA and PnBA) and copolymers (...

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