cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.1132644.v2
title: Elucidation of hydrogen-release mechanism from methylamine in the presence of borane, alane, diborane, dialane, and borane–alane

description: The mechanisms of hydrogen release from methylamine with or without borane, alane, diborane, dialane, and borane–alane are theoretically explored. Geometries of stationary points are optimised at the MP2/aug-cc-pVDZ level and energy profiles are refined at the CCSD(T)/aug-cc-pVTZ level based on the second-order Møller–Plesset (MP2) optimised geometries. H<sub>2</sub> elimination is impossible from the unimolecular CH<sub>3</sub>NH<sub>2</sub> because of a high energy barrier. The results show that all catalysts can facilitate H<sub>2</sub> loss from CH<sub>3</sub>NH<sub>2</sub>. However, borane or alane has no real catalytic effect because the H<sub>2</sub> release is not preferred as compared with the B–N or Al–N bond cleavage once a corresponding adduct is formed. The diborane, dialane, and borane–alane will lead to a substantial reduction of energy barrier as a bifunctional catalyst. The similar and distinct points among various catalysts are compared. Hydrogen bond and six-membered ring formation are two crucial factors to decrease the energy barriers.
DOI: 10.6084/m9.figshare.1132644.v3
title: Elucidation of hydrogen-release mechanism from methylamine in the presence of borane, alane, diborane, dialane, and borane–alane

description: The mechanisms of hydrogen release from methylamine with or without borane, alane, diborane, dialane, and borane–alane are theoretically explored. Geometries of stationary points are optimised at the MP2/aug-cc-pVDZ level and energy profiles are refined at the CCSD(T)/aug-cc-pVTZ level based on the second-order Møller–Plesset (MP2) optimised geometries. H<sub>2</sub> elimination is impossible from the unimolecular CH<sub>3</sub>NH<sub>2</sub> because of a high energy barrier. The results show that all catalysts can facilitate H<sub>2</sub> loss from CH<sub>3</sub>NH<sub>2</sub>. However, borane or alane has no real catalytic effect because the H<sub>2</sub> release is not preferred as compared with the B–N or Al–N bond cleavage once a corresponding adduct is formed. The diborane, dialane, and borane–alane will lead to a substantial reduction of energy barrier as a bifunctional catalyst. The similar and distinct points among various catalysts are compared. Hydrogen bond and six-membered ring formation are two crucial factors to decrease the energy barriers.
DOI: 10.6084/m9.figshare.1132661
title: Zircon ages and Hf isotopic compositions of plutonic rocks from the Central Tianshan (Xinjiang, northwest China) and their significance for early to mid-Palaeozoic crustal evolution

description: We present new zircon ages and Hf-in-zircon isotopic data for plutonic rocks and review the crustal evolution of the Chinese Central Tianshan (Xinjiang, northwest China) in the early to mid-Palaeozoic. The Early Ordovician (ca. 475–473 Ma) granitoid rocks have zircon <i>ε<sub>Hf</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub> values either positive (+0.3 to +9.5) or negative (−6.0 to −12.9). This suggests significant addition of juvenile material to, and coeval crustal reworking of, the pre-existing continental crust that is fingerprinted by numerous Precambrian zircon xenocrysts. The Late Ordovician–Silurian (ca. 458–425 Ma) rocks can be assigned to two sub-episodes of magmatism: zircon from rocks of an earlier event (ca. 458–442 Ma) has negative zircon <i>ε<sub>Hf</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub> values (−6.3 to −13.1), indicating a predominantly crustal source; zircon from later events (ca. 434–425 Ma) has positive zircon <i>ε<sub>Hf</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub> values (+2.6 to +8.9) that reveal a predominantly juvenile magma source. The Early Devonian (ca. 410–404 Ma) rocks have near-zero zircon <i>ε<sub>Hf</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub> values, either slightly negative or positive (−1.4 to +3.5), whereas the Mid-Devonian rocks (ca. 393 Ma) have negative values (−11.2 to −14.8). The Late Devonian (ca. 368–361 Ma) granites are undeformed and are chemically similar to adakite but have relatively low negative whole-rock <i>ε<sub>Nd</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub>values (−2.4 to −5.3). We interpret the Early Ordovician to Mid-Devonian magmatic event to reflect combined juvenile crustal growth and crustal reworking processes via episodic mafic underplating and mantle–crust interaction. The Late Devonian episode may signify delamination of the over-thickened Chinese Central Tianshan crust.
DOI: 10.6084/m9.figshare.1132661.v1
title: Zircon ages and Hf isotopic compositions of plutonic rocks from the Central Tianshan (Xinjiang, northwest China) and their significance for early to mid-Palaeozoic crustal evolution

description: We present new zircon ages and Hf-in-zircon isotopic data for plutonic rocks and review the crustal evolution of the Chinese Central Tianshan (Xinjiang, northwest China) in the early to mid-Palaeozoic. The Early Ordovician (ca. 475–473 Ma) granitoid rocks have zircon <i>ε<sub>Hf</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub> values either positive (+0.3 to +9.5) or negative (−6.0 to −12.9). This suggests significant addition of juvenile material to, and coeval crustal reworking of, the pre-existing continental crust that is fingerprinted by numerous Precambrian zircon xenocrysts. The Late Ordovician–Silurian (ca. 458–425 Ma) rocks can be assigned to two sub-episodes of magmatism: zircon from rocks of an earlier event (ca. 458–442 Ma) has negative zircon <i>ε<sub>Hf</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub> values (−6.3 to −13.1), indicating a predominantly crustal source; zircon from later events (ca. 434–425 Ma) has positive zircon <i>ε<sub>Hf</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub> values (+2.6 to +8.9) that reveal a predominantly juvenile magma source. The Early Devonian (ca. 410–404 Ma) rocks have near-zero zircon <i>ε<sub>Hf</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub> values, either slightly negative or positive (−1.4 to +3.5), whereas the Mid-Devonian rocks (ca. 393 Ma) have negative values (−11.2 to −14.8). The Late Devonian (ca. 368–361 Ma) granites are undeformed and are chemically similar to adakite but have relatively low negative whole-rock <i>ε<sub>Nd</sub></i><sub>(</sub><i><sub>t</sub></i><sub>)</sub>values (−2.4 to −5.3). We interpret the Early Ordovician to Mid-Devonian magmatic event to reflect combined juvenile crustal growth and crustal reworking processes via episodic mafic underplating and mantle–crust interaction. The Late Devonian episode may signify delamination of the over-thickened Chinese Central Tianshan crust.
DOI: 10.6084/m9.figshare.1132668
title: Molecular dynamics studies on the NMR structures of rabbit prion protein wild type and mutants: surface electrostatic charge distributions

description: Prion diseases are invariably fatal and highly infectious neurodegenerative diseases that affect a wide variety of mammalian species such as sheep and goats, cattle, deer and elk, and humans. But for rabbits, studies have shown that they have a low susceptibility to be infected by prion diseases. This paper does molecular dynamics (MD) studies of rabbit NMR structures (of the wild type and its two mutants of two surface residues), in order to understand the specific mechanism of rabbit prion proteins (RaPrP<sup>C</sup>). Protein surface electrostatic charge distributions are specially focused to analyze the MD trajectories. This paper can conclude that surface electrostatic charge distributions indeed contribute to the structural stability of wild-type RaPrP<sup>C</sup>; this may be useful for the medicinal treatment of prion diseases.
DOI: 10.6084/m9.figshare.1132668.v1
title: Molecular dynamics studies on the NMR structures of rabbit prion protein wild type and mutants: surface electrostatic charge distributions

description: Prion diseases are invariably fatal and highly infectious neurodegenerative diseases that affect a wide variety of mammalian species such as sheep and goats, cattle, deer and elk, and humans. But for rabbits, studies have shown that they have a low susceptibility to be infected by prion diseases. This paper does molecular dynamics (MD) studies of rabbit NMR structures (of the wild type and its two mutants of two surface residues), in order to understand the specific mechanism of rabbit prion proteins (RaPrP<sup>C</sup>). Protein surface electrostatic charge distributions are specially focused to analyze the MD trajectories. This paper can conclude that surface electrostatic charge distributions indeed contribute to the structural stability of wild-type RaPrP<sup>C</sup>; this may be useful for the medicinal treatment of prion diseases.
DOI: 10.6084/m9.figshare.1132668.v3
title: Molecular dynamics studies on the NMR structures of rabbit prion protein wild type and mutants: surface electrostatic charge distributions

description: Prion diseases are invariably fatal and highly infectious neurodegenerative diseases that affect a wide variety of mammalian species such as sheep and goats, cattle, deer and elk, and humans. But for rabbits, studies have shown that they have a low susceptibility to be infected by prion diseases. This paper does molecular dynamics (MD) studies of rabbit NMR structures (of the wild type and its two mutants of two surface residues), in order to understand the specific mechanism of rabbit prion proteins (RaPrP<sup>C</sup>). Protein surface electrostatic charge distributions are specially focused to analyze the MD trajectories. This paper can conclude that surface electrostatic charge distributions indeed contribute to the structural stability of wild-type RaPrP<sup>C</sup>; this may be useful for the medicinal treatment of prion diseases.
DOI: 10.6084/m9.figshare.1132668.v2
title: Molecular dynamics studies on the NMR structures of rabbit prion protein wild type and mutants: surface electrostatic charge distributions

description: Prion diseases are invariably fatal and highly infectious neurodegenerative diseases that affect a wide variety of mammalian species such as sheep and goats, cattle, deer and elk, and humans. But for rabbits, studies have shown that they have a low susceptibility to be infected by prion diseases. This paper does molecular dynamics (MD) studies of rabbit NMR structures (of the wild type and its two mutants of two surface residues), in order to understand the specific mechanism of rabbit prion proteins (RaPrP<sup>C</sup>). Protein surface electrostatic charge distributions are specially focused to analyze the MD trajectories. This paper can conclude that surface electrostatic charge distributions indeed contribute to the structural stability of wild-type RaPrP<sup>C</sup>; this may be useful for the medicinal treatment of prion diseases.
DOI: 10.6084/m9.figshare.1136113
title: Mediating the Effects of Burnout on the Relationship between Anxiety Symptoms and Occupational Stress among Community Healthcare Workers in China A Cross-sectional Study

description: A cross-sectional survey was conducted in Liaoning Province, China from November to December 2012. Participants in this study were selected using multi-stages cluster sampling.We received effective responses from 1243 individuals (effective response rate, 70.95%)
DOI: 10.6084/m9.figshare.1144440
title: Table S3 Lignocellulose crystaline index (CrI) of raw materials in the five typical pairs of corn samples

description: a Percentage of the increased or decreased level between two samples of each pair: subtraction of two samples divided by low value;b Sample in the pair with relatively high (H) or low (L) or equal (E) biomass digestibility.
DOI: 10.6084/m9.figshare.1144440.v1
title: Table S3 Lignocellulose crystaline index (CrI) of raw materials in the five typical pairs of corn samples

description: a Percentage of the increased or decreased level between two samples of each pair: subtraction of two samples divided by low value;b Sample in the pair with relatively high (H) or low (L) or equal (E) biomass digestibility.
DOI: 10.6084/m9.figshare.1144441
title: Table S1. Variations of wall polymers and biomass digestibility in total 40 corn accessions.

description: ＃ Mean value ± SD (n = 40),＆ Minimum and maximum values.
DOI: 10.6084/m9.figshare.1144441.v1
title: Table S1. Variations of wall polymers and biomass digestibility in total 40 corn accessions.

description: ＃ Mean value ± SD (n = 40),＆ Minimum and maximum values.
DOI: 10.6084/m9.figshare.1144442
title: Table S2. Hexoses yields (% cellulose) released from enzymatic hydrolysis after NaOH and H2SO4 pretreatments in typical pairs of corn samples.

description: * and ** Significant difference between the two samples of each pair by t-test at p &lt; 0.05 and 0.01, respectively (n=3);a Sample at pair with relatively high (H) or low (L) or equal (E) biomass digestibility;b Ratio of two sample values at pair.
DOI: 10.6084/m9.figshare.1144442.v1
title: Table S2. Hexoses yields (% cellulose) released from enzymatic hydrolysis after NaOH and H2SO4 pretreatments in typical pairs of corn samples.

description: * and ** Significant difference between the two samples of each pair by t-test at p &lt; 0.05 and 0.01, respectively (n=3);a Sample at pair with relatively high (H) or low (L) or equal (E) biomass digestibility;b Ratio of two sample values at pair.
DOI: 10.6084/m9.figshare.1144443
title: Table S4. Monosaccharide composition of hemicelluloses.

description: a Percentage of the increased or decreased level between the two samples of each pair: subtraction of two samples divided by low value;b Sample in the pair with relatively high (H) or low (L) or equal (E) biomass digestibility;C ND – not detected.
DOI: 10.6084/m9.figshare.1144443.v1
title: Table S4. Monosaccharide composition of hemicelluloses.

description: a Percentage of the increased or decreased level between the two samples of each pair: subtraction of two samples divided by low value;b Sample in the pair with relatively high (H) or low (L) or equal (E) biomass digestibility;C ND – not detected.
DOI: 10.6084/m9.figshare.1144444
title: Table S5. Monomer composition of lignin.

description: a Percentage of the increased or decreased level between the two samples of each pair: subtraction of two samples divided by low value; b Sample in the pair with relatively high (H) or low (L) or equal (E) biomass digestibility.
DOI: 10.6084/m9.figshare.1144444.v1
title: Table S5. Monomer composition of lignin.

description: a Percentage of the increased or decreased level between the two samples of each pair: subtraction of two samples divided by low value; b Sample in the pair with relatively high (H) or low (L) or equal (E) biomass digestibility.
DOI: 10.6084/m9.figshare.1144445
title: Table S6. Correlation coefficients between lignocellulose CrI values and hexoses yields from enzymatic hydrolysis after various chemical pretreatments in the typical corn samples.

description: ** Indicated significant difference at p &lt; 0.01 level (n = 8).
DOI: 10.6084/m9.figshare.1144445.v1
title: Table S6. Correlation coefficients between lignocellulose CrI values and hexoses yields from enzymatic hydrolysis after various chemical pretreatments in the typical corn samples.

description: ** Indicated significant difference at p &lt; 0.01 level (n = 8).
DOI: 10.6084/m9.figshare.1144446
title: Table S7. Correlation coefficients between hemicellulosic Xyl/Ara ratios and hexoses yields from enzymatic hydrolysis after various chemical pretreatments in the typical corn samples.

description: * and ** Indicated significant difference at p &lt; 0.05 and 0.01, respectively (n=8).
DOI: 10.6084/m9.figshare.1144446.v1
title: Table S7. Correlation coefficients between hemicellulosic Xyl/Ara ratios and hexoses yields from enzymatic hydrolysis after various chemical pretreatments in the typical corn samples.

description: * and ** Indicated significant difference at p &lt; 0.05 and 0.01, respectively (n=8).
DOI: 10.6084/m9.figshare.1144447
title: Table S8. Correlation coefficients between monolignin ratios and hexoses yields from enzymatic hydrolysis after various chemical pretreatments in the typical corn samples.

description: * and ** Indicated significant difference at p &lt; 0.05 and 0.01, respectively (n=8).
DOI: 10.6084/m9.figshare.1144447.v1
title: Table S8. Correlation coefficients between monolignin ratios and hexoses yields from enzymatic hydrolysis after various chemical pretreatments in the typical corn samples.

description: * and ** Indicated significant difference at p &lt; 0.05 and 0.01, respectively (n=8).
DOI: 10.6084/m9.figshare.1145482
title: Biomass enzymatic saccharification is determined by the non-KOH-extractable wall polymer features that predominately affect cellulose crystallinity in corn

description: Corn is a major food crop with enormous biomass residues for biofuel production. Due to cell wall recalcitrance, it becomes essential to identify the key factors of lignocellulose on biomass saccharification. In this study, we examined total 40 corn accessions that displayed a diverse cell wall composition. Correlation analysis showed that cellulose and lignin levels negatively affected biomass digestibility after NaOH pretreatments at p &lt; 0.05 & 0.01, but hemicelluloses did not show any significant impact on hexoses yields. Comparative analysis of five standard pairs of corn samples indicated that cellulose and lignin should not be the major factors on biomass saccharification after pretreatments with NaOH and H2SO4 at three concentrations. Notably, despite that the non-KOH-extractable residues covered 12%-23% hemicelluloses and lignin of total biomass, their wall polymer features exhibited the predominant effects on biomass enzymatic hydrolysis including Ara substitution degree of xylan (reverse Xyl/Ara) and S/G ratio of lignin. Furthermore, the non-KOH-extractable polymer features could significantly affect lignocellulose crystallinity at p &lt; 0.05, leading to a high biomass digestibility. Hence, this study could suggest an optimal approach for genetic modification of plant cell walls in bioenergy corn.
DOI: 10.6084/m9.figshare.1145482.v1
title: Biomass enzymatic saccharification is determined by the non-KOH-extractable wall polymer features that predominately affect cellulose crystallinity in corn

description: Corn is a major food crop with enormous biomass residues for biofuel production. Due to cell wall recalcitrance, it becomes essential to identify the key factors of lignocellulose on biomass saccharification. In this study, we examined total 40 corn accessions that displayed a diverse cell wall composition. Correlation analysis showed that cellulose and lignin levels negatively affected biomass digestibility after NaOH pretreatments at p &lt; 0.05 & 0.01, but hemicelluloses did not show any significant impact on hexoses yields. Comparative analysis of five standard pairs of corn samples indicated that cellulose and lignin should not be the major factors on biomass saccharification after pretreatments with NaOH and H2SO4 at three concentrations. Notably, despite that the non-KOH-extractable residues covered 12%-23% hemicelluloses and lignin of total biomass, their wall polymer features exhibited the predominant effects on biomass enzymatic hydrolysis including Ara substitution degree of xylan (reverse Xyl/Ara) and S/G ratio of lignin. Furthermore, the non-KOH-extractable polymer features could significantly affect lignocellulose crystallinity at p &lt; 0.05, leading to a high biomass digestibility. Hence, this study could suggest an optimal approach for genetic modification of plant cell walls in bioenergy corn.
DOI: 10.6084/m9.figshare.1148890
title: Petrogenesis and geodynamic significance of the late Palaeozoic Dongwanzi Complex, North China Craton: constraints from petrological, geochemical, and Os-Nd-Sr isotopic data

description: The late Carboniferous Dongwanzi Complex in the northern North China Craton is composed of intrusive pyroxenite, hornblendite, gabbro, and syenite. The mafic-ultramafic rocks of the complex exhibit typical cumulate textures, curved-upward REE patterns, and variable contents of compatible elements, suggesting a cumulate origin. The syenite shows Sr-Nd isotopic ratios similar to the mafic-ultramafic complex and positive Eu anomalies in the chondrite-normalized REE patterns, suggesting that the syenite may represent residual melt after significant fractional crystallization of mafic melt. The mafic-ultramafic cumulates have low HREE abundance and high (Tb/Yb)<sub>N</sub> (2.5–4.2) and Dy/Yb ratios (&gt;2), indicating that they may have originated from melting of garnet peridotite in the mantle. The Dongwanzi Complex is characterized by a large variation in Sr-Nd isotopic composition, with <i>I</i><sub>Sr</sub> = 0.7035 to 0.7052 and <i>ε</i><sub>Nd</sub>(t) = −4.0 to +5.2, which may be accounted for by mixing melts of depleted asthenospheric and enriched lithospheric sources. The radiogenic Os isotopic compositions of the complex ((<sup>187</sup>Os/<sup>188</sup>Os)<sub>i</sub> = 0.1344 to 0.3090) suggest slight contamination by mafic lower crust (≤2.5% based on Os isotopic modelling). The Dongwanzi Complex exhibits arc-related whole-rock and mineral geochemical affinities, such as enrichment in LILE (e.g. Sr, Ba, K) and depletion in HFSE (e.g. Nb, Ta, Ti). The abundance of hornblende and high CaO contents (22–24 wt.%) of clinopyroxene suggest that the source was rich in H<sub>2</sub>O, probably due to the formation above a subduction zone. We conclude that the Dongwanzi Complex and the related crust–mantle interactions probably reflect formation in a back-arc extensional environment related to the subduction of the Palaeo-Asian Ocean beneath the northern margin of the North China Craton in late Palaeozoic time.
DOI: 10.6084/m9.figshare.1148890.v1
title: Petrogenesis and geodynamic significance of the late Palaeozoic Dongwanzi Complex, North China Craton: constraints from petrological, geochemical, and Os-Nd-Sr isotopic data

description: The late Carboniferous Dongwanzi Complex in the northern North China Craton is composed of intrusive pyroxenite, hornblendite, gabbro, and syenite. The mafic-ultramafic rocks of the complex exhibit typical cumulate textures, curved-upward REE patterns, and variable contents of compatible elements, suggesting a cumulate origin. The syenite shows Sr-Nd isotopic ratios similar to the mafic-ultramafic complex and positive Eu anomalies in the chondrite-normalized REE patterns, suggesting that the syenite may represent residual melt after significant fractional crystallization of mafic melt. The mafic-ultramafic cumulates have low HREE abundance and high (Tb/Yb)<sub>N</sub> (2.5–4.2) and Dy/Yb ratios (&gt;2), indicating that they may have originated from melting of garnet peridotite in the mantle. The Dongwanzi Complex is characterized by a large variation in Sr-Nd isotopic composition, with <i>I</i><sub>Sr</sub> = 0.7035 to 0.7052 and <i>ε</i><sub>Nd</sub>(t) = −4.0 to +5.2, which may be accounted for by mixing melts of depleted asthenospheric and enriched lithospheric sources. The radiogenic Os isotopic compositions of the complex ((<sup>187</sup>Os/<sup>188</sup>Os)<sub>i</sub> = 0.1344 to 0.3090) suggest slight contamination by mafic lower crust (≤2.5% based on Os isotopic modelling). The Dongwanzi Complex exhibits arc-related whole-rock and mineral geochemical affinities, such as enrichment in LILE (e.g. Sr, Ba, K) and depletion in HFSE (e.g. Nb, Ta, Ti). The abundance of hornblende and high CaO contents (22–24 wt.%) of clinopyroxene suggest that the source was rich in H<sub>2</sub>O, probably due to the formation above a subduction zone. We conclude that the Dongwanzi Complex and the related crust–mantle interactions probably reflect formation in a back-arc extensional environment related to the subduction of the Palaeo-Asian Ocean beneath the northern margin of the North China Craton in late Palaeozoic time.