cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.10007384
title: Electron detachment dynamics of the iodide-guanine cluster: does ionization occur from the iodide or from guanine?

description: Laser photodissociation spectroscopy of the I<sup>‐</sup>·guanine complex has been conducted for the first time across the regions above the electron detachment threshold to explore the excited states and whether vertical ionisation occurs from the iodide or the nucleobase. The photofragment spectra reveal a prominent dipole-bound excited state (<b>I</b>) close to the calculated vertical electron detachment energy (∼4.0 eV) and a second excited (<b>II</b>) centred around 4.8 eV, which we assign to π-π* nucleobase-localised transitions. The ionic photofragments are identified as I<sup>‐</sup> and I<sup>‐</sup>·[G-H], with the later fragment being produced significantly more strongly than the former. Both photofragments are observed across the two excited states, with production of the iodide being attributed to internal conversion to the ground state followed by evaporation. We trace the formation of the I<sup>‐</sup>·[G-H] photofragment to initial vertical ionisation of guanine, followed by ejection of a proton. This two-step process is important as it follows known steps in radiation-induced damage to DNA, namely initial formation of a guanine radical cation which then forms a free radical [G-H] moiety through deprotonation. Production of the I<sup>‐</sup>·[G-H] photofragment is pronounced through <b>II</b> indicating that its formation is enhanced by coupling of the π-π* transitions to the electron detachment continuum.
DOI: 10.6084/m9.figshare.10007384.v1
title: Electron detachment dynamics of the iodide-guanine cluster: does ionization occur from the iodide or from guanine?

description: Laser photodissociation spectroscopy of the I<sup>‐</sup>·guanine complex has been conducted for the first time across the regions above the electron detachment threshold to explore the excited states and whether vertical ionisation occurs from the iodide or the nucleobase. The photofragment spectra reveal a prominent dipole-bound excited state (<b>I</b>) close to the calculated vertical electron detachment energy (∼4.0 eV) and a second excited (<b>II</b>) centred around 4.8 eV, which we assign to π-π* nucleobase-localised transitions. The ionic photofragments are identified as I<sup>‐</sup> and I<sup>‐</sup>·[G-H], with the later fragment being produced significantly more strongly than the former. Both photofragments are observed across the two excited states, with production of the iodide being attributed to internal conversion to the ground state followed by evaporation. We trace the formation of the I<sup>‐</sup>·[G-H] photofragment to initial vertical ionisation of guanine, followed by ejection of a proton. This two-step process is important as it follows known steps in radiation-induced damage to DNA, namely initial formation of a guanine radical cation which then forms a free radical [G-H] moiety through deprotonation. Production of the I<sup>‐</sup>·[G-H] photofragment is pronounced through <b>II</b> indicating that its formation is enhanced by coupling of the π-π* transitions to the electron detachment continuum.
DOI: 10.6084/m9.figshare.12362207.v1
title: Accurate determination of the enhancement factor <i>X</i> for the nuclear Schiff moment in <sup>205</sup>TlF molecule based on the four-component relativistic coupled-cluster theory

description: Studies of parity (<i>P</i>) and time-reversal (<i>T</i>) symmetry violations using molecules are important and attractive because they are complementary to the high-energy tests of physics beyond the Standard Model of elementary particles. The focus of our present work is to surpass the current accuracies of the quantity <i>X</i>, an enhancement factor for the nuclear Schiff moment (<i>Q</i>), and the nucleon electric dipole moments for the <sup>205</sup>TlF molecule. We obtain <i>X</i> = 6856 a.u. using a relativistic coupled-cluster singles and doubles and perturbative triples (CCSD(T)) approach. This new value of <i>X</i> improves the upper limits for <i>Q</i> and the proton EDM by about ten percent over the previous ones.
DOI: 10.6084/m9.figshare.12854505
title: Ring-opening pathway of 2, 4, 6-trichlorophenol initiated by OH radical: an insight from first principle study

description: Ring-opening studies of Chlorophenols (CPs) are an important issue to recognise the various end degradation products which may affect the environment and human health. Therefore, here we have explored the ring-opening pathway of 2, 4, 6-trichlorophenol (2, 4, 6-TCP) initiated by OH radical using quantum chemical investigations. Electronic structures and frequencies of all species of the titled reaction are obtained from the density functional theory method using M06-2X functional along with a 6-311++G(d,p) basis set. We have further performed energetic calculations of all optimised species using the CCSD(T) coupled-cluster method combined with the same basis set to achieve more accurate energy values. The full degradation pathway of 2, 4, 6-TCP + <sup>•</sup>OH reaction is shown by potential energy diagram at 298 K and 1 atm. The values of standard enthalpy change (Δ<sub>r</sub>H<sup>0</sup>) and Gibbs free energy change (Δ<sub>r</sub>G<sup>0</sup>) of all the reaction steps involved in the ring-opening pathway are also reported herein. From the energy calculations, we found that chloroethyne (HC≡CCl), carbon dioxide (CO<sub>2</sub>) and C(Cl)O<sup>•</sup> radical are the end degradation products in the ring-opening pathway.
DOI: 10.6084/m9.figshare.12362207
title: Accurate determination of the enhancement factor <i>X</i> for the nuclear Schiff moment in <sup>205</sup>TlF molecule based on the four-component relativistic coupled-cluster theory

description: Studies of parity (<i>P</i>) and time-reversal (<i>T</i>) symmetry violations using molecules are important and attractive because they are complementary to the high-energy tests of physics beyond the Standard Model of elementary particles. The focus of our present work is to surpass the current accuracies of the quantity <i>X</i>, an enhancement factor for the nuclear Schiff moment (<i>Q</i>), and the nucleon electric dipole moments for the <sup>205</sup>TlF molecule. We obtain <i>X</i> = 6856 a.u. using a relativistic coupled-cluster singles and doubles and perturbative triples (CCSD(T)) approach. This new value of <i>X</i> improves the upper limits for <i>Q</i> and the proton EDM by about ten percent over the previous ones.
DOI: 10.6084/m9.figshare.12854505.v1
title: Ring-opening pathway of 2, 4, 6-trichlorophenol initiated by OH radical: an insight from first principle study

description: Ring-opening studies of Chlorophenols (CPs) are an important issue to recognise the various end degradation products which may affect the environment and human health. Therefore, here we have explored the ring-opening pathway of 2, 4, 6-trichlorophenol (2, 4, 6-TCP) initiated by OH radical using quantum chemical investigations. Electronic structures and frequencies of all species of the titled reaction are obtained from the density functional theory method using M06-2X functional along with a 6-311++G(d,p) basis set. We have further performed energetic calculations of all optimised species using the CCSD(T) coupled-cluster method combined with the same basis set to achieve more accurate energy values. The full degradation pathway of 2, 4, 6-TCP + <sup>•</sup>OH reaction is shown by potential energy diagram at 298 K and 1 atm. The values of standard enthalpy change (Δ<sub>r</sub>H<sup>0</sup>) and Gibbs free energy change (Δ<sub>r</sub>G<sup>0</sup>) of all the reaction steps involved in the ring-opening pathway are also reported herein. From the energy calculations, we found that chloroethyne (HC≡CCl), carbon dioxide (CO<sub>2</sub>) and C(Cl)O<sup>•</sup> radical are the end degradation products in the ring-opening pathway.
DOI: 10.6084/m9.figshare.13487551.v1
title: Study based on docking of antimicrobial activity and fluorescence behavior of ammonium salt of diisopropyl dithiophosphate, <i>O</i>,<i>O</i>′- diisopropanediyl <i>S</i>-(<i>N</i>-phthalimido methyl) and zinc diisopropyl dithiophosphates

description: The ammonium salt of diisopropyl dithiophosphate (<b>A1</b>), <i>O</i>,<i>O</i>′- diisopropanediyl <i>S</i>-(<i>N</i>-phthalimido methyl) dithiophosphate (<b>L1</b>) and zinc diisopropyl dithiophosphate (<b>L2</b>) were isolated in non-aqueous medium and well-characterized by UV–visible spectroscopy, infrared (IR) spectroscopy, NMR (<sup>1</sup>H, <sup>13</sup>C and <sup>31</sup>P) spectra and single-crystal X-ray diffraction analysis. The isopropyl group attached to the metal in compound <b>L2</b> functions as the inter- and intra-chelating group which deviate slightly from planarity with the metal atoms. The central eight-membered ring possesses the “cradle” configuration. The fluorescence spectra of the three compounds <b>A1</b>, <b>L1</b> and <b>L2</b> were compared and it was observed that derivatives show excitation due to electron-donor and -acceptor groups. The intramolecular charge transfer (ICT) occurs from P = S to one of the C = O groups in the phthalimide ring and thiophosphate when these molecules are excited electronically in a polar solvent and, therefore, ICT state displays a fluorescence property. The molecular docking study was also carried out for the three compounds. Based on docking studies, a zinc-based metal complex of isopropyl dithiophosphate showed good antifungal activity whereas phthalimide-based isopropyl dithiophosphate derivative showed better antibacterial activity.
DOI: 10.6084/m9.figshare.13487551
title: Study based on docking of antimicrobial activity and fluorescence behavior of ammonium salt of diisopropyl dithiophosphate, <i>O</i>,<i>O</i>′- diisopropanediyl <i>S</i>-(<i>N</i>-phthalimido methyl) and zinc diisopropyl dithiophosphates

description: The ammonium salt of diisopropyl dithiophosphate (<b>A1</b>), <i>O</i>,<i>O</i>′- diisopropanediyl <i>S</i>-(<i>N</i>-phthalimido methyl) dithiophosphate (<b>L1</b>) and zinc diisopropyl dithiophosphate (<b>L2</b>) were isolated in non-aqueous medium and well-characterized by UV–visible spectroscopy, infrared (IR) spectroscopy, NMR (<sup>1</sup>H, <sup>13</sup>C and <sup>31</sup>P) spectra and single-crystal X-ray diffraction analysis. The isopropyl group attached to the metal in compound <b>L2</b> functions as the inter- and intra-chelating group which deviate slightly from planarity with the metal atoms. The central eight-membered ring possesses the “cradle” configuration. The fluorescence spectra of the three compounds <b>A1</b>, <b>L1</b> and <b>L2</b> were compared and it was observed that derivatives show excitation due to electron-donor and -acceptor groups. The intramolecular charge transfer (ICT) occurs from P = S to one of the C = O groups in the phthalimide ring and thiophosphate when these molecules are excited electronically in a polar solvent and, therefore, ICT state displays a fluorescence property. The molecular docking study was also carried out for the three compounds. Based on docking studies, a zinc-based metal complex of isopropyl dithiophosphate showed good antifungal activity whereas phthalimide-based isopropyl dithiophosphate derivative showed better antibacterial activity.
DOI: 10.25345/c5kb9n
title: MassIVE MSV000087083 - GNPS serratia mode negatif for annotation IHU new
title: Creation of a Molecular network for the annotation of the metabolome of serratia sp et espacialy for QS metabolite like HSL or other
DOI: 10.5281/zenodo.3939432
title: IODP Expedition 307, Hole U1316C - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: IODP Expedition 307: Porcupine Basin Carbonate Mounds
DOI: 10.5281/zenodo.3939431
title: IODP Expedition 307, Hole U1316C - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: IODP Expedition 307: Porcupine Basin Carbonate Mounds
DOI: 10.5281/zenodo.3939434
title: IODP Expedition 307, Hole U1317D - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: IODP Expedition 307: Porcupine Basin Carbonate Mounds
DOI: 10.5281/zenodo.3939433
title: IODP Expedition 307, Hole U1317D - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: IODP Expedition 307: Porcupine Basin Carbonate Mounds
DOI: 10.5281/zenodo.4609275
title: Ethics in Sexting Survey

description: Data set
DOI: 10.5281/zenodo.4609274
title: Ethics in Sexting Survey

description: Data set
DOI: 10.5281/zenodo.3939436
title: IODP Expedition 307, Hole U1318B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: IODP Expedition 307: Porcupine Basin Carbonate Mounds
DOI: 10.5281/zenodo.3939435
title: IODP Expedition 307, Hole U1318B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: IODP Expedition 307: Porcupine Basin Carbonate Mounds
DOI: 10.23729/c5c46f20-264f-4d56-ac99-a7c14714f4ae
title: X-ray diffraction frames of MFE1 in complex with 3mM 3ketodecanoyl-CoA and NAD+ (PDB code : 6Z5F)

description: The dataset contains 2100 X-ray diffraction frames from a crystal of rat peroxisomal Multifunctional enzyme type-1 (MFE1) co-crystallised with CoA and NAD+ the crystals was soaked with 3mM 3ketodecanoyl-CoA and NAD+ . Also the processed scaled and unmerged files are also present in a separate folder.
DOI: 10.17870/bathspa.12465524.v1
title: A film about a city - Exhibitions

description: <i>A film about a city</i> consists of a number of architecture models placed on tables, each recreating a partial narrative of an imaginary city, part autobiographical, part fictional, that reflected idiosyncrasies of city life and public space.<br><br>This item contains information about exhibitions in which<i> A film about a city </i>was shown. These exhibitions were:<br><br><i>An almost identical copy</i> at Carroll/Fletcher, London, UK 24th April-30th May, 2015<br><br><i>Some Things are Undesigned</i> at von Bartha, Basel, Switzerland 7th November 2015 - 23rd January 2016<br><br><i>Other Plans</i> Gallery Vera Cortes, Lisbon, Portugal, 27th January - 11th March 2017<br>Used with permission.<br><b>The work is under copyright and may not be used without permission. Use of this repository acknowledges cooperation with its policies and relevant copyright law. </b><br>
DOI: 10.34740/kaggle/dsv/2047633
title: Skin Wrinkles vs Non-Wrinkles
DOI: 10.17870/bathspa.12264209.v1
title: A film about a city - Exhibition Photophraphy

description: <i>A film about a city</i> consists of a number of architecture models placed on tables, each recreating a partial narrative of an imaginary city, part autobiographical, part fictional, that reflected idiosyncrasies of city life and public space.<br>This item contains images of the architecture models that make up<i> A film about a city</i>. The images were taken while <i>A film about a city</i> was being exhibited at Gallery Vera Cortes, Lisbon, Portugal in 2017.<br><br>Photographs by John Wood and Paul Harrison; used with permission.<br><br><b>This work is under copyright and may not be used without permission. Use of this repository acknowledges cooperation with its policies and relevant copyright law.</b>
DOI: 10.6084/m9.figshare.12901684
title: New Y-shaped structures of tetra-gold cation clusters stabilised by absorption of oxygen molecules

description: Theoretically calculated research studies of oxygen absorption on gold cluster surface were used to simulate chemical reactions on the surfaces of gold nanoparticles. Low-energy conformational structures of tetra-nuclear gold cluster complexes with multiple oxygen molecule ligands, Au<sub>4</sub>(O<sub>2</sub>)<i><sub>n</sub></i><sup>+</sup> (<i>n</i> = 1∼4), were theoretically investigated by the DFT calculations with long-range-corrected hybridisation functional CAM-B3LYP. In addition to known low-energy structures with tetragonal four-gold core, new low-energy isomers with Y-shaped four-gold core were revealed to be stable. The rationality of new structures was confirmed by the agreement of calculated infrared vibrational spectra with experimental results. The findings of new structures successfully interpreted the features of the vibrational spectra of this series of clusters. <b>Highlights:</b>New low-energy complex structures, containing a Y-shaped four-gold core, are stabilised by absorption of oxygen molecules and possess large first dissociation energy of oxygen molecule.The O–O stretching fundamental frequency of the Au–O–O–Au tetragon in the complexes with the Y-shaped four-gold core is found to be the origin of experimental vibrational absorption at about 1250 cm<sup>−1</sup>.Sum frequency of the stretching vibrations of the Au–O bond and the O–O bond is responsible for absorption observed at 1470 cm<sup>−1</sup>.A new activation mode of oxygen molecule is found in the Au–O–O–Au tetragon of new Y-core complexes, where the O-O bond length is <i>ca.</i> 1.30 angstrom (normally, <i>ca.</i> 1.20 angstrom). New low-energy complex structures, containing a Y-shaped four-gold core, are stabilised by absorption of oxygen molecules and possess large first dissociation energy of oxygen molecule. The O–O stretching fundamental frequency of the Au–O–O–Au tetragon in the complexes with the Y-shaped four-gold core is found to be the origin of experimental vibrational absorption at about 1250 cm<sup>−1</sup>. Sum frequency of the stretching vibrations of the Au–O bond and the O–O bond is responsible for absorption observed at 1470 cm<sup>−1</sup>. A new activation mode of oxygen molecule is found in the Au–O–O–Au tetragon of new Y-core complexes, where the O-O bond length is <i>ca.</i> 1.30 angstrom (normally, <i>ca.</i> 1.20 angstrom).
DOI: 10.6084/m9.figshare.12901684.v1
title: New Y-shaped structures of tetra-gold cation clusters stabilised by absorption of oxygen molecules

description: Theoretically calculated research studies of oxygen absorption on gold cluster surface were used to simulate chemical reactions on the surfaces of gold nanoparticles. Low-energy conformational structures of tetra-nuclear gold cluster complexes with multiple oxygen molecule ligands, Au<sub>4</sub>(O<sub>2</sub>)<i><sub>n</sub></i><sup>+</sup> (<i>n</i> = 1∼4), were theoretically investigated by the DFT calculations with long-range-corrected hybridisation functional CAM-B3LYP. In addition to known low-energy structures with tetragonal four-gold core, new low-energy isomers with Y-shaped four-gold core were revealed to be stable. The rationality of new structures was confirmed by the agreement of calculated infrared vibrational spectra with experimental results. The findings of new structures successfully interpreted the features of the vibrational spectra of this series of clusters. <b>Highlights:</b>New low-energy complex structures, containing a Y-shaped four-gold core, are stabilised by absorption of oxygen molecules and possess large first dissociation energy of oxygen molecule.The O–O stretching fundamental frequency of the Au–O–O–Au tetragon in the complexes with the Y-shaped four-gold core is found to be the origin of experimental vibrational absorption at about 1250 cm<sup>−1</sup>.Sum frequency of the stretching vibrations of the Au–O bond and the O–O bond is responsible for absorption observed at 1470 cm<sup>−1</sup>.A new activation mode of oxygen molecule is found in the Au–O–O–Au tetragon of new Y-core complexes, where the O-O bond length is <i>ca.</i> 1.30 angstrom (normally, <i>ca.</i> 1.20 angstrom). New low-energy complex structures, containing a Y-shaped four-gold core, are stabilised by absorption of oxygen molecules and possess large first dissociation energy of oxygen molecule. The O–O stretching fundamental frequency of the Au–O–O–Au tetragon in the complexes with the Y-shaped four-gold core is found to be the origin of experimental vibrational absorption at about 1250 cm<sup>−1</sup>. Sum frequency of the stretching vibrations of the Au–O bond and the O–O bond is responsible for absorption observed at 1470 cm<sup>−1</sup>. A new activation mode of oxygen molecule is found in the Au–O–O–Au tetragon of new Y-core complexes, where the O-O bond length is <i>ca.</i> 1.30 angstrom (normally, <i>ca.</i> 1.20 angstrom).