Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
34
datasets available to search
ShareScore release 0.9.0
Dataset results
34 results for “external characters”
Evaluating the predictive character of the method of Constrained Geometries Simulate External Force with Density Functional Theory.
<p>## Abstract</p> <p>from [1]:</p> <p>Mechanochemistry is a fast-developing field of interdisciplinary research with a growing number of applications. Therefore, many theoretical methods have been developed to quickly predict the outcome of mechanically induced reactions. Constrained geometries simulate External Force (CoGEF) is one of the earlier methods in this field. It is easily implemented and can be conducted with most DFT codes. However, recently, we observed totally different predictions for model systems of epoxy resins in different conformations and with different density functionals. To better understand the conformational and functional dependence in typical CoGEF calculations we present a systematic evaluation of the CoGEF method for different model systems covering homolytic and heterolytic bond cleavage reactions, electrocyclic ring opening reactions and scission of non-covalent interactions in hydrogen-bond complexes. From our calculations we observe that many mechanochemical descriptors strongly depend on the functional used, however, a systematic trend exists for the relative maximum Force. In general, we observe that the CoGEF procedure is forcing the system to high energetic regions on the molecular potential energy profiles, which can lead to unexpected and uncorrelated predictions of mechanochemical reactions. This is questioning the true predictive character of the method.</p> <p> </p> <p>## Contact</p> <p>Christian R. Wick</p> <p>Friedrich-Alexander-University Erlangen-Nürnberg (FAU), Faculty of Science, Department of Physics, PULS Group, Interdisciplinary Center for Nanostructured Films (IZNF), Cauerstrasse 3, 91058, Germany</p> <p> </p> <p>## License</p> <p>Creative Commons Attribution 4.0 International</p> <p> </p> <p>## Context</p> <p>Dataset to paper [1]</p> <p> </p> <p>## Contents</p> <ul> <li>All COGEF trajectories in xyz format.</li> <li>All CoGEF distances and DFT Energies in csv format.</li> </ul> <p>The following DFT levels of theory were investigated:</p> <ul> <li>B3LYP/6-31G(d)</li> <li>B3LYP-D3BJ/def2-SVP</li> <li>BP86-D3/def2-SVP</li> <li>PBE1PBE/def2-SVP</li> <li>M06-D3/def2-SVP</li> </ul> <p> </p> <p>## Folder structure</p> <ul> <li>- compound_X : data set for compound number X (numbering corresponds to the numbering scheme in [1]) <ul> <li>the xyz trajectories follow the following naming convention: "DFT_method"_"unrestricted/restricted".xyz</li> <li>the csv files follow the naming convention: "DFT_method"_"unrestricted/restricted".xyz.csv</li> </ul> </li> </ul> <p>## Software</p> <p>### COGEFF calculations: COGEF.py v1.8.0</p> <p>Zenodo release:</p> <p>https://doi.org/10.5281/zenodo.7079733</p> <p>### DFT calculations:</p> <p>Gaussian 16 Rev B [2]</p> <p> </p> <p>## Funding</p> <p>This research was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - 377472739/GRK 2423/1-2019 FRASCAL.</p> <p><br> ## References</p> <p>[1] C. R. Wick, E. Topraksal, D. M. Smith, A.-S. Smith, "Evaluating the predictive character of the method of Constrained Geometries Simulate External Force with Density Functional Theory.", Forces in Mechanics, 9, 100143; doi:10.1016/j.finmec.2022.100143</p> <p>[2] Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; et al. Gaussian 16 Rev. B.01, 2016.</p>
Fig. 5. Mesoconius auristrigatus Enderlein, 1922, external characters. A, C in A revision of the genus Mesoconius Enderlein (Diptera, Micropezidae, Taeniapterinae)
Fig. 5. Mesoconius auristrigatus Enderlein, 1922, external characters. A, C. Living ♀♀, Ecuador. B. Head, ♀. D. Holotype, ♀, MNBG. E. Pleuron and base of abdomen to show orange katatergite.
Figs 18–19. Mythicomyiidae external characters. 18 in Annotated keys to the genera of African Bombylioidea (Diptera: Bombyliidae; Mythicomyiidae)
Figs 18–19. Mythicomyiidae external characters. 18. Cyrtosia obscuripes Loew, head, dorsal, showing inner eye indentation (arrow). 19. Glabellula sp., diagrammatic view of abdomen, dorsal, showing interruption of sclerotisation on tergum 2.
Figure 3 in Thalassarachna basteri (Acari, Halacaridae), description of external characters of larva, nymphs and adults and outline of discriminating characters of larvae
Figure 3. Thalassarachna basteri (Johnston, 1836). A–D, leg II, medial aspect. A - Larva. B - Protonymph. C - Deutonymph. D - Female. E–H, leg III, medial aspect. E - Larva. F - Protonymph. G - Deutonymph. H - Female. Scale = 50 µm
Figure 2 in Thalassarachna basteri (Acari, Halacaridae), description of external characters of larva, nymphs and adults and outline of discriminating characters of larvae
Figure 2. Thalassarachna basteri (Johnston, 1836), A - Gnathosoma, ventral aspect, larva. B - Gnathosoma, ventral aspect, female. C–F, palp, lateral aspect. C - Larva. D - Protonymph. E - Deutonymph. F - Female. G - Tarsus I, lateral aspect, larva (medial setae in broken line, medial claw omitted). H–K, leg I, medial aspect. H - Larva. I - Protonymph. J - Deutonymph. K - Female. (mxs-1, basal pair of maxillary setae; so, solenidion) Scale = 50 µm.
Figure 4. A–C in Thalassarachna basteri (Acari, Halacaridae), description of external characters of larva, nymphs and adults and outline of discriminating characters of larvae
Figure 4. A–C, Thalassarachna basteri (Johnston, 1836), leg IV, medial aspect. A - Protonymph. B - Deutonymph. C - Female. D–H, leg I of larva, medial aspect. D - Agaue sp. E - Agauopsis brevipalpus (Trouessart, 1889). F - Halacarellus balticus (Lohmann, 1889). G - Halacaropsis capuzina Bartsch, 1996. H - Halacarus sp. Scale = 50 µm
Figure 1 in Thalassarachna basteri (Acari, Halacaridae), description of external characters of larva, nymphs and adults and outline of discriminating characters of larvae
Figure 1. Thalassarachna basteri (Johnston, 1836), A–D, idiosoma, dorsal aspect. A - Larva. B - Protonymph. C - Deutonymph. D - Female. E - Left part of anterior epimeral plate with internal epimeral acetabulum, larva. F–I, idiosoma, ventral aspect. F - Larva. G - Protonymph. H - Deutonymph. I - Female. J - Genital plate with internal acetabula, protonymph. K - Left part of anterior epimeral plate with epimeral pore, protonymph. I - Integument (optical section) and epimeral pore, protonymph. M - Genital plate with internal acetabula, deutonymph. N - Genital opening with internal acetabula, female. (ap, apodeme; ca, canal; co, cornea; eac, epimeral acetabulum; ep, epimeral pore; gac, genital acetabulum(a); glp, gland pore; OC ocular plate. Double-lined scale = 100 µm; single-lined scale = 50 µm.
FIGURES 82–83. Fig. 82 in External egg structure of the Pentatomidae (Hemiptera: Heteroptera) and the search for characters with phylogenetic importance
FIGURES 82–83. Fig. 82. Most parsimonious tree (L = 63) in the analysis of the genus Nezara resulting from analysis under equal weighting of characters with 40 characters, six of which were egg characters. Fig. 83. Stric consensus of 10 most parsimonious trees (L = 104.493) of the Chinavia obstinata group resulting from analysis under equal weighting of characters with 45 characters, five of which were egg characters.
FIGURES 73–81 in External egg structure of the Pentatomidae (Hemiptera: Heteroptera) and the search for characters with phylogenetic importance
FIGURES 73–81. Eggs of the Pentatomidae viewed with SEM. Fig. 73. Serdia apicicornis Stål, detail of AMP. Figs. 74–76. Thoreyella maracaja Bernardes, Schwertner & Grazia. Fig. 74. Lateral view. Fig. 75. Anterior view. Fig. 76. Magnification of anterior pole, showing the AMP. Figs. 77–81. Capivaccius bufo Distant. Fig. 77. Anterior view. Fig. 78. Magnification of the lateral wall. Fig. 79. Magnification of anterior pole, showing the eclosion line and the AMP. Fig. 80. Detail of anterior pole. Fig. 81. Detail of AMP. Abbreviations: amp—aero-micropylar process, ec–eclosion line.
FIGURES 37–48 in External egg structure of the Pentatomidae (Hemiptera: Heteroptera) and the search for characters with phylogenetic importance
FIGURES 37–48. Eggs of the Pentatomidae viewed with SEM. Figs. 37 and 38. Euschistus (Lycipta) riograndensis Weiler & Grazia. Fig. 37. Magnification of the lateral wall. Fig. 38. Detail of the lateral wall, showing the AMP. Figs. 39–42. Euschistus (Mitripus) paranticus Grazia. Fig. 39. Lateral view. Fig. 40. Anterior view. Fig. 41. Magnification of anterior pole, showing the AMP. Fig. 42. Detail of AMP. Figs. 43–46. Mormidea cornicollis Stål. Fig. 43. Lateral view. Fig. 44. Anterior view. Fig. 45. Magnification of anterior pole. Fig. 46. Detail of AMP. Figs. 47 and 48. Chinavia armigera (Stål). Fig 47. Lateral view. Fig. 48. Anterior view. Abbreviations: amp–aero-micropylar process, lw–lateral wall.
FIGURES 1–12 in External egg structure of the Pentatomidae (Hemiptera: Heteroptera) and the search for characters with phylogenetic importance
FIGURES 1–12. Eggs of the Pentatomidae viewed with stereomicroscopy. Fig. 1. Podisus nigrispinus (Dallas), egg mass, anterior view. Fig. 2. Euschistus (Lycipta) riograndensis Weiler & Grazia, lateral view. Fig. 3. Euschistus (Mitripus) paranticus Grazia, lateral view. Figs. 4 and 5. Mormidea cornicollis Stål. Fig. 4. Newly laid eggs, anterior view. Fig. 5. Fertile eggs, anterior view. Fig. 6. Chinavia armigera (Stål), fertile eggs, anterior view. Fig. 7. Chinavia aseada (Rolston), lateral view. Fig. 8. Chinavia brasicola (Rolston), anterior view. Fig. 9. Chinavia runaspis (Dallas), anterior view. Fig. 10. Banasa induta Stål, lateral view. Fig. 11. Serdia apicicornis Stål, anterior view. Fig. 12. Thoreyella maracaja Bernardes, Schwertner & Grazia, lateral view. Scale bar = 1 mm.
FIGURES 25–36 in External egg structure of the Pentatomidae (Hemiptera: Heteroptera) and the search for characters with phylogenetic importance
FIGURES 25–36. Eggs of the Pentatomidae viewed with SEM. Fig. 25. Catulona pensa Rolston, detail of anterior pole, showing the AMP and the granulated area. Figs. 26–30. Dichelops (Diceraeus) furcatus (Fabricius). Fig. 26. Lateral view. Fig. 27. Anterior view. Fig. 28. Magnification of the lateral wall. Fig. 29. Magnification of anterior pole, showing the eclosion line and the AMP. Fig. 30. Detail of AMP. Figs. 31–35. Euschistus (Euschistus) heros (Fabricius). Fig. 31. Lateral view. Fig. 32. Anterior view. Fig. 33. Magnification of the lateral wall, showing the AMP. Fig. 34. Magnification of AMP, showing connector sheets (asterisks). Fig. 35. Detail of AMP surface. Fig. 36. Euschistus (Lycipta) riograndensis Weiler & Grazia, anterior view. Abbreviations: amp–aero-micropylar process, ec–eclosion line, ga–granulated area, lw–lateral wall.
FIGURES 49–60 in External egg structure of the Pentatomidae (Hemiptera: Heteroptera) and the search for characters with phylogenetic importance
FIGURES 49–60. Eggs of Chinavia spp. viewed with SEM. Figs. 49–51. Chinavia armigera (Stål). Fig. 49. Magnification of the lateral wall, showing the polygonal cells projected inward in a funnel. Fig. 50. Detail of the anterior pole. Fig. 51. Detail of the anterior pole, showing the eclosion line, the AMP, and the connector sheets (asterisks). Figs. 52–55. Chinavia aseada (Rolston). Fig. 52. Lateral view. Fig. 53. Anterior view. Fig. 54. Magnification of the lateral wall, showing the AMP and the connector sheets (asterisks). Fig. 55. Magnification of anterior pole, showing the eclosion line, the AMP, and the connector sheets (asterisks). Figs. 56–59. Chinavia brasicola (Rolston). Fig. 56. Lateral view. Fig. 57. Anterior view. Fig. 58. Magnification of the lateral wall, showing the AMP and the connector sheets (asterisks). Fig. 59. Magnification of anterior pole, showing the eclosion line and the AMP. Fig 60. Chinavia runaspis (Dallas), lateral view. Abbreviations: amp—aeromicropylar process, ec—eclosion line, lw—lateral wall.
FIGURES 13–24 in External egg structure of the Pentatomidae (Hemiptera: Heteroptera) and the search for characters with phylogenetic importance
FIGURES 13–24. Eggs of the Pentatomidae viewed with scanning electron microscopy (SEM). Figs. 13–17. Podisus distinctus (Stål). Fig. 13. Lateral view. Fig. 14. Anterior view. Fig. 15. Magnification of the lateral wall. Fig. 16. Magnification of anterior pole, showing the eclosion line and the aero-micropylar processes (AMP). Fig. 17. Detail of AMP. Figs. 18–22. Podisus nigrispinus (Dallas). Fig. 18. Lateral view. Fig. 19. Anterior view. Fig. 20. Magnification of the lateral wall. Fig. 21. Magnification of anterior pole, showing the eclosion line and the AMP. Fig. 22. Detail of AMP. Figs. 23 and 24. Catulona pensa Rolston. Fig. 23. Lateral view. Fig. 24. Anterior view. Abbreviations: amp–aero-micropylar process, ec–eclosion line.
FIGURES 61–72 in External egg structure of the Pentatomidae (Hemiptera: Heteroptera) and the search for characters with phylogenetic importance
FIGURES 61–72. Eggs of the Pentatomidae viewed with SEM. Figs. 61–65. Chinavia runaspis (Dallas). Fig. 61. Anterior view. Fig. 62. Magnification of anterior pole. Fig. 63. Magnification of the lateral wall, showing the eclosion line and the AMP. Fig. 64. Detail of AMP and connector sheets (asterisks). Fig. 65. Detail of AMP surface. Figs. 66–69. Banasa induta Stål. Fig. 66. Lateral view. Fig. 67. Anterior view. Fig. 68. Magnification of anterior pole, showing the AMP. Fig. 69. Detail of AMP surface. Figs. 70–72. Serdia apicicornis Stål. Fig 70. Lateral view. Fig. 71. Anterior view. Fig. 72. Magnification of the lateral wall, showing the eclosion line and the AMP. Abbreviations: amp—aero-micropylar process, ec—eclosion line, lw—lateral wall.
FIG. 9 in Development of external sexual characters in the deep-sea sponge-associated shrimp Spongicola japonica Kubo (Crustacea: Decapoda: Spongicolidae)
FIG. 9. Appearance of the external sexual characters related to CL in Spongicola japonica Kubo. Shaded parts indicate the observed characters.
FIGURES 1–9. Esexalata gen. n., external morphology. 1, 3, 4a, 5–9—E in A new genus and two new species of gelechiid moths (Lepidoptera, Gelechiidae, Gelechiinae) from the East Malaysia with unusual male secondary characters
FIGURES 1–9. Esexalata gen. n., external morphology. 1, 3, 4a, 5–9—E. beljaevi sp. n.: 1—adult, holotype, male; 3—head, basal part of antenna and labial palpus, paratype, female; 4a—magnified scapus, pedicellus and base of flagellum, ventral view; 5—basal part of ciliate flagellum in male, dorsal view; 6—ditto, ventral view; 7—wing-like structure and hair-pencil in male, dorsal view, enlarged; 8—wing-like structures folded crosswise on the thorax in male; 9—hair-pencil under lifted wing-like structure in male; 2, 4—E. natalyae sp. n.: 2—adult, holotype, male; 4—ciliate antenna in male. Scale bar for figures 1, 2—1 mm; for figure 7—0.5 mm. pd—pedicellus, sc—scapus.
FIGURE 8. A in Rediscovery of Chaetostomus setosus Boulenger 1887 (Siluriformes, Loricariidae), and assessment of the external characters used for determination of genera within the Chaetostoma group
FIGURE 8. A) Stairs Pattern, Chaetostoma guairense, MBUCV-V-21802, 108.8 mm SL, dorsal view. B) Hidden Pattern, Chaetostoma platyrhynchus, IAvH-P 5251 LS 58.10 mm SL, lateral view.
FIGURE 6. Claw Patterns. A in Rediscovery of Chaetostomus setosus Boulenger 1887 (Siluriformes, Loricariidae), and assessment of the external characters used for determination of genera within the Chaetostoma group
FIGURE 6. Claw Patterns. A) Chaetostoma marginatum, MEPN-4426, 117.9 mm SL, lateral view. B) Chaetostoma dermorhynchus, MEPN-10526, 100.4 mm SL, lateral view. C) Chaetostoma thomsoni, CAR-599, 72.8 mm SL, dorsolateral view. D) Chaetostoma cf. lineopunctatum, MEPN-13020, 100.3 mm SL, lateral view.
FIGURE 7. Spiny Patterns. A in Rediscovery of Chaetostomus setosus Boulenger 1887 (Siluriformes, Loricariidae), and assessment of the external characters used for determination of genera within the Chaetostoma group
FIGURE 7. Spiny Patterns. A) Chaetostoma microps group, Ecuador MEPN-18359, 57.5 mm SL, lateral view. B) Chaetostoma sovichthys, MBUCV-V-35624, 74.8 mm SL, dorsal view. C) Chaetostoma breve, MEPN-11160, 113.2 mm SL, lateral view.
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research 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.
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.
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.
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.
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.