cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720628
title: Materials Data on Ce2Ir7 by Materials Project

description: Ce2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.03–3.37 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.66–2.69 Å. In the second Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.66–3.08 Å. In the fourth Ir site, Ir is bonded in a 3-coordinate geometry to three equivalent Ce and nine Ir atoms. There are three shorter (2.66 Å) and two longer (2.69 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. Both Ir–Ce bond lengths are 3.33 Å. There are a spread of Ir–Ir bond distances ranging from 2.66–2.69 Å. In the sixth Ir site, Ir is bonded to four equivalent Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.66 Å. In the seventh Ir site, Ir is bonded to five Ce and seven Ir atoms to form distorted IrCe5Ir7 cuboctahedra that share corners with seventeen IrCe4Ir8 cuboctahedra, edges with eight IrCe4Ir8 cuboctahedra, and faces with fourteen IrCe6Ir6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Ir–Ir bond lengths. In the eighth Ir site, Ir is bonded to four Ce and eight Ir atoms to form IrCe4Ir8 cuboctahedra that share corners with sixteen IrCe5Ir7 cuboctahedra, edges with ten IrCe5Ir7 cuboctahedra, and faces with ten IrCe4Ir8 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ir–Ir bond lengths.
DOI: 10.14457/cu.the.2016.239
title: Mineralogy and petrography of skarn at Khao Lek, Amphoe Nong Bua, Changwat Nakhon Sawan

description: Khao Lek deposit is located at Amphoe Nong Bua, Changwat Nakhon Sawan. Skarn is better developed in limestone than volcanics protoliths. It shows mineralogical zonations represented by garnet skarn, pyroxene skarn, garnet-pyroxene, pyroxene-wollastonite. However, in volcanics protolith, pyroxene skarn is the only skarn type identified and it is characterized by pyroxene veinlets or pyroxene infilled vugs in volcanic unit mainly in the footwall. Mineralogically, skarn may vary within each skarn zone for example in garnet skarn in the western part of the zone is represented by dark brown, medium- to coarse-grained associated with calcite whereas, at the eastern part garnet is reddish brown to yellowish green closely associated with pyroxene. Skarn variation may reflect distance from intrusion or proximal to more distal. This is consistence with composition obtained from EPMA analyzes in which garnet at proximal has composition of spessartite-grossular-andradite series whereas, at the distal become andradite. These reflect source of fluid and type of protolith and proximal and distal from source intrusion. Similar to pyroxene where diopside represent pyroxene hosted in volcanic whereas, pyroxene hosted in or close to limestone protolith is represented by ferroaugite.Magnetite orebody is likely replacing the major endoskarn which was emplaced along NE-SW major fault as a dyke. This magnetite mineralization could well be formed during retrograde skarn formation. Retrograde skarn is better developed along major faults particularly the footwall (southwest of the pit). It characterized by epidote-chlorite ± calcite vein/veinlets. The skarn at Khao Lek can be classified as calcic skarn based on its mineralogy. When consider in terms of ore deposits that are hosted by skarns, this deposit can be classified as skarn deposit. It is classified as iron ± copper skarn deposit which is based on the dominant metal i.e., Cu, Au, Pb-Zn, Fe, Mo, W and Sn
DOI: 10.17188/1720629
title: Materials Data on CuH9C4NO6 by Materials Project

description: Cu(HCOO)2C2NH3O2(H2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four 1,3-dioxetan-2-amine molecules; eight hydrogen molecules; and two Cu(HCOO)2 sheets oriented in the (0, 0, 1) direction. In each Cu(HCOO)2 sheet, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Cu–O bond length. C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C1+ atom.
DOI: 10.14457/cu.the.2016.240
title: Bioactive compounds from the leaves of Murraya paniculata (L.) Jack

description: Murraya paniculata (L.) Jack is a tropical evergreen rounded shrub found in South and Southeast Asia, China and Australia. Recent phytochemical studies revealed a positive correlation between the traditional usage and several groups of active constituents in the class of coumarin, cinnamate, flavone and polyphenol. In this work, thirty-three compounds were isolated from the leaves of M. paniculata. 2,6,2′,6′-Tetramethoxy-4,4′-bis-(1,2-trans-2,3-epoxy-1-hydroxypropyl) biphenyl (20) and medioresinol (21) were reported for the first time as constituents in this plant. Antifeedant, insecticidal, repellent, antibacterial, antioxidant, anti-inflammatory and antihuman carbonic anhydrase II activities of some isolated compounds were investigated. The MeOH extract exhibited antifeedant activity against S. litura larva with 62% antifeedant index. Insecticidal activity of three main compounds, murrangatin acetate (5), auraptene (2) and phebalosin (3) exhibited the high percentage of larval mortality in range of 80-93%, together with good repellent activity. Only scopoletin (12) displayed moderate antioxidant activity with IC50 289 µg/mL. Nonetheless, all compounds did not show antibacterial and anti-inflammatory activity. Interestingly, murpaniculol (17) and octanoyl coumarin (35) inhibited the activity of human carbonic anhydrase II at the lowest concentration of &lt;0.032 µM.
DOI: 10.17188/1720630
title: Materials Data on PrBe13 by Materials Project

description: Be13Pr crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.15 Å. In the second Be site, Be is bonded to ten Be and two equivalent Pr atoms to form distorted BePr2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BePr2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.25–2.32 Å. Both Be–Pr bond lengths are 3.05 Å. Pr is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1720631
title: Materials Data on K2LiSbCl6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.14457/cu.the.2016.241
title: Method development for determination of genistein in jewel vine Derris scandens by electrochemical method

description: In this work, the in-house screen-printed electrochemical sensor consisted of three-electrode system was developed for genistein determination. A silver/silver chloride (Ag/AgCl) reference electrode, a carbon counter electrode and a carbon working electrode were prepared onto a 0.3 mm-thick plastic substrate by screen-printing of conductive ink through blocking stencil on a woven mesh. The dimension of the sensor 2.5×1.0 cm was received. Only 50 µL of sample solution was required on this device for the determination of genistein concentration by square wave voltammetry. The oxidation peak of genistein appeared with good response in acidic media at a potential of 0.6 V. Moreover, the signal was enhanced by mixing modifying material, cobalt(II) phthalocyanine and graphene, into the conductive carbon ink before screen-printing on a plastic substrate. Under optimized conditions, the linear range was found to be 2.5-150 µM and the detection limit was 1.5 µM for cobalt(II) phthalocyanine modified electrochemical sensor. For graphene modified electrochemical sensor, the linear range was found to be 1-200 µM and the detection limit was 1.0 µM. This proposed method was applied to determine genistein in jewel vine (Derris scandens), a Thai herbal medicine with anti-inflammatory activity, with satisfying results.
DOI: 10.17188/1720632
title: Materials Data on Sr2HoBiO6 by Materials Project

description: Sr2HoBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.05 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are two shorter (2.24 Å) and four longer (2.26 Å) Ho–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are four shorter (2.15 Å) and two longer (2.16 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ho3+, and one Bi5+ atom to form distorted corner-sharing OSr2HoBi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ho3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ho3+, and one Bi5+ atom.
DOI: 10.14457/cu.the.2016.242
title: Development of mathematical model representing dynamics of plasma generated from a plasma focus device

description: Plasma Focus (PF) device is known to be used as source of radiations and particles. It also has been used for materials surface modification. This research aims to investigate the dynamics of plasma generated by a standard UNU/ICTP PF device. More detailed microscopic modeling of the dynamics is attempted, which is different and can be complimentary to the widely used Lee model code. Lee model is considered to be a macroscopic model as it assumed that plasma behave as a thin solid cylinder that moves by Lorentz force. The Lorentz force is generated by the plasma current and the induced magnetic field from the discharge current where the circuit equation is used to represent the discharge characteristic. In this research, a software package is used to simulate the dynamics of plasma microscopically using finite element method. It considers geometry of PF, material properties, electromagnetic theory, plasma theory and input current characteristic for the finite element calculation. Both simulation results are compared with experimental results, where UNU/ICTP PF is operated with variable pressure of argon gas at 1.0, 1.5 and 2.0 mbar. Current factor and mass swept factor used by Lee model are found to be between 0.36-0.67 and 0.024-0.0365 respectively. The finite element simulation gives average current factor of 0.48-0.55. It is found to be varying with time. The finite element simulation also has shown that the density and the temperature of argon gas changes as plasma is moving along the electrodes. However, it has shown that not all argon gas is swept by the plasma which correspond to the assumption of mass swept factor applied in Lee model. In addition, the finite element simulation uses plasma processes to represent the behavior of the plasma generated by PF device microscopically, which allows graphical generation of plasma starting from breakdown phase to axial phase where Lee model cannot show. It has been demonstrated that a microscopic model can generate results and characteristics of plasma that are close to actual experiment. They also agree with the results from the macroscopic model based on Lee model code.
DOI: 10.17188/1720634
title: Materials Data on Rb2CuBiBr6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.14457/cu.the.2016.243
title: Development of urinary albumin detection kit

description: This work developed the colorimetric determination of bovine serum albumin (BSA) and creatinine in urine sample. The studied ranges are 0 – 30 mg/L for BSA and 0 – 3000 mg/L for creatinine. The layer-by-layer deposition technique (LbL) was used to modify the surface of cellulose acetate membrane (CA) for albumin and creatinine extraction via electrostatic interactions. The suitable polyelectrolyte pair used in this work was poly(diallyl dimethyl ammonium chloride (PDADMAC) and poly(sodium 4-styrenesulfonate) (PSS). For the albumin determination, BSA prepared in synthetic urine was diluted 4-fold with 5 mM pH 7 phosphate buffer and filtered through the modified membrane of which PDADMAC was the outermost layer. The adsorbed BSA on the membrane was eluted and detected with tetrabromophenol blue in Triton X-100 at pH 3, resulting in a change in the color of TBPB-BSA solution from yellow to green. The absorbance intensity was measured with a UV-Vis spectrophotometer at 625 nm. The relationship between the BSA concentration and the absorbance intensity was observed in the range of 2.5 – 7.5 mg/L with the detection limit of 0.47 mg/L. The recovery of albumin from samples was 81.2 – 106.9% and the relative standard deviation was 0.8 – 3.2%. For the creatinine determination, the modified membrane of which PSS was the outermost layer was used to extract creatinine. The adsorbed creatinine on membrane was detected with Jaffé reaction, forming a yellow-orange complex. The color intensity was monitored by Image J software. The linearity of this method was in the range of 0 – 100 mg/L and the limit of detection was found to be 3.53 mg/L. The recovery of creatinine from samples was found in the range of 102.2 – 103.3% and the relative standard deviation was less than 7.6%. Moreover, the color change from albumin and creatinine determination could be observed visually. Therefore, the proposed method could be applied to determine albumin and creatinine in urine samples by both colorimetric and naked eyes detection for the early diagnosis of kidney failure.
DOI: 10.17188/1720635
title: Materials Data on La2Cu2I by Materials Project

description: La2Cu2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent I atoms. There are three shorter (3.09 Å) and three longer (3.11 Å) La–Cu bond lengths. All La–I bond lengths are 3.52 Å. Cu is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.46 Å. I is bonded in a 6-coordinate geometry to six equivalent La atoms.
DOI: 10.14457/cu.the.2016.244
title: Synthesis of new furofuran lignans through nucleophilic substitution of samin

description: The semi-synthesis of fifty furofuran lignans having a bicyclo[3.3.0]octane skeleton starting from the naturally available sesamolin is described. Our methodology involved protonation of samin to generate oxocarbenium ion followed by the attack of three different nucleophiles, namely, phenolics (ArOH), thiols (RSH) and alcohols (ROH). This synthesis strategy provided diastereomeric products except for those synthesized from samin and alcohols. The mechanism of stereoselective formation was investigated by 1H NMR monitoring technique and computational calculation. The results revealed that the products were presumably formed through SN1-like mechanism by protonation of the hemiacetal center of samin to generate the corresponding oxocarbenium ion as the intermediate. Subsequent reaction of this oxocarbenium ion with the alcohols then led to the observed exo,exo-alkoxysamin either directly, or alternatively, by protonation of the endo,exo-alkoxysamin through the SN2-like transition state.
DOI: 10.17188/1720637
title: Materials Data on TaTeN by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.14457/cu.the.2016.245
title: Foraging behavior and food preference of Singapore ant Trichomyrmex destructor (Jerdon, 1851)

description: Foraging behavior and food preference of Trichomyrmex destructor were conducted during December 2014 – November 2015. The foraging activity of the ant peaked at 4 pm to 6 pm. Neither emergent time nor cessation time was influenced by sunrise-sunset times. Although Singapore ant tended to forage throughout the day, the ant activity during daytime was higher than the nighttime. The mean number of returning ants in foraging activity with bait (75.41 ± 3.18 ants/minute) was significantly higher than the regular foraging activity (31.44 ± 1.53 ants/minute). The mean number of ant foraging activity in the wet season (56.38 ± 2.37 ants/minute) was greater than the dry season (47.18 ± 3.22 ants/minute) in both conditions. Surface temperature and air temperature significantly influenced the ant foraging activity, while relative humidity was not significant. Species response curve results revealed that Singapore ants foraged in the wider physical ranges when bait was presented. The foraging distance of Singapore ant in the dry season (1.33 ± 0.16 m) was significantly greater than the wet season (0.76 ± 0.05 m). The ant generally preferred both carbohydrate and protein based baits throughout the year with seasonal difference in preference. During the dry season, protein baits were most preferred by ants, while carbohydrate baits were more preferred during the wet season. The mean number of ants trapped in the solid baits (34.73 ± 1.75 ants/trap) was significantly greater than the liquefied baits (14.41 ± 1.00 ants/trap). The ant abundance in the field condition showed the fluctuating pattern across the year but the ant abundance was slightly low during the dry season.
DOI: 10.17188/1720638
title: Materials Data on Ho2AgRu by Materials Project

description: Ho2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ag atoms. All Ho–Ru bond lengths are 3.03 Å. All Ho–Ag bond lengths are 3.03 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.14457/cu.the.2016.246
title: Preparation of chitosan beads containing and control releasing of saponin against golden apple snail Pomacea canaliculata

description: Chitosan beads have been prepared to contain and control the release of saponin which used to against golden apple snails. The morphology of chitosan beads were characterized by FTIR and SEM. The formation of chitosan beads have a regular spherical shape with regular size prepared by using 2% w/v of chitosan solution with mixed solution of 10%w/v sodium hydroxide, 1% w/v of sodium tripolyphosphated and 50% v/v of ethyl alcohol. Ten percentage of saponin (w/w) was loaded into chitosan matrix found that higher amount of saponin was released when compared with loading of 1% saponin (w/w). Furthermore, mixed tea seed meal in chitosan matrix with ratio of 1:3 w/w affected beads properties such as bigger bead sizes, rough surface and more water swelling that enhanced the amount of saponin release when compared with natural chitosan beads. Release behavior of saponin were studied in deionize water and calcium chloride solution, it was found that more release of saponin in deionized water. Moreover, toxic testing of saponin with other living animals in agriculture such as Nile Tilapia fish and Pomacea Canaliculata snails showed LC50 values of saponin to Nile Tilapia fish and P. Canaliculata snails were 2.13 ppm in 72 hours and 7.45 ppm in 96 hours. In addition, rice that treated saponin with concenetration of 10-50 ppm had been increase growing and high productivity. Summary it can be conclude that the mixture of chitosan and tea seed meal beads containing saponin have a potential to develop as molluscicide against golden apple snails with friendly environment.
DOI: 10.17188/1720639
title: Materials Data on HoSi2 by Materials Project

description: HoSi2 is hexagonal omega structure-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded to twelve Si atoms to form a mixture of edge and face-sharing HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 3.04–3.17 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ho and three Si atoms. There are two shorter (2.34 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ho and three Si atoms. Both Si–Si bond lengths are 2.34 Å.