cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2bwjlc
title: CCDC 2171413: Experimental Crystal Structure Determination

description: Related Article: Yuta Kudoh, Kaori Fujii, Yoshifumi Kimura, Mao Minoura, Yoshihiro Matano|2022|J.Org.Chem.|87|10493|doi:10.1021/acs.joc.2c01107
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bwjmd
title: CCDC 2171414: Experimental Crystal Structure Determination

description: Related Article: Yuta Kudoh, Kaori Fujii, Yoshifumi Kimura, Mao Minoura, Yoshihiro Matano|2022|J.Org.Chem.|87|10493|doi:10.1021/acs.joc.2c01107
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bymlj
title: CCDC 2173428: Experimental Crystal Structure Determination

description: Related Article: Zhi-Qi Zhang, Yue-Qian Sang, Cheng-Qiang Wang, Peng Dai, Xiao-Song Xue, Jared L. Piper, Zhi-Hui Peng, Jun-An Ma, Fa-Guang Zhang, Jie Wu|2022|J.Am.Chem.Soc.|144|14288|doi:10.1021/jacs.2c05356
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29hd9j
title: CCDC 2129957: Experimental Crystal Structure Determination

description: Related Article: Shangpu Liu, Markus W. Heindl, Natalie Fehn, Sebastián Caicedo-Dávila, Lissa Eyre, Silva Maria Kronawitter, Jonathan Zerhoch, Stanislav Bodnar, Andrii Shcherbakov, Anna Stadlbauer, Gregor Kieslich, Ian D. Sharp, David A. Egger, Aras Kartouzian, Felix Deschler|2022|J.Am.Chem.Soc.|144|14079|doi:10.1021/jacs.2c01994
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bg6qr
title: CCDC 2158614: Experimental Crystal Structure Determination

description: Related Article: Upeksha Habarakada, Theerapoom Boonprab, Phimphaka Harding, Keith S. Murray, Wasinee Phonsri, Suzanne M. Neville, Manan Ahmed, David J. Harding|2022|Cryst.Growth Des.|22|4895|doi:10.1021/acs.cgd.2c00390
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2c0qw0
title: CCDC 2175452: Experimental Crystal Structure Determination

description: Related Article: Shangpu Liu, Markus W. Heindl, Natalie Fehn, Sebastián Caicedo-Dávila, Lissa Eyre, Silva Maria Kronawitter, Jonathan Zerhoch, Stanislav Bodnar, Andrii Shcherbakov, Anna Stadlbauer, Gregor Kieslich, Ian D. Sharp, David A. Egger, Aras Kartouzian, Felix Deschler|2022|J.Am.Chem.Soc.|144|14079|doi:10.1021/jacs.2c01994
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bg6st
title: CCDC 2158616: Experimental Crystal Structure Determination

description: Related Article: Upeksha Habarakada, Theerapoom Boonprab, Phimphaka Harding, Keith S. Murray, Wasinee Phonsri, Suzanne M. Neville, Manan Ahmed, David J. Harding|2022|Cryst.Growth Des.|22|4895|doi:10.1021/acs.cgd.2c00390
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bg6np
title: CCDC 2158612: Experimental Crystal Structure Determination

description: Related Article: Upeksha Habarakada, Theerapoom Boonprab, Phimphaka Harding, Keith S. Murray, Wasinee Phonsri, Suzanne M. Neville, Manan Ahmed, David J. Harding|2022|Cryst.Growth Des.|22|4895|doi:10.1021/acs.cgd.2c00390
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bg6tv
title: CCDC 2158617: Experimental Crystal Structure Determination

description: Related Article: Upeksha Habarakada, Theerapoom Boonprab, Phimphaka Harding, Keith S. Murray, Wasinee Phonsri, Suzanne M. Neville, Manan Ahmed, David J. Harding|2022|Cryst.Growth Des.|22|4895|doi:10.1021/acs.cgd.2c00390
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2c385y
title: CCDC 2177879: Experimental Crystal Structure Determination

description: Related Article: Zuzana Osifová, Robert Reiberger, Ivana Císařová, Aleš Machara, Martin Dračínský|2022|J.Org.Chem.|87|10309|doi:10.1021/acs.joc.2c01357
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2c386z
title: CCDC 2177880: Experimental Crystal Structure Determination

description: Related Article: Zuzana Osifová, Robert Reiberger, Ivana Císařová, Aleš Machara, Martin Dračínský|2022|J.Org.Chem.|87|10309|doi:10.1021/acs.joc.2c01357
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.34740/kaggle/dsv/4060738
title: Russian Invasion of Ukraine
DOI: 10.6084/m9.figshare.14038045
title: Long-term variability in deposited fine sediment and macroinvertebrate communities across different land-use intensities in a regional set of New Zealand rivers

description: Macroinvertebrate communities in running waters are commonly used as bioindicators of fine sediment pollution, but few studies evaluate impacts across multiple years. We used a 5-year dataset from 46 rivers in Southland, New Zealand to investigate the consistency of the relationship between deposited fine sediment and stream macroinvertebrates across three categories of agricultural land-use intensity (low, medium, and high). We also compared the performance of four widely used invertebrate stream health metrics and their recently developed sediment-specific counterparts. Linear and non-linear regressions were fitted and effect sizes were interpreted to identify biologically meaningful relationships (<i>r</i><sup>2</sup> ≥ 0.1). Sites within medium-intensity catchments showed the greatest number of such relationships (29 of 40 cases), compared to low- (8) or high-intensity catchments (23). Invertebrate metrics responded more frequently, and mostly negatively, to increasing sediment in medium- and high-intensity catchments. Overall, sediment-specific metrics performed better than their widely used counterparts. Our findings show that land-use intensity influences the multi-year dynamics of deposited fine sediment and the corresponding stream invertebrate responses. These temporal dynamics can be substantial and should be considered in future stream biomonitoring efforts.
DOI: 10.6084/m9.figshare.14038045.v1
title: Long-term variability in deposited fine sediment and macroinvertebrate communities across different land-use intensities in a regional set of New Zealand rivers

description: Macroinvertebrate communities in running waters are commonly used as bioindicators of fine sediment pollution, but few studies evaluate impacts across multiple years. We used a 5-year dataset from 46 rivers in Southland, New Zealand to investigate the consistency of the relationship between deposited fine sediment and stream macroinvertebrates across three categories of agricultural land-use intensity (low, medium, and high). We also compared the performance of four widely used invertebrate stream health metrics and their recently developed sediment-specific counterparts. Linear and non-linear regressions were fitted and effect sizes were interpreted to identify biologically meaningful relationships (<i>r</i><sup>2</sup> ≥ 0.1). Sites within medium-intensity catchments showed the greatest number of such relationships (29 of 40 cases), compared to low- (8) or high-intensity catchments (23). Invertebrate metrics responded more frequently, and mostly negatively, to increasing sediment in medium- and high-intensity catchments. Overall, sediment-specific metrics performed better than their widely used counterparts. Our findings show that land-use intensity influences the multi-year dynamics of deposited fine sediment and the corresponding stream invertebrate responses. These temporal dynamics can be substantial and should be considered in future stream biomonitoring efforts.
DOI: 10.6084/m9.figshare.14386509
title: Phylogeographic structure and historical demography of tarakihi (<i>Nemadactylus macropterus</i>) and king tarakihi (<i>Nemadactylus</i> n.sp.) in New Zealand

description: Tarakihi (<i>Nemadactylus macropterus</i>) is a demersal fish that supports valuable commercial, recreational, and customary fisheries in New Zealand. However, little is known about its stock structure. The population genetic structure, genetic diversity, and demographic history of <i>N. macropterus</i> were investigated using the hypervariable region one of the mitochondrial control region. 370 samples from 14 locations around New Zealand were collected. While weak genetic breaks were detected between Hawke’s Bay and East Northland and between the west and east coasts of South Island, no clear genetic structure was detected for the overall New Zealand area (Ф<sub>ST</sub> = 0.002, <i>P </i>= 0.18), indicative of a panmictic genetic structure. <i>N. macropterus</i> display a high level of genetic diversity and appear to have a historically large and stable population with a long evolutionary history. Bayesian skyline analysis indicates that the historic population has gone through two expansions, likely caused by repeated glacial cycles during the second half of the Pleistocene. The addition of 15 king tarakihi samples (<i>Nemadactylus</i> n.sp.) collected from the Three Kings Islands showed a clear genetic differentiation between the two morphotypes. These findings can inform the future management of <i>N. macropterus</i> and <i>N</i>. n.sp. to ensure a sustainable harvest.
DOI: 10.6084/m9.figshare.14386509.v1
title: Phylogeographic structure and historical demography of tarakihi (<i>Nemadactylus macropterus</i>) and king tarakihi (<i>Nemadactylus</i> n.sp.) in New Zealand

description: Tarakihi (<i>Nemadactylus macropterus</i>) is a demersal fish that supports valuable commercial, recreational, and customary fisheries in New Zealand. However, little is known about its stock structure. The population genetic structure, genetic diversity, and demographic history of <i>N. macropterus</i> were investigated using the hypervariable region one of the mitochondrial control region. 370 samples from 14 locations around New Zealand were collected. While weak genetic breaks were detected between Hawke’s Bay and East Northland and between the west and east coasts of South Island, no clear genetic structure was detected for the overall New Zealand area (Ф<sub>ST</sub> = 0.002, <i>P </i>= 0.18), indicative of a panmictic genetic structure. <i>N. macropterus</i> display a high level of genetic diversity and appear to have a historically large and stable population with a long evolutionary history. Bayesian skyline analysis indicates that the historic population has gone through two expansions, likely caused by repeated glacial cycles during the second half of the Pleistocene. The addition of 15 king tarakihi samples (<i>Nemadactylus</i> n.sp.) collected from the Three Kings Islands showed a clear genetic differentiation between the two morphotypes. These findings can inform the future management of <i>N. macropterus</i> and <i>N</i>. n.sp. to ensure a sustainable harvest.
DOI: 10.6084/m9.figshare.14138613
title: The sediment fluorescence–trophic level relationship: using water-extractable organic matter to assess past lake water quality in New Zealand

description: Lake sediments are the physical remnants of past allochthonous and autochthonous carbon and mineral inputs and therefore have the potential to illuminate both past terrestrial carbon cycling and within-lake biological productivity. However, there are currently no robust, rapid, and inexpensive methods to chemically characterise the organic matter (OM) components in lake sediments, which limits their utility for reconstructing past soil carbon export trends or trophic status. This study explores the use of 3D excitation–emission matrix (EEM) fluorescence spectroscopy of water extractable dissolved organic matter (WEDOM) from lake sediments as a method for reconstructing past soil dissolved organic matter (DOM) export and past lake water quality. Using contemporary lake sediments from 11 New Zealand lakes, we demonstrate that both overall WEDOM fluorescence and protein-like fluorescence intensity are strong functions of trophic status across lakes. We also demonstrate that protein-like fluorescence is a function of sedimentary total nitrogen concentrations in palaeo-sediments from a pristine, high-altitude lake (Adelaide Tarn). This approach has applications in the evaluation of the trophic status of infrequently monitored lakes and in palaeolimnology.
DOI: 10.6084/m9.figshare.14138613.v1
title: The sediment fluorescence–trophic level relationship: using water-extractable organic matter to assess past lake water quality in New Zealand

description: Lake sediments are the physical remnants of past allochthonous and autochthonous carbon and mineral inputs and therefore have the potential to illuminate both past terrestrial carbon cycling and within-lake biological productivity. However, there are currently no robust, rapid, and inexpensive methods to chemically characterise the organic matter (OM) components in lake sediments, which limits their utility for reconstructing past soil carbon export trends or trophic status. This study explores the use of 3D excitation–emission matrix (EEM) fluorescence spectroscopy of water extractable dissolved organic matter (WEDOM) from lake sediments as a method for reconstructing past soil dissolved organic matter (DOM) export and past lake water quality. Using contemporary lake sediments from 11 New Zealand lakes, we demonstrate that both overall WEDOM fluorescence and protein-like fluorescence intensity are strong functions of trophic status across lakes. We also demonstrate that protein-like fluorescence is a function of sedimentary total nitrogen concentrations in palaeo-sediments from a pristine, high-altitude lake (Adelaide Tarn). This approach has applications in the evaluation of the trophic status of infrequently monitored lakes and in palaeolimnology.
DOI: 10.26189/2mhc-w886
title: The voices of Single Older Adults during COVID-19: A rural Australian perspective and implications for Social Work
DOI: 10.25919/60tt-x362
title: SIMA voyage dataset, March-April 2018; Chiloe Sea, Chile

description: Oceanographic data (physical, chemical, biological) collected during a research voyage in the Chiloe Inland Sea (CIS) - North Patagoinal Fjord system, covering approximately 1900km in 14 days. Measurments include continuous and discrete sampling while underway and during repeat 'dawn-dusk' transects in fjords as well at at fixed stations throughout the CIS. Continuous measurements of surface water quality were collected by pumping water to a series of flow cells and wet chemistry instruments onboard the research vessel throughout the voyage. These continuous data require calibration based on discrete samples and include periodic data gaps due to equipment maintenance. Underway CTD profiles of the vertical water column were simultaneously conducted along much of the voyage track. Finally, vertical profiles for physical, chemical and optical measurements were collected via instrument cage casts at 42 stations throughout the CIS and fjords. Further details on equipment and data description are provided in the included voyage sampling summary.
DOI: 10.14469/hpc/10826
title: Oxetane to lactone conversion, with extra formic acid as proton transfer agent, IRC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10831
title: TetramethylOxetane to lactone conversion scan to couple ketone and alkene via CC, TS Def2-TZVPP, G = -578.083127

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10807
title: Oxetane to lactone conversion,wB97XD/Def2-TZVPP, GS NMR G = -420.943130

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10810
title: Oxetane to lactone conversion, wB97XD/Def2-TZVPP TS G = -420.863643 DG = 49.9

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10833
title: Oxetane to lactone conversion, CF3, wB97XD/Def2-TZVPP, IRC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10845
title: Oxetane to lactone conversion, with extra formic acid as proton transfer agent, retention, wB97XD/Def2-TZVPP, GS G = -610.725688

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10817
title: tetramethylOxetane to lactone conversion, wB97XD/Def2-TZVPP, TS G = -578.072539 DG = 28.7

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10819
title: Oxetane to lactone conversion, wB97XD/Def2-TZVPP TS G = -420.863643, IRC

description: Gaussian 16 (C01) calculation. To view IRC files, download and drop into a browser window
DOI: 10.14469/hpc/10828
title: Oxetane to lactone conversion, CF3, wB97XD/Def2-TZVPP, GS, G = -758.050166

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10839
title: Oxetane to lactone conversion, with extra formic acid as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -610.649290 DG = 47.9

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10822
title: Oxetane to lactone conversion, wB97XD/Def2-TZVPP TS G = -420.863643 STABLE wavefunction

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10824
title: Oxetane to lactone conversion, CF3, wB97XD/Def2-TZVPP, TS, G =-757.954007, DG = 60.3

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10827
title: Oxetane to lactone conversion, CH3, wB97XD/Def2-TZVPP, GS, G = -460.241534

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10829
title: tetramethylOxetane to lactone conversion, GS wB97XD/Def2-TZVPP, NMR, G = -578.118212

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10846
title: Oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-SVPP, IRC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10823
title: Oxetane to lactone conversion, with extra formic acid as proton transfer agent, TS, G = -609.909533

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10830
title: Oxetane to lactone conversion, CH3, wB97XD/Def2-TZVPP, TS, G = -460.180475 DG = 38.3

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/10847
title: Oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, GS iso G = -800.503940

description: Gaussian 16 (C01) calculation