cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/gclzbrqzkmrrok-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/2C20H28N4.Cu.F6P/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;;1-7(2,3,4,5)6/h2*8,11-15H,5-7,9-10H2,1-4H3;;/q;;+1;-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, MeCN-d3, ppm) δ = 164.4 (2C), 164.2 (2C), 148.6 (2C), 141.4 (2C), 137.9 (2C), 129.4 (2C), 128.0 (2C), 121.0 (2C), 119.8 (2C), 118.6 (2C), 49.5 (2C), 40.5 (8C), 33.0 (2C), 32.7 (2C), 26.8 (2C), 26.3 (2C), 26.1 (2C).
DOI: 10.14272/gclzbrqzkmrrok-uhfffaoysa-n.1
title: [Cu(TMG2cHexqu)2]PF6
title: InChI=1S/2C20H28N4.Cu.F6P/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;;1-7(2,3,4,5)6/h2*8,11-15H,5-7,9-10H2,1-4H3;;/q;;+1;-1

description: This dataset contains experimental data from a sample (InChI=1S/2C20H28N4.Cu.F6P/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;;1-7(2,3,4,5)6/h2*8,11-15H,5-7,9-10H2,1-4H3;;/q;;+1;-1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/xyxswfstlisvkt-uhfffaoysa-l.1
title: [Cu(TMG2cHexqu)2](OTf)2
title: InChI=1S/2C20H28N4.2CHF3O3S.Cu/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;2*2-1(3,4)8(5,6)7;/h2*8,11-15H,5-7,9-10H2,1-4H3;2*(H,5,6,7);/q;;;;+2/p-2

description: This dataset contains experimental data from a sample (InChI=1S/2C20H28N4.2CHF3O3S.Cu/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;2*2-1(3,4)8(5,6)7;/h2*8,11-15H,5-7,9-10H2,1-4H3;2*(H,5,6,7);/q;;;;+2/p-2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/xyxswfstlisvkt-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C20H28N4.2CHF3O3S.Cu/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;2*2-1(3,4)8(5,6)7;/h2*8,11-15H,5-7,9-10H2,1-4H3;2*(H,5,6,7);/q;;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3057 (w), 2945 (w), 2914 (w), 2849 (w), 1580 (m), 1567 (w), 1521 (m), 1504 (m), 1456 (m), 1448 (m), 1426 (m), 1417 (w), 1405 (s), 1384 (w), 1332 (m), 1320 (w), 1263 (vs), 1225 (s), 1179 (w), 1156 (s), 1144 (s), 1132 (s), 1096 (w), 1064 (w), 1030 (vs), 999 (m), 866 (s), 848 (w), 831 (m), 803 (w), 765 (m), 754 (m), 714 (w), 696 (m), 652 (w), 636 (vs), 572 (m), 541 (w), 516 (s) cm–1.
DOI: 10.14272/xyxswfstlisvkt-uhfffaoysa-l/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C20H28N4.2CHF3O3S.Cu/c2*1-23(2)20(24(3)4)22-18-12-8-11-16-13-14-17(21-19(16)18)15-9-6-5-7-10-15;2*2-1(3,4)8(5,6)7;/h2*8,11-15H,5-7,9-10H2,1-4H3;2*(H,5,6,7);/q;;;;+2/p-2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeCN): m/z (found) = 355.69534 (100 %), 356.19683 (46 %), 356.69511 (51 %), 357.19616 (21 %), 357.69761 (4 %), 358.19905 (&lt;1 %); m/z (calc.) = 355.69565 (100 %, 12C401H5663Cu14N82+), 356.19732 (43 %, 12C3913C1H5663Cu14N82+), 356.69474 (45 %, 12C401H5665Cu14N82+), 357.19642 (19 %, 12C3913C1H5665Cu14N82+), 357.69810 (4 %, 12C3813C21H5665Cu14N82+), 358.19978 (&lt;1 %, 12C3713C31H5665Cu14N82+).
DOI: 10.14272/jbxrxorxeobvks-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C16H20N4O2.Cu.F6P/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;;1-7(2,3,4,5)6/h2*6-10H,1-5H3;;/q;;+1;-1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2949 (w), 2874 (w), 1726 (m), 1592 (w), 1523 (s), 1497 (m), 1469 (m), 1451 (m), 1418 (m), 1392 (s), 1368 (m), 1348 (w), 1312 (w), 1280 (s), 1228 (m), 1192 (w), 1171 (w), 1149 (m), 1128 (s), 1096 (w), 1062 (w), 1017 (m), 985 (w), 904 (w), 875 (m), 831 (vs), 796 (s), 788 (s), 763 (vs), 699 (m), 661 (w), 636 (w), 604 (w), 579 (w), 556 (vs), 519 (w), 449 (w), 436 (w) cm–1.
DOI: 10.14272/jbxrxorxeobvks-uhfffaoysa-n.1
title: [Cu(TMG2Meequ)2]PF6
title: InChI=1S/2C16H20N4O2.Cu.F6P/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;;1-7(2,3,4,5)6/h2*6-10H,1-5H3;;/q;;+1;-1

description: This dataset contains experimental data from a sample (InChI=1S/2C16H20N4O2.Cu.F6P/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;;1-7(2,3,4,5)6/h2*6-10H,1-5H3;;/q;;+1;-1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/jbxrxorxeobvks-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/2C16H20N4O2.Cu.F6P/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;;1-7(2,3,4,5)6/h2*6-10H,1-5H3;;/q;;+1;-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, MeCN-d3, ppm) δ = 165.9 (2C), 163.8 (2C), 150.0 (2C), 143.0 (2C), 142.3 (2C), 138.2 (2C), 132.4 (2C), 130.8 (2C), 123.0 (2C), 119.1 (2C), 118.9 (2C), 53.2 (2C), 39.6 (8C).
DOI: 10.14272/jbxrxorxeobvks-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C16H20N4O2.Cu.F6P/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;;1-7(2,3,4,5)6/h2*6-10H,1-5H3;;/q;;+1;-1

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z (found) = 663.24609 (100 %), 664.24890 (38 %), 665.24500 (51 %), 666.24707 (16 %), 667.25055 (2 %); m/z (calc.) = 663.24630 (100 %, 12C321H4063Cu14N816O4+), 664.24966 (35 %, 12C3113C1H4063Cu14N816O4+), 665.24449 (45 %, 12C321H4065Cu14N816O4+), 666.24785 (15 %, 12C3113C1H4065Cu14N816O4+), 667.25120 (3 %, 12C3013C21H4065Cu14N816O4+).
DOI: 10.14272/jbxrxorxeobvks-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/2C16H20N4O2.Cu.F6P/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;;1-7(2,3,4,5)6/h2*6-10H,1-5H3;;/q;;+1;-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, MeCN-d3, ppm) δ = 8.48 (d, J = 8.6 Hz, 2H), 8.09 (d, J = 8.6 Hz, 2H), 7.61 (dd, J = 7.6 Hz, J = 8.1 Hz, 2H), 7.49 (dd, J = 1.2 Hz, J = 8.1 Hz, 2H), 6.86 (d, J = 7.6 Hz, 2H), 3.51 (s, 6H), 2.80 (s, 7H), 2.38 (s, 17H).
DOI: 10.14272/gqfhevhugunlcc-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C16H20N4O2.2BF4.Cu/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;2*2-1(3,4)5;/h2*6-10H,1-5H3;;;/q;;2*-1;+2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z (found) = 331.61806 (100 %), 332.11873 (66 %). 332.61696 (84 %), 333.11792 (31 %), 333.61917 (6 %); m/z (calc.) = 331.62288 (100 %, 12C321H4063Cu14N816O42+), 332.12455 (35 %, 12C3113C1H4063Cu14N816O42+), 332.62197 (45 %, 12C321H4065Cu14N816O42+), 333.12365 (15 %, 12C3113C1H4065Cu14N816O42+), 333.62533 (3 %, 12C3013C21H4065Cu14N816O42+).
DOI: 10.14272/gqfhevhugunlcc-uhfffaoysa-n.1
title: [Cu(TMG2Meequ)2](BF4)2
title: InChI=1S/2C16H20N4O2.2BF4.Cu/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;2*2-1(3,4)5;/h2*6-10H,1-5H3;;;/q;;2*-1;+2

description: This dataset contains experimental data from a sample (InChI=1S/2C16H20N4O2.2BF4.Cu/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;2*2-1(3,4)5;/h2*6-10H,1-5H3;;;/q;;2*-1;+2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/gqfhevhugunlcc-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C16H20N4O2.2BF4.Cu/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;2*2-1(3,4)5;/h2*6-10H,1-5H3;;;/q;;2*-1;+2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3631 (vw), 3556 (vw), 3123 (vw), 3073 (vw), 3017 (vw), 2938 (vw), 2892 (vw), 2792 (vw), 1690 (m), 1567 (w), 1521 (m), 1503 (w), 1461 (s), 1423 (w), 1401 (s), 1384 (w), 1346 (m), 1323 (vs), 1308 (s), 1273 (w), 1230 (w), 1205 (vw), 1164 (w), 1023 (vs), 963 (m), 927 (vw), 907 (vw), 865 (m), 854 (s), 825 (w), 812 (w), 793 (w), 764 (vs), 701 (w), 657 (w), 639 (w), 604 (vw), 581 (vw), 519 (m), 474 (w), 442 (w) cm–1.
DOI: 10.14272/umxpyyqowkeuhu-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C16H20N4O2.2CHF3O3S.Cu/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;2*2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;2*(H,5,6,7);/q;;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3535 (w), 2947 (w), 1696 (s), 1567 (m), 1520 (s), 1505 (m), 1461 (s), 1424 (w), 1401 (vs), 1383 (m), 1345 (m), 1325 (s), 1257 (vs), 1224 (vs), 1151 (vs), 1104 (m), 1067 (w), 1028 (vs), 968 (m), 928 (w), 910 (w), 867 (m), 854 (s), 824 (m), 811 (w), 794 (m), 766 (vs), 701 (m), 660 (w), 636 (vs), 573 (m), 517 (s), 475 (w), 445 (w) cm–1.
DOI: 10.14272/umxpyyqowkeuhu-uhfffaoysa-l.1
title: [Cu(TMG2Meequ)2](OTf)2
title: InChI=1S/2C16H20N4O2.2CHF3O3S.Cu/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;2*2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;2*(H,5,6,7);/q;;;;+2/p-2

description: This dataset contains experimental data from a sample (InChI=1S/2C16H20N4O2.2CHF3O3S.Cu/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;2*2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;2*(H,5,6,7);/q;;;;+2/p-2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/umxpyyqowkeuhu-uhfffaoysa-l/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C16H20N4O2.2CHF3O3S.Cu/c2*1-19(2)16(20(3)4)18-12-8-6-7-11-9-10-13(15(21)22-5)17-14(11)12;2*2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;2*(H,5,6,7);/q;;;;+2/p-2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z (found) = 331.62241 (100 %), 332.12391 (38 %), 332.62201 (50 %), 333.12320 (18 %), 333.62447 (3 %); m/z (calc.) = 331.62288 (100 %, 12C321H4063Cu14N816O42+), 332.12455 (35 %, 12C3113C1H4063Cu14N816O42+), 332.62197 (45 %, 12C321H4065Cu14N816O42+), 333.12365 (15 %, 12C3113C1H4065Cu14N816O42+), 333.62533 (3 %, 12C3013C21H4065Cu14N816O42+).
DOI: 10.15151/esrf-es-744174167
title: Quantifying the structural origin of the improved electrochemical performance of novel cathode materials for Li-ion batteries using XRD-CT

description: This proposal aims to observe and quantify the physicochemical characteristics of novel Li ion battery cathode materials (single crystal & concentration gradient) responsible for improved cycle retention and resistance to degradation versus current state of the art materials such as NMC811 (LiNi0.8Mn0.1Co0.1O2). To do this, we will study the materials in situ inside fresh and aged Li ion cells using X-ray diffraction computed tomography (XRD-CT) [1-4] at different length scales, spatially resolving the chemical structure as a function of depth within the cathode layer, down to single particle level. The improvements in performance are considered to relate to a reduction in side reactions and CEI formation, reduced strain and structural rearrangement, and reduced transition metal migration. Such processes are closely linked to the applied cut-off voltage and cycle number – this proposal seeks to directly quantify the structural origin of the improved electrochemical performance.
DOI: 10.14272/drqhctisplkmgr-uhfffaoysa-l/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C16H23N5.2CHF3O3S.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;2*2-1(3,4)8(5,6)7;/h2*7-11H,1-6H3;2*(H,5,6,7);/q;;;;+2/p-2

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) HRMS (ESI+, MeOH): m/z (found) = 316.65969 (100 %), 317.16104 (38 %), 317.65919 (49 %), 318.16027 (17 %), 318.66166 (3 %), 319.16302 (&lt;1 %); m/z (calc.) = 316.65960 (100 %, 12C321H4663Cu14N102+), 317.16127 (35 %, 12C3113C1H4663Cu14N102+), 317.65869 (45 %, 12C321H4665Cu14N102+), 318.16037 (15 %, 12C3113C1H4665Cu14N102+), 318.66205 (3 %, 12C3013C21H4665Cu14N102+), 319.16372 (&lt;1 %, 12C2913C31H4665Cu14N102+).
DOI: 10.14272/drqhctisplkmgr-uhfffaoysa-l.1
title: [Cu(TMG4NMe2qu)2](OTf)2
title: InChI=1S/2C16H23N5.2CHF3O3S.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;2*2-1(3,4)8(5,6)7;/h2*7-11H,1-6H3;2*(H,5,6,7);/q;;;;+2/p-2

description: This dataset contains experimental data from a sample (InChI=1S/2C16H23N5.2CHF3O3S.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;2*2-1(3,4)8(5,6)7;/h2*7-11H,1-6H3;2*(H,5,6,7);/q;;;;+2/p-2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/drqhctisplkmgr-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C16H23N5.2CHF3O3S.Cu/c2*1-19(2)14-10-11-17-15-12(14)8-7-9-13(15)18-16(20(3)4)21(5)6;2*2-1(3,4)8(5,6)7;/h2*7-11H,1-6H3;2*(H,5,6,7);/q;;;;+2/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2904 (w), 2871 (w), 1578 (m), 1559 (m), 1513 (s), 1468 (m), 1421 (s), 1402 (s), 1323 (s), 1298 (m), 1259 (vs), 1224 (s), 1209 (m), 1185 (w), 1145 (s), 1095 (w), 1064 (m), 1045 (w), 1030 (vs), 981 (s), 926 (m), 856 (m), 827 (m), 806 (s), 764 (m), 750 (s), 728 (m), 704 (m), 674 (w), 637 (vs), 582 (m), 571 (m), 559 (w), 538 (m), 518 (s) cm–1.
DOI: 10.14272/jzhzqrolcjlkjn-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/2C15H20N4.CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;(H,5,6,7);/q;;;+1/p-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, MeCN-d3, ppm) δ = 163.5 (2C), 156.4 (2C), 147.7 (2C), 141.9 (2C), 137.7 (2C), 128.9 (2C), 128.0 (2C), 124.0 (2C), 122.2 (q, 321.2 Hz, OTf), 119.7 (2C), 118.8 (2C), 39.4 (8C), 26.9 (2C).
DOI: 10.14272/jzhzqrolcjlkjn-uhfffaoysa-m/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/2C15H20N4.CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;(H,5,6,7);/q;;;+1/p-1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3062 (vw), 3010 (vw), 2927 (w), 2895 (w), 2873 (w), 2801 (vw), 1598 (w), 1563 (w), 1525 (vs), 1503 (m), 1471 (s), 1423 (s), 1413 (m), 1391 (s), 1346 (w), 1261 (vs), 1223 (s), 1138 (vs), 1097 (w), 1066 (w), 1029 (vs), 1004 (w), 930 (vw), 912 (w), 877 (w), 840 (m), 808 (w), 784 (w), 750 (s), 701 (w), 635 (vs), 585 (w), 571 (m), 538 (vw), 516 (vs), 497 (w), 483 (vw), 445 (w) cm–1.
DOI: 10.14272/jzhzqrolcjlkjn-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/2C15H20N4.CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;(H,5,6,7);/q;;;+1/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, MeCN-d3, ppm) δ = 8.26 (d, J = 8.4 Hz, 2H), 7.48 (dd, J = 7.1 Hz, J = 8.2 Hz, 2H), 7.45 (d, J = 8.4 Hz, 2H), 7.44 (dd, J = 1.8 Hz, J = 8.1 Hz, 2H), 6.84 (dd, J = 1.8 Hz, J = 7.0 Hz, 2H), 2.78 (s, 8H), 2.58 (s, 6H), 2.39 (s, 16H).
DOI: 10.14272/jzhzqrolcjlkjn-uhfffaoysa-m.1
title: [Cu(TMG2Mequ)2]OTf
title: InChI=1S/2C15H20N4.CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;(H,5,6,7);/q;;;+1/p-1

description: This dataset contains experimental data from a sample (InChI=1S/2C15H20N4.CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;(H,5,6,7);/q;;;+1/p-1). The datasets from the following experiments are available: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/jzhzqrolcjlkjn-uhfffaoysa-m/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/2C15H20N4.CHF3O3S.Cu/c2*1-11-9-10-12-7-6-8-13(14(12)16-11)17-15(18(2)3)19(4)5;2-1(3,4)8(5,6)7;/h2*6-10H,1-5H3;(H,5,6,7);/q;;;+1/p-1

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.5281/zenodo.5521374
title: Webis-ArgImages-21

description: Dataset accompanying the paper "Image Retrieval for Arguments Using Stance-Aware Query Expansion", published at ArgMining'21.
DOI: 10.5281/zenodo.5202934
title: Webis-ArgImages-21

description: Dataset accompanying the paper "Image Retrieval for Arguments Using Stance-Aware Query Expansion", published at ArgMining'21.
DOI: 10.5517/ccdc.csd.cc23jkdm
title: CCDC 1952330: Experimental Crystal Structure Determination

description: Related Article: Zhihai Wang, Yuxing Sun, Qinglin Zhang, Wanyong Pan, Tiantian Li, Yan Yin|2022|J.Org.Chem.|87|3329|doi:10.1021/acs.joc.1c02974
DOI: 10.5517/ccdc.csd.cc25m094
title: CCDC 2014265: Experimental Crystal Structure Determination

description: Related Article: Yafei Li, Huifen Pan, Yanhua Lu, Yanshu Luo, Yan Dang, Yalan Wang, Shengwang Xia, Yahong Li, Yuanzhi Xia|2022|Dalton Trans.|51|3616|doi:10.1039/D1DT03235F
DOI: 10.5517/ccdc.csd.cc25m0xr
title: CCDC 2014284: Experimental Crystal Structure Determination

description: Related Article: Yafei Li, Huifen Pan, Yanhua Lu, Yanshu Luo, Yan Dang, Yalan Wang, Shengwang Xia, Yahong Li, Yuanzhi Xia|2022|Dalton Trans.|51|3616|doi:10.1039/D1DT03235F
DOI: 10.5517/ccdc.csd.cc26gwq9
title: CCDC 2040101: Experimental Crystal Structure Determination

description: Related Article: Hong-Yan Mu, Ye-Hui Gao, Guang-Chao Cao, Jin-Yun Jiang, Hong-Bing Wang, Wei-Min Zhao|2022|Fitoterapia|158|105165|doi:10.1016/j.fitote.2022.105165
DOI: 10.5517/ccdc.csd.cc272rps
title: CCDC 2058235: Experimental Crystal Structure Determination

description: Related Article: Yang Liu, Yuchen Wang, Hui Yan, Hongyan Liu, Wenxiao Guo, Shufang Wang, Zhen Gao, Xia Li, Hongjie Zhu, Hongguo Hao, Daopeng Zhang, Fangna Dai|2022|Inorg.Chem.|61|3472|doi:10.1021/acs.inorgchem.1c03400
DOI: 10.6084/m9.figshare.17430137
title: Jurors_emotional_responses_CSA_testimony.csv

description: <b>Purpose: </b>This study aimed to understand mock jurors’ emotions in response to children’s testimony about alleged child sexual abuse (CSA), how emotions relate to case-related memory and objective verdict decisions, and whether there are identifiable profiles of emotional responding amongst jurors. <b>Methods: </b>Participants were 172 young adults acting as mock jurors (81% female; <i>M</i><sub>age</sub> <i>= </i>21.24 years, <i>SD </i>= 3.26). Emotions (i.e., anger, sadness, and disgust) were measured before (baseline) and after reading a transcript of a child’s CSA case testimony. Jurors reported on their moral outrage, responded to memory questions, and provided case decisions (i.e., verdict decision, verdict confidence, sentencing length), after reading the testimony.<b>Results: </b>Mock jurors experienced the highest increases in disgust, followed by anger, then sadness, after reading the child’s testimony. Memory for trial details was accurate on average (above 90%) and accuracy was associated with greater increases in disgust. A cluster analysis revealed two distinct profiles of mock juror emotion change such that individuals either had large changes across disgust, anger, and sadness (High Emotion Change group), or small changes across emotions (Low Emotion Change group). Those in the high emotion change group experienced greater moral outrage and recommended longer sentences (~13 years longer). <b>Conclusions: </b>CSA cases elicit a range of negative emotions in jurors and negative emotions predict more punitive decision-making, posing a concern for objectivity. Future research is necessary to identify effective interventions to reduce the biasing effect of emotions (particularly large increases in emotions from pre- to post-case) on juror decision-making.
DOI: 10.6084/m9.figshare.17430137.v1
title: Jurors_emotional_responses_CSA_testimony.csv

description: <b>Purpose: </b>This study aimed to understand mock jurors’ emotions in response to children’s testimony about alleged child sexual abuse (CSA), how emotions relate to case-related memory and objective verdict decisions, and whether there are identifiable profiles of emotional responding amongst jurors. <b>Methods: </b>Participants were 172 young adults acting as mock jurors (81% female; <i>M</i><sub>age</sub> <i>= </i>21.24 years, <i>SD </i>= 3.26). Emotions (i.e., anger, sadness, and disgust) were measured before (baseline) and after reading a transcript of a child’s CSA case testimony. Jurors reported on their moral outrage, responded to memory questions, and provided case decisions (i.e., verdict decision, verdict confidence, sentencing length), after reading the testimony.<b>Results: </b>Mock jurors experienced the highest increases in disgust, followed by anger, then sadness, after reading the child’s testimony. Memory for trial details was accurate on average (above 90%) and accuracy was associated with greater increases in disgust. A cluster analysis revealed two distinct profiles of mock juror emotion change such that individuals either had large changes across disgust, anger, and sadness (High Emotion Change group), or small changes across emotions (Low Emotion Change group). Those in the high emotion change group experienced greater moral outrage and recommended longer sentences (~13 years longer). <b>Conclusions: </b>CSA cases elicit a range of negative emotions in jurors and negative emotions predict more punitive decision-making, posing a concern for objectivity. Future research is necessary to identify effective interventions to reduce the biasing effect of emotions (particularly large increases in emotions from pre- to post-case) on juror decision-making.
DOI: 10.18419/darus-2123
title: Replication Data for: Distributing Higher-Dimensional Simulations Across Compute Systems: A Widely Distributed Combination Technique

description: Scripts to run the weak, strong and remote strong scaling tests described in "Distributing Higher-Dimensional Simulations Across Compute Systems: A Widely Distributed Combination Technique", as well as measurements obtained on the Machines HAWK and our Institute's epyc machine.