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zenodo36/100

Dataset for article Astrochemical relevance of VUV ionization of large PAH cations

Dataset for the article "Astrochemical relevance of VUV ionization of large PAH cations" (DOI: 10.1051/0004-6361/202038139) Folders:     - ActionSpectra contains the action spectra data (Fig. 3)     - BranchingRatio contains the branching ratio data (Fig. 4)     - CrossSections contains the cross sections data (Figs. 5 and 6)     - PhotoionizationYields contains the yields data (Fig. 8) Files:     - MassSpectrum_C32H14+.txt contains the example mass spectra (Fig. 2)     - PhotoabsorptionCrossSections+.txt contains all four calculated photoabsorption cross sections and their mean in one file

opencc-by-4.0Jun 2020View details →

zenodo36/100

Anacostia Watershed Study: Base Cations, Inorganic Carbon, and Water Quality

Campus Creek and Paint Branch Creek are two urban streams in the Anacostia River watershed.  Both sampling sites for these two streams are located on the campus of the University of Maryland, College Park. Please see Kaushal 2019 for further site descriptions. Data on following pages is for water quality that has been published in Kaushal et al. 2017, Haq et al. 2018, Kaushal et al. 2018, Kaushal et al. 2019.

opencc-by-4.0Feb 2017View details →

zenodo36/100

iSDAsoil: soil effective Cation Exchange Capacity (eCEC) for Africa predicted at 30 m resolution at 0-20 and 20-50 cm depths

iSDAsoil dataset soil effective Cation Exchange Capacity (eCEC) log-transformed predicted at 30 m resolution for 0–20 and 20–50 cm depth intervals. Data has been projected in WGS84 coordinate system and compiled as <a href="https://gdal.org/drivers/raster/cog.html">COG</a>. Predictions have been generated using multi-scale Ensemble Machine Learning with 250 m (MODIS, PROBA-V, climatic variables and similar) and 30 m (DTM derivatives, Landsat, Sentinel-2 and similar) resolution covariates. For model training we use a pan-African compilations of soil samples and profiles (<a href="https://www.isda-africa.com/national-soil-services/">iSDA points</a>, <a href="https://www.isric.org/projects/africa-soil-profiles-database-afsp">AfSPDB</a>, and other national and regional soil datasets). Cite as: Hengl, T., Miller, M.A.E., Križan, J. et al. African soil properties and nutrients mapped at 30 m spatial resolution using two-scale ensemble machine learning. Sci Rep 11, 6130 (2021). <a href="https://doi.org/10.1038/s41598-021-85639-y">https://doi.org/10.1038/s41598-021-85639-y</a> To open the maps in QGIS and/or directly compute with them, please use the <a href="https://gitlab.com/openlandmap/africa-soil-and-agronomy-data-cube">Cloud-Optimized GeoTIFF version</a>. Layer description: <ul> <li>sol_log.ecec.f_tot_mehlich3_m_30m_*..*cm_2001..2017_v0.13_wgs84.tif = predicted soil eCEC mean value,</li> <li>sol_log.ecec.f_mehlich3_md_30m_*..*cm_2001..2017_v0.13_wgs84.tif = predicted soil eCEC model (prediction) errors,</li> </ul> Model errors were derived using bootstrapping: md is derived as standard deviation of individual learners from 5-fold cross-validation (using spatial blocking). The model 5-fold cross-validation (<a href="https://mlr.mlr-org.com/reference/makeStackedLearner.html">mlr::makeStackedLearner</a>) for this variable indicates: <pre><code>Variable: log.ecec.f R-square: 0.754 Fitted values sd: 0.729 RMSE: 0.417 Random forest model: Call: stats::lm(formula = f, data = d) Residuals: Min 1Q Median 3Q Max -3.2877 -0.1888 0.0097 0.2023 3.1494 Coefficients: Estimate Std. Error t value Pr(>|t|) (Intercept) 2.807991 1.806781 1.554 0.1202 regr.ranger 1.046105 0.004845 215.911 < 2e-16 *** regr.xgboost -0.016558 0.005912 -2.801 0.0051 ** regr.cubist 0.031843 0.005063 6.289 3.21e-10 *** regr.nnet -1.142820 0.713071 -1.603 0.1090 regr.cvglmnet -0.027630 0.005607 -4.928 8.34e-07 *** --- Signif. codes: 0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1 Residual standard error: 0.4166 on 66380 degrees of freedom Multiple R-squared: 0.7538, Adjusted R-squared: 0.7538 F-statistic: 4.065e+04 on 5 and 66380 DF, p-value: < 2.2e-16 </code></pre> To back-transform values (y) to cmol(+)/kg use the following formula: <pre><code>cmol(+)/kg = expm1( y / 10 )</code></pre> To submit an issue or request support please visit <a href="https://isda-africa.com/isdasoil">https://isda-africa.com/isdasoil</a>

opencc-by-4.0Oct 2020View details →

zenodo36/100

Platinum pyridine cations: the DFT optimized geometries

The geometries were optimized with the hybrid M06 functional, the mDZP all-electron basis set for platinum atom, and the def2-TZVP basis set for light atoms. Working material for the upcoming article.

opencc-zeroSep 2015View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 6/94 mol% DMTAP/DMPC

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 6 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 94 mol-%) lipids in water. Number of DMPC: 120. Number of DMTAP: 8. Number of Cl--ions: 8. Number of waters: 5099. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 109 ns. Previously equilibrated for: 32 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 50/50 mol% DMTAP/DMPC in 0.5 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 50 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 50 mol-%) lipids in 0.5 M NaCl solution. Number of DMPC: 64. Number of DMTAP: 64. Number of Na+-ions: 48. Number of Cl--ions: 112. Number of waters: 5240. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 179 ns. Previously equilibrated for: 21 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 50/50 mol% DMTAP/DMPC in 1.0 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 50 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 50 mol-%) lipids in 1.0 M NaCl solution. Number of DMPC: 64. Number of DMTAP: 64. Number of Na+-ions: 94. Number of Cl--ions: 158. Number of waters: 5148. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 170 ns. Previously equilibrated for: 21 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 6/94 mol% DMTAP/DMPC in 1.0 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 6 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 94 mol-%) lipids in 1.0 M NaCl solution. Number of DMPC: 120. Number of DMTAP: 8. Number of Na+-ions: 89. Number of Cl--ions: 97. Number of waters: 4921. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 230 ns. Previously equilibrated for: 12 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC in 1.0 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in 1.0 M NaCl solution. Number of DMPC: 32. Number of DMTAP: 96. Number of Na+-ions: 96. Number of Cl--ions: 192. Number of waters: 5304. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 110 ns. Previously equilibrated for: 11 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 50/50 mol% DMTAP/DMPC

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 50 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 50 mol-%) lipids in water. Number of DMPC: 64. Number of DMTAP: 64. Number of Cl--ions: 64. Number of waters: 5336. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 149 ns. Previously equilibrated for: 41 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 50/50 mol% DMTAP/DMPC in 0.1 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 50 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 50 mol-%) lipids in 0.1 M NaCl solution. Number of DMPC: 64. Number of DMTAP: 64. Number of Na+-ions: 10. Number of Cl--ions: 74. Number of waters: 5316. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 190 ns. Previously equilibrated for: 21 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC in 0.1 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in 0.1 M NaCl solution. Number of DMPC: 32. Number of DMTAP: 96. Number of Na+-ions: 10. Number of Cl--ions: 106. Number of waters: 5476. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 110 ns. Previously equilibrated for: 11 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC in 0.5 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in 0.5 M NaCl solution. Number of DMPC: 32. Number of DMTAP: 96. Number of Na+-ions: 49. Number of Cl--ions: 145. Number of waters: 5398. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 110 ns. Previously equilibrated for: 11 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

zenodo36/100

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in water. Number of DMPC: 32. Number of DMTAP: 96. Number of Cl--ions: 96. Number of waters: 5496. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 109 ns. Previously equilibrated for: 31 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

opencc-by-4.0May 2016View details →

dryad36/100

Digital research data from: Evaluation of a pH- and time-dependent model for the sorption of heavy metal cations by poultry litter-derived biochar

This is digital research data corresponding to a published manuscript, Evaluation of a pH- and time-dependent model for the sorption of heavy metal cations by poultry litter-derived biochar. Chemosphere (2024), 347, 140688. https://doi.org/10.1016/j.chemosphere.2023.140688. Common isotherm and kinetic models cannot describe the pH-dependent sorption of heavy metal cations by biochar. In this paper, we evaluated a pH-dependent, equilibrium/kinetic model for describing the sorption of cadmium (Cd), copper (Cu), nickel (Ni), lead (Pb), and zinc (Zn) by poultry litter-derived biochar (PLB). We performed sorption experiments across a range of solution pH, initial metal concentration, and reaction time.

opencc-zeroDec 2023View details →

zenodo36/100

2D Germanane-MXene Heterostructures for Cations Intercalation in Energy Storage Applications

Raw Data of the full Article "2D Germanane-MXene Heterostructures for CationsIntercalation in Energy Storage Applications"

opencc-by-4.0Oct 2023View details →

zenodo36/100

Data from: Polymerization of renewable itaconic acid in deep eutectic monomers: Effect of the quaternary ammonium cation structure

The upload contains data associated with the publication, including raw data in the original file format whenever possible. Dataset content: NMR, rheology, UVVIS, FTIR, real time photo-FTIR as well as physicochemical properties of the investigated systems. This work was financially supported by the Lead Agency bilateral a Czech-Polish project provided by the Czech Science Foundation (21-07004K) and National Science Center Poland (CEUS-UNISONO project grant no. 2020/02/Y/ST5/00021).

opencc-by-4.0Jan 2024View details →

zenodo36/100

N-type molecular doping of a semicrystalline conjugated polymer through cation exchange

N-type molecular doping of a semicrystalline conjugated polymer through cation exchange was conducted. UV-Vis absorption, photoelectron yield, and x-ray diffraction measurements were conducted to evaluate the resulting doping levels and stability.

opencc-by-4.0Apr 2024View details →

zenodo36/100

Cation non-stoichiometry in Fe:SrTiO3 thin films and its effect on the electrical conductivity

This dataset contains raw data and figures used in the publication: <a href="https://doi.org/10.1039/D1NA00358E">https://doi.org/10.1039/D1NA00358E</a>

opencc-by-4.0Dec 2021View details →

zenodo36/100

Imbalanced expression of cation-chloride cotransporters as a potential therapeutic target in an Angelman Syndrome mouse model

We provide 6 files; 1. Data for western blot analysis (WB_NKCC1_KCC2_Fig1A.xlsx), 2. Data for [Cl-]i(Intracelluar‗Cl_Fig1B.xlsx), 3. Electrophysilogical data for mIPSC and tonic current (mIPSC_Tonic current_Fig2B_C_E.xlsx), 4. Data for behavior analysis (Behavior_analysis_Fig3A_C .xlsx), 5. Data for seizure threshhold (seizure_threshold_Fig4A.xlsx), 6. Data for EEG spike number and band power (EEG_analysis_Fig4B_C.xlsx)

opencc-by-4.0Apr 2022View details →

ScienceDex guides

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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.

Compare curated datasets

Allen Brain Atlas

Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.

allen-brain-atlas

neuroscienceopenDocumentation, web resources, and API references are available online.

Last verified 2026-04-30Open record

Annotated Behaviour and Observability Dataset (ABODe)

ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.

abode-home-cage

behavioral-neuroscienceopenThe DataShare record exposes download links for annotations, documentation, license text, and the zipped per-snippet data directory.

Last verified 2026-04-30Open record

DANDI Archive for NWB datasets

DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.

dandi-nwb

electrophysiologyopenPublished Dandiset metadata and archive endpoints are available through the production DANDI API.

Last verified 2026-04-30Open record

International Brain Laboratory public data

The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.

ibl

behavioral-neuroscienceopenPublic sessions can be searched and loaded from the IBL public data server through ONE.

Last verified 2026-04-29Open record

OpenNeuro

OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.

openneuro

neuroscienceopenPublished datasets are available on demand over the internet.

Last verified 2026-04-29Open record