Find research datasets worth reusing

opencc-by-4.0Jan 2021View details →

Research data for "Origins of structural and electronic transitions in disordered silicon"

This is a dataset related to the publication "Origins of structural and electronic transitions in disordered silicon" (Nature 2021, 589, 59–64). The paper is available online here: https://doi.org/10.1038/s41586-020-03072-z. Three separate .tar.gz archive files are provided: <ul> <li>"coordinates": structural data in (extended) XYZ format including atomic information</li> <li>"ML_DOS_data": original data for the electronic DOS analysis (Fig. 3)</li> <li>"other_potentials": tests with further ML potential models (as described in the Methods section)</li> </ul>

dryad32/100

Data from: The effects of aging on neuropil structure in mouse somatosensory cortex—A 3D electron microscopy analysis of layer 1

This study has used dense reconstructions from serial EM images to compare the neuropil ultrastructure and connectivity of aged and adult mice. The analysis used models of axons, dendrites, and their synaptic connections, reconstructed from volumes of neuropil imaged in layer 1 of the somatosensory cortex. This shows the changes to neuropil structure that accompany a general loss of synapses in a well-defined brain region. The loss of excitatory synapses was balanced by an increase in their size such that the total amount of synaptic surface, per unit length of axon, and per unit volume of neuropil, stayed the same. There was also a greater reduction of inhibitory synapses than excitatory, particularly those found on dendritic spines, resulting in an increase in the excitatory/inhibitory balance. The close correlations, that exist in young and adult neurons, between spine volume, bouton volume, synaptic size, and docked vesicle numbers are all preserved during aging. These comparisons display features that indicate a reduced plasticity of cortical circuits, with fewer, more transient, connections, but nevertheless an enhancement of the remaining connectivity that compensates for a generalized synapse loss.

opencc-zeroDec 2017View details →

opencc-zeroAug 2015View details →

Electronic structures of cyclometalated palladium complexes in the higher oxidation states

Raw data for figure 6, cyclic voltammetry

FIGURES 13–18. 13–14 in Studies on the chorionic structure of the eggs of Corixoidea (Hemiptera: Heteroptera) with scanning electron microscopy

FIGURES 13–18. 13–14, Chorionic surface: 13, Sigara (Tropocorixa) rubyae; 14, Sigara (Tropocorixa) santiagiensis. 15, Sigara (Tropocorixa) santiagiensis, micropyle. 16–17, Sigara (Tropocorixa) schadei: 16, general view of the egg; 17, chorionic surface. 18, Sigara (Tropocorixa) yala, chorionic surface. Po: pore. Scale bars: Figs. 13–14, 18= 20 µm, Fig. 15= 10000 nm, Fig. 16= 100 µm, Fig. 17= 20000 nm.

FIGURES 19–24. 19–20 in Studies on the chorionic structure of the eggs of Corixoidea (Hemiptera: Heteroptera) with scanning electron microscopy

FIGURES 19–24. 19–20, Tenagobia (Incertagobia) incerta: 19, chorionic surface; 20, micropyle. 21–22, chorionic surface: 21, Tenagobia (Fuscagobia) fuscata; 22, Tenagobia (Schadeogobia) schadei. 23–24, Tenagobia (Tenagobia) pulchra: 23, chorionic surface; 24, micropyle. Po: pore. Scale bars: Fig. 19= 10000 nm, Figs. 20, 24= 20000 nm, Fig. 21= 2000 nm, Fig. 22= 100 µm, Fig. 23= 5000 nm.

FIGURES 1–6. 1–2 in Studies on the chorionic structure of the eggs of Corixoidea (Hemiptera: Heteroptera) with scanning electron microscopy

FIGURES 1–6. 1–2, Chorionic surface: 1, Ectemnostega (Ectemnostega) quadrata; 2, Ectemnostega (Ectemnostegella) quechua. 3–4, Trichocorixa mendozana: 3, micropyle; 4, chorionic surface. 5–6, Centrocorisa kollari: 5, chorionic surface; 6, detail of fine pores. CP: coarse puncture; Po: pore. Scale bars: Fig. 1 = 20 µm, Figs. 2, 5= 100 µm, Fig. 3= 20000 nm, Fig. 4= 50 µm, Fig. 6= 2000 nm.

FIGURES 7–12. 7–9 in Studies on the chorionic structure of the eggs of Corixoidea (Hemiptera: Heteroptera) with scanning electron microscopy

FIGURES 7–12. 7–9, Heterocorixa brasiliensis: 7, micropyle; 8, chorionic surface; 9, base of the stalk. 10–12, chorionic surface: 10, Sigara (Aphelosigara) tucma; 11, Sigara (Tropocorixa) denseconscripta; 12, Sigara (Tropocorixa) platensis. CP: coarse puncture. Scale bars: Figs. 7, 9= 50 µm, Figs. 8, 10, 11= 20 µm, Fig. 12= 10000 nm.

opencc-by-4.0Oct 2023View details →

Surface electronic structure of Ni-doped Fe$_3$O$_4$(001)

The main data analysis was done with Wavemetrics Igor Pro 7.08 using user-defined macros. General RemarksThe calibration factor for our electron analyzer in the laboratory source XPS measurements was determined based on the peak positions of Au 4f7/2 Ag 3d5/2, and Cu 2p3/2 acquired from freshly prepared metallic Au, Ag, and Cu samples. For a pass energy of 50 eV: CKE=(MKE-0.58267)/0.99913where CKE and MKE represent calibrated and measured kinetic energies, respectively.The XPD and FSM patterns throughout this dataset are presented in a file structure: tab-separated YXZT. To obtain the patterns as they were represented in the manuscript, first plot Y vs. X in marker mode. Assign Z and T as marker size and color, respectively. %%% Figure 1 %%% Figure 1.a and Figure 1.bThe high symmetry points:|ΓL|= √3π/a|ΓX|= 2π/a|ΓW|= √5π/a |ΓK|= √3π/2a|ΓU|= √3π/2a Figure 1.cThe SBZ boundaries for the bulk and reconstructed cell:|ΓX|bulk= √2π/a |ΓX|rec= π/a Figure 1.dFile: "Fig1d.tiff" LEED Image (Energy=20 eV)Figure 1.eFile: "Fig1e.txt" File structure(Left-to-right): Tab separated YXZTThe Fermi surface of a pristine Fe3O4(001), excitation: He Ia (21.22 eV)Figure 1.fFile: "Fig1f.txt" File structure(Left-to-right): Tab separated YXZTThe Fermi surface of a pristine Fe3O4(001), excitation: He IIa (40.80 eV) %%% Figure 2 %%% Angular distribution maps of photoelectrons excited from their fixed initial-state energy Ei (EF, 0.22 eV, 0.43 eV, 1.29 eV, 1.49 eV and 1.70 eV) mapped versus parallel momentum.Figure 2.a Files: "Fig2a_EF.txt, Fig2a_0p22eV.txt, Fig2a_0p43eV.txt, Fig2a_1p29eV.txt, Fig2a_1p49eV.txt, Fig2a_1p70eV.txt" File structure(Left-to-right): Tab separated YXZTThe measurements were acquired with a He Ia excitation. Figure 2.b Files: "Fig2b_EF.txt, Fig2b_0p22eV.txt, Fig2b_0p43eV.txt, Fig2b_1p29eV.txt, Fig2b_1p49eV.txt, Fig2b_1p70eV.txt" File structure(Left-to-right): Tab separated YXZTThe simulations, which were obtained with the RSMS code, were acquired to mimic He Ia excitation. Figure 2.c Files: "Fig2c_EF.txt, Fig2c_0p22eV.txt, Fig2c_0p43eV.txt, Fig2c_1p29eV.txt, Fig2c_1p49eV.txt, Fig2c_1p70eV.txt" File structure(Left-to-right): Tab separated YXZTThe measurements were acquired with a He IIa excitation. Figure 2.d Files: "Fig2d_EF.txt, Fig2b_0p22eV.txt, Fig2d_0p43eV.txt, Fig2d_1p29eV.txt, Fig2d_1p49eV.txt, Fig2d_1p70eV.txt" File structure(Left-to-right): Tab separated YXZTThe simulations, which were obtained with the RSMS code, were acquired to mimic He IIa excitation.  %%% Figure 3 %%% Figure 3.a File: "Fig3a.txt" "File structure: Tab-separated YYYX, where the first three columns (from left to right) represent spectra taken from the pristine, as-grown, and post-annealed samples, respectively. Column X (Ni 2p) denotes the binding energy.Figure 3.b File: "Fig3b.txt" "File structure: Tab-separated YYYX, where the first three columns (from left to right) represent spectra taken from the pristine, as-grown, and post-annealed samples, respectively. Column X (Fe 2p) denotes the binding energy.Figure 3.c-eFile: "Fig3c.txt, Fig3d.txt, Fig3e.txt " File structure(Left-to-right): Tab separated YXZT %%% Figure 4 %%% Figure 4.a File: "Fig4a_010.txt,  Fig4a_110.txt, Fig4ac_kpar.txt" File structure (Left-to-right): YY….YY (Fig4a_010.txt,  Fig4a_110.txt) vs. X (Fig4ac_kpar.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Energy range Ebin= 0 eV to Ebin= 2.6 eV.Plot type: MDC, Sample: Pristine Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset.Figure 4.b File: "Fig4b_010.txt, Fig4b_110.txt, Fig4bd_en.txt" File structure (Left-to-right): YY….YY (Fig4b_010.txt,  Fig4b_110.txt) vs. X (Fig4bd_en.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Energy range Ebin= 0 eV to Ebin= 2.6 eV.Plot type: EDC, Sample: Pristine Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset.Figure 4.c File: "Fig4c_010.txt,  Fig4c_110.txt, Fig4ac_kpar.txt " File structure (Left-to-right): YY….YY (Fig4e_010.txt,  Fig4e_110.txt) vs. X (Fig4ac_kpar.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Energy range Ebin= 0 eV to Ebin= 2.6 eV.Plot type: MDC, Sample: Post-annealed 26-ML Ni/Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset.Figure 4.d File: "Fig4d_010.txt, Fig4d_110.txt , Fig4bd_en.txt" File structure (Left-to-right): YY….YY (Fig4d_010.txt,  Fig4d_110.txt) vs. X (Fig4bd_en.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Energy range Ebin= 0 eV to Ebin= 2.6 eV.Plot type: EDC, Sample: Post-annealed 26-ML Ni/Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset. %%% Figure 5 %%% Figure 5.a File: "Fig5a.txt"File structure: Tab-separated YYX(Mg Ka) YYX(He Ia), where Y represents spectra taken from the pristine and post-annealed samples from left to right, respectively, and X denotes the binding energies.Figure 5.b File: "Fig5b.txt"File structure : Tab separated YX-YYYX-YXYX(Measurement) Left-to-right (Y: The spectrum from the pristine sample, X: Binding energy)YYYX(TDOS)Left-to-right (Y: Spin up, Y: Spin down, Y: Spin Tot, X: Energy(X-offset: 4.943 eV) for NixFe3-xO4 (x=0))YX(Gaussian-broadened TDOS) Broadening:0.5 eVLeft-to-right (Y: Spin Tot, X: Energy)Figure 5.c File: "Fig5c.txt"File structure: Tab separated YX-YYYX-YXYX(Measurement) Left-to-right (Y: The spectrum from the post-annealed sample, X: Binding energy)YYYX(TDOS)Left-to-right (Y: Spin up, Y: Spin down, Y: Spin Tot, X: Energy(X-offset: 5.343 eV) for NixFe3-xO4 (x=1))YX(Gaussian-broadened TDOS) Broadening:0.5 eVLeft-to-right (Y: Spin Tot, X: Energy)Figure 5.d File: "Fig5d.txt"File structure: Tab separated YX-YYYX-YXYX(Measurement) Left-to-right (Y: XP spectrum from the post-annealed sample, X: Binding Energy)YYYX(TDOS)Left-to-right (Y: Spin up, Y: Spin down, Y: Spin Tot, X: Energy(X-offset: 5.593 eV) for NixFe3-xO4 (x=2))YX(Gaussian-broadened TDOS) Broadening:0.5 eVLeft-to-right (Y: Spin Tot, X: Energy)Figure 5.e File: "Fig5e.txt"File structure: Tab separated Y-YY-YY-XLeft-to-right (Y:Fe Total PDOS, Y: Fetet PDOS spin up, Y: Fetet PDOS spin down , Y: Feoct PDOS spin up, Y: Feoct PDOS spin down, X: Energy for for NixFe3-xO4 (x=0)) Gaussian Broadening: 0.2 eVFigure 5.f File: "Fig5f.txt"File structure: Tab separated Y-YY-YY-YY-XLeft-to-right (Y: Ni and Fe Total PDOS, Y: Nioct PDOS spin up, Y: Nioct PDOS spin down , Y: Fetet PDOS spin up, Y: Fetet PDOS spin down, Y: Feoct PDOS spin up, Y: Feoct PDOS spin down, X: Energy(X-offset: 1.93 eV) for NixFe3-xO4 (x=1)) Gaussian Broadening: 0.2 eVFigure 5.g File: "Fig5g.txt"File structure: Tab separated Y-YY-YY-XLeft-to-right (Y: Ni and Fe Total PDOS, Y: Nioct PDOS spin up, Y: Nioct PDOS spin down, Y: Fetet PDOS spin up, Y: Fetet PDOS spin down, X: Energy(X-offset: 2.12 eV) for NixFe3-xO4 (x=2)) Gaussian Broadening: 0.2 eV %%% Figure 6 %%% Figure 6.a File: "Fig6a.txt"File structure(Left-to-right): Tab separated Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, X: Energy) (X-offset: 2 eV)Figure 6.b File: "Fig6b.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Ni 2p Energy)  %%% Figure 7 %%% Figure 7.a File: "Fig7a.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Energy) (X-offset: 2.8 eV)Figure 7.b File: "Fig7b.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Fe 2p Energy)  %%% Figure 8 %%% Figure 8.a File: "Fig8a.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Energy) (X-offset: 1.1 eV)Figure 8.b File: "Fig8b.txt"File structure(Left-to-right): Tab separated Y-Y-Y-X(Y: (120 ML-Pristine), Y: (50 ML-Pristine), Y: (10 ML-Pristine), X: Energy)  %%% SUPLLEMENTARY INFORMATION %%% %%% Figure SI3 %%%  File: "FigSI3_pristine.txt, FigSI3_26ML_AG.txt, FigSI3_26ML_PA.txt"File structure (Left-to-right): XY1-XY2-XY3… XY9-XY10-XY11-XY12 (AG: As-grown, PA: Post-annealed)XY1 – XY9 (Y: Fit Peak, X: Energy) XY10 (Y: Cumulative Fit Peak, X: Energy) XY11 (Y: Residue, X: Energy) XY12 (Y: Shirley BG Subtracted XPS Measurement, X: Energy)  %%% Figure SI4 %%% Figure SI4.a File: "FigSI4_oct.txt"File structure(Left-to-right): YYYYYY1-YYYYYY2-YYYYYY3… YYYYYY4-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: SYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-2YYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-6YYYYYY4 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-8X: EnergyFigure SI4.b File: "FigSI4_tet.txt"File structure(Left-to-right): YYYYYY1-YYYYYY2-YYYYYY3… YYYYYY4-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-1YYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: Interstitial TetYYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-3YYYYYY4 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Layer: S-7X: EnergyChanneltron positions: 0.00 eV, 0.22 eV, 0.43 eV, 1.29 eV, 1.49 eV and 1.70 eV %%% Figure SI5 %%% Figure SI5.aFile: "FigSI5a_EF.txt, FigSI5a_0p22eV.txt, FigSI5a_0p43eV.txt, FigSI5a_1p29eV.txt, FigSI5a_1p49eV.txt, FigSI5a_1p70eV.txt "File structure(Left-to-right): Tab separated YXZTFigure SI5.bFile: "FigSI5b_EF.txt, FigSI5b_0p22eV.txt, FigSI5b_0p43eV.txt, FigSI5b_1p29eV.txt, FigSI5b_1p49eV.txt, FigSI5b_1p70eV.txt "File structure(Left-to-right): Tab separated YXZTFigure SI5.cFile: "FigSI5c_EF.txt, FigSI5c_0p22eV.txt, FigSI5c_0p43eV.txt, FigSI5c_1p29eV.txt, FigSI5c_1p49eV.txt, FigSI5c_1p70eV.txt "File structure(Left-to-right): Tab separated YXZT %%% Figure SI6 %%% Figure SI6.aFile: "FigSI6a_EF.txt, FigSI6a_0p22eV.txt, FigSI6a_0p43eV.txt, FigSI6a_1p29eV.txt, FigSI6a_1p49eV.txt, FigSI6a_1p70eV.txt "File structure(Left-to-right): Tab separated YXZTFigure SI6.bFile: "FigSI6b_EF.txt, FigSI6b_0p22eV.txt, FigSI6b_0p43eV.txt, FigSI6b_1p29eV.txt, FigSI6b_1p49eV.txt, FigSI6b_1p70eV.txt "File structure(Left-to-right): Tab separated YXZTFigure SI6.cFile: "FigSI6c_EF.txt, FigSI6c_0p22eV.txt, FigSI6c_0p43eV.txt, FigSI6c_1p29eV.txt, FigSI6c_1p49eV.txt, FigSI6c_1p70eV.txt "File structure(Left-to-right): Tab separated YXZT %%% Figure SI7 %%% Figure SI7.aFile: "FigSI7a.tif"LEED Image (Energy=20 eV), Sample: Pristine Fe3O4(001)Figure SI7.bFile: "FigSI7b.tif"LEED Image (Energy=20 eV), Sample: As-grown 26 ML Ni/Fe3O4(001) Figure SI7.cFile: "FigSI7c.tif"LEED Image (Energy=20 eV), Sample: Post-annealed 26 ML Ni/Fe3O4(001) %%% Figure SI8 %%% File: "FigSI8_XPS_and_UPS.txt, FigSI8_Fe3O4_DOS.txt, FigSI8_NiFe2O4_DOS.txt, FigSI8_Ni2FeO4_DOS.txt"Experiment: FigSI8_XPS_and_UPS.txtFile structure(Left-to-right): Tab separated YYX(Mg Ka) YYX(He Ia), where Y are the spectra taken from the pristine and post-annealed sample left to right, respectively, and X donate the binding energies.DOS (Fe3O4): FigSI8_Fe3O4_DOS.txt File structure: YYYX(TDOS) - YX(Gaussian-broadened TDOS) Broadening:0.5 eV(Y: Spin Tot, Y: Spin up, Y: Spin down, X: Energy) (X-offset: 4.943 eV)(Y: Spin Tot, X: Energy)  DOS (NiFe2O4): FigSI8_NiFe2O4_DOS.txt File structure: YYYX(TDOS) - YX(Gaussian-broadened TDOS) Broadening:0.5 eV(Y: Spin Tot, Y: Spin up, Y: Spin down, X: Energy) (X-offset: 5.343 eV)(Y: Spin Tot, X: Energy) DOS (NiFe2O4): FigSI8_Ni2FeO4_DOS.txt File structure: YYYX(TDOS) - YX(Gaussian-broadened TDOS) Broadening:0.5 eV(Y: Spin Tot, Y: Spin up, Y: Spin down, X: Energy) (X-offset: 5.593 eV)(Y: Spin Tot, X: Energy) %%% Figure SI9 %%% Figure SI9.aFile: "Fig9a.txt"File structure: YYYYYY1-YYYYYY2-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_octYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tetX: EnergyFigure SI9.bFile: "Fig9b.txt"File structure: YYYYYY1-YYYYYY2-YYYYYY3-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_octYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tetYYYYYY3 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Ni_octX: EnergyFigure SI9.cFile: "Fig9c.txt"File structure(Left-to-right): YYYYYY1-YYYYYY2-XYYYYYY1 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Fe_tetYYYYYY2 (Y: PDOS eg down, PDOS Tot down, PDOS t2g down, PDOS eg up, PDOS Tot up, PDOS t2g up) Coordination: Ni_octX: Energy %%% Figure SI10 %%% File: "FigSI10_010.txt,  FigSI10_110.txt, FigSI10_Energy.txt" File structure(Left-to-right): YY….YY (FigSI10_010.txt, FigSI10_110.txt) vs. X (FigSI10_Energy.txt)Parallel momentum range from k=0 Å-1 to k=1.83 Å-1.Plot type: EDC, Sample: Pristine Fe3O4(001), Crystal directions: [010] and [110]Note that the data presented in the manuscript were given with a Y-offset. %%% Figure SI11 %%% Figure SI11.a File: "Fig SI11a.txt"File structure(Left-to-right): Tab separated Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, X: Energy) (X-offset: 2 eV)Figure SI11.b File: "Fig SI11b.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Ni 2p Energy)Figure SI11.c File: "FigSI11c.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y: Pristine, X: Energy) (X-offset: 2.8 eV)Figure SI11.d File: "FigSI11d.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: Fe 2p Energy)Figure SI11.e File: "FigSI11e.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y: Pristine, X: Energy) (X-offset: 1.1 eV)Figure SI11.f File: "FigSI11f.txt"File structure(Left-to-right): Tab separated Y-Y-Y-Y-X(Y: 120 ML, Y:50 ML, Y: 10 ML, Y:Pristine, X: O 1s Energy)

opencc-by-4.0Dec 2020View details →

Data, Codes for 'Electronic Structure and Epitaxy of CdTe Shells on InSb Nanowires'

Measurement_Raw_data.zip:         Full Original Raw Data for all devices. Measurement summary.zip:         Measurement and fit method summary (in PPT). Simulation and Fit.zip:         Code for capacitance simulation and data fitting. Measurement Log.zip:          Word file contain all commends used in measurement and correspond results.         Data formats:     MTX:         A simple 2D/3D matrix format developed for Spyview (https://nsweb.tn.tudelft.nl/~gsteele/spyview/).     DAT:         Original plain-text tabular data.     SET:         Instrument settings.     PY:         Measurement scripts.

opencc-by-4.0Oct 2021View details →

Data of "Electronic Structure and Epitaxy of CdTe shells on InSb Nanowires"

This folder contains the figure data of "Data of "Electronic Structure and Epitaxy of CdTe shells on InSb Nanowires""

opencc-by-4.0Feb 2022View details →

Dataset for "Zinc Germanium Nitrides and Oxide Nitrides: The Influence of Oxygen on Electronic and Structural Properties."

Input files for the Quantum Espresso structure optimisations "*-relax.scf.in" and 12 x 12 x 12 MP-grid SCF "*-large-grid.scf.in" as well as lobster input files "*-lobsterin"

opencc-by-4.0May 2022View details →

Dataset for deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation

Dataset files of atomic structures and Hamiltonian matrices of graphene, MoS2, bilayer graphene and bilayer bismuthene. Please note that the DFT results in this dataset were calculated using OpenMX. This means that if you want to use a DeepH model trained on this dataset to calculate properties, you need to use the <a href="https://github.com/mzjb/overlap-only-OpenMX">overlap calculated using OpenMX</a>. The orbital information required for overlap calculations can be found in the <a href="https://www.nature.com/articles/s43588-022-00265-6">paper</a>.

dryad32/100

Inelastic scattering of electrons in water from first principles: Cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage

Modeling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure (MC-TS) codes used to assess biological damage, the energy loss function (ELF), from which cross sections are extracted, is derived from different semi-empirical optical models. Only recently have first ab initio results for the ELF and cross sections in water become available. For benchmarking purposes, in this work, we present ab initio linear-response time-dependent density functional theory calculations of the ELF of liquid water. We calculated the inelastic scattering cross sections, inelastic mean free paths, and electronic stopping power and compared our results with recent calculations and experimental data showing a good agreement. In addition, we provide an in-depth analysis of the contributions of different molecular orbitals, species, and orbital angular momenta to the total ELF. Moreover, we present single-differential cross sections computed for each molecular orbital channel, which should prove useful for MC-TS simulations.

opencc-zeroMay 2022View details →

Raw data for 'Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning'

Raw data from AIMS simulations and scripts for image generation for the paper "Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning": J. Chem. Phys. 2024.

All structures for electronic coupling

These optimized structures provided the correct active space, enabling us to perform the coupling calculations accurately.

Raw data: Electronic and Structural Property Comparison of a Novel vs. a Commercial Iridium-based OER Catalysts Enabled by Operando Ir L3-edge X-ray Absorption Spectroscopy

Raw data for the manuscript titled: Electronic and Structural Property Comparison of a Novel vs. a Commercial Iridium-based OER Catalysts Enabled by Operando Ir L3-edge X-ray Absorption Spectroscopy

Model-based Investigation of Electron Precipitation-driven Density Structures and their Effects on Auroral Scintillation

This folder contains the precipitation modeling results and the camera dataset used for this study. It also includes the details of the supplementary material cited in the text in sections 3 (table params), 3.1 (minimum total energy flux), 4.1 (minimum total energy flux), and 4.2 (density profiles for different characteristic energies).

opencc-by-4.0Jun 2024View details →

Data for PhD Thesis: "Chemical and electronic structure of Cu$_2$O, NiO, and Cu$_2$O-NiO combinatorial material libraries as hole-transport material for halide perovskite solar cells"

Here, the whole data measured during the PhD time of L. CW. Bodenstein-Dresler + Labbook is uploaded. T data in the "data"-folder was measured at HZB with XPS, UPS and IPES.    The PEYS and CPD and XRD data was measured by A. Kama at BIU.

opencc-by-4.0Jun 2024View details →

Electronic structure calculations for model furylfulgides

This dataset is intended as an attachment to the Response to the Reviewers for manuscript NJ-ART-10-2023-004752, submitted to the New Journal of Chemistry. Contents: 1. Vertical_excitation_spectra - This section of the dataset is related to the response to question 5 from Reviewer 1. It contains input and output files from the calculations of the excitation spectra of the Eα and the C isomers of the truncated furylfulgide (compound 2).  2. DFTB_SSR_based_NAMD_simulations - This section of the dataset is related to the response to question 9 from Reviewer 1. It contains the results of nonadiabatic molecular dynamics (NAMD) simulations of the photorelaxation process of furylfulgide tBu-1, carried out at the DFTB/SSR level of theory. The individual trajectories are located in the subdirectories run_0001, run_0002, etc.  • wrapper.cpp is the source code for the interface to DFTB+. At each time step of the simulation, the interface calls DFTB+ for the calculation of state energies, gradients, and the S1-S0 nonadiabatic coupling vector. It then parses the output files from DFTB+, and propagates the time evolution of the system. • The files initial_coordinates.xyz and initial_velocities specify the initial positions (in units of Angstrom) and velocities (in atomic units) of the nuclei. • The file control specifies the number of NAMD steps, the classical time step (in atomic units), the time step for the integration of the electronic time-dependent Schrödinger equation, the number of states, the initially occupied state, and the initial wavefunction coefficients • trajectory.xyz is the nuclear trajectory • energy.csv contains the energy of state S0, the energy of state S1, the energy of the occupied state, and the total energy during the simulation • coefficients.csv contains the wavefunction coefficients and the state populations during the trajectory