cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2010459
title: Investigating the effect of pH and functionalisation upon the self-assembly of NDIs

description: Stimuli responsive naphthalene diimides (NDIs) have promising potential in devices such as smart windows. NDIs can be easily and reversibly reduced to a highly coloured radical anion or dianion from a transparent or transmissive state. We believe that these systems are particularly sensitive to small changes, for example differing the functionality of the NDI or altering pH. We hypothesise that there is a related change in aggregation and self-assembly of the molecules when these factors are altered. Better understanding of this could be used to tailor colour and suitability to application. The ultimate aim of the project is to link properties such as aggregation and structure to desirable properties that we can measure experimentally such as colouration, reversibility, longevity of colour etc. Our materials are ill-suited to investigation with techniques other than neutron scattering.
DOI: 10.5286/isis.e.rb2010459-1
title: Investigating the effect of pH and functionalisation upon the self-assembly of NDIs

description: Stimuli responsive naphthalene diimides (NDIs) have promising potential in devices such as smart windows. NDIs can be easily and reversibly reduced to a highly coloured radical anion or dianion from a transparent or transmissive state. We believe that these systems are particularly sensitive to small changes, for example differing the functionality of the NDI or altering pH. We hypothesise that there is a related change in aggregation and self-assembly of the molecules when these factors are altered. Better understanding of this could be used to tailor colour and suitability to application. The ultimate aim of the project is to link properties such as aggregation and structure to desirable properties that we can measure experimentally such as colouration, reversibility, longevity of colour etc. Our materials are ill-suited to investigation with techniques other than neutron scattering.
DOI: 10.5286/isis.e.rb2010016
title: Solid-State Dynamics of Organic Electronic Materials via Avoided Level Crossing Muon Spectroscopy

description: Triptycene is a propeller shaped molecule with a rigid three-dimensional structure which can be used as a component of new functional molecules for energy applications including organic solarcells, light emitting devices and hydrogen generation. In an organic solar cell the freedom of motion of molecular components can dictate factors such as charge generation and transport (keyefficiency parameters) and device stability and lifetime which is a major problem with devices which use spherical and therefore mobile fullerenes as key components. The fullerene tend toaggregate over time. This study would reveal how rapidly triptycenes can rotate or vibrate in the solid state which could be correlated with how mobile these molecules are in an organic solar cell.This will generate the preliminary results required to identify how well and for how long triptycene based cells will perform.
DOI: 10.5286/isis.e.rb2010016-1
title: Solid-State Dynamics of Organic Electronic Materials via Avoided Level Crossing Muon Spectroscopy

description: Triptycene is a propeller shaped molecule with a rigid three-dimensional structure which can be used as a component of new functional molecules for energy applications including organic solarcells, light emitting devices and hydrogen generation. In an organic solar cell the freedom of motion of molecular components can dictate factors such as charge generation and transport (keyefficiency parameters) and device stability and lifetime which is a major problem with devices which use spherical and therefore mobile fullerenes as key components. The fullerene tend toaggregate over time. This study would reveal how rapidly triptycenes can rotate or vibrate in the solid state which could be correlated with how mobile these molecules are in an organic solar cell.This will generate the preliminary results required to identify how well and for how long triptycene based cells will perform.
DOI: 10.5286/isis.e.rb2010055
title: Towards the capability of in-situ optical illumination for INS

description: Photochromism is the phenomenon by which a reversible transformation takes place between two chemical species by the absorption of electromagnetic radiation. Possibly the most recognisable examples of photochromism in every-day life are eyeglass lenses that darken upon bright light exposure but revert to full transparency when attenuation is not required. Potential uses of photochromic materials include data storage, energy storage, and in macromolecular chemistry such as self-healing plastics. For a number of photochromic materials, the mechanism of the transition between states is poorly understood. New techniques to investigate these materials are vital to understanding them fully. This experiment aims to provide a proof of concept for the first in-situ optical illumination during an INS experiment at ISIS, in collaboration with the ISIS Electronics group.
DOI: 10.5286/isis.e.rb2010055-1
title: Towards the capability of in-situ optical illumination for INS

description: Photochromism is the phenomenon by which a reversible transformation takes place between two chemical species by the absorption of electromagnetic radiation. Possibly the most recognisable examples of photochromism in every-day life are eyeglass lenses that darken upon bright light exposure but revert to full transparency when attenuation is not required. Potential uses of photochromic materials include data storage, energy storage, and in macromolecular chemistry such as self-healing plastics. For a number of photochromic materials, the mechanism of the transition between states is poorly understood. New techniques to investigate these materials are vital to understanding them fully. This experiment aims to provide a proof of concept for the first in-situ optical illumination during an INS experiment at ISIS, in collaboration with the ISIS Electronics group.
DOI: 10.5286/isis.e.rb2010055-2
title: Towards the capability of in-situ optical illumination for INS

description: Photochromism is the phenomenon by which a reversible transformation takes place between two chemical species by the absorption of electromagnetic radiation. Possibly the most recognisable examples of photochromism in every-day life are eyeglass lenses that darken upon bright light exposure but revert to full transparency when attenuation is not required. Potential uses of photochromic materials include data storage, energy storage, and in macromolecular chemistry such as self-healing plastics. For a number of photochromic materials, the mechanism of the transition between states is poorly understood. New techniques to investigate these materials are vital to understanding them fully. This experiment aims to provide a proof of concept for the first in-situ optical illumination during an INS experiment at ISIS, in collaboration with the ISIS Electronics group.
DOI: 10.5286/isis.e.rb2010588
title: The high-pressure structural behaviour of form I of 2,2,2-trifluoroethanol

description: In the crystaline state, mono-alcohols (R-OH) ideally form hydrogen bonds. However, competition from a comparatively bulky R group can force the hydrogen bond motif to change from a relatively straightforward chain structure to dimer, trimer and even larger catemeric rings. We have been carrying out a series of studies on the high-pressure and low-temperature structures of monoalcohols to establish structural trends on alteration of the R group. Our most recent studies have been on the monoalcohol 2,2,2-trifluoroethanol (TFE) which exhibit a rich polymorphism at low temperature and high-pressure. So far, we have conducted high-pressure structure determinations at room temperature on compression of TFE from the liquid. Here we propose to compress the low temperature form-I phase to establish both its compressibility and whether there are any transitions to the previously observed phases.
DOI: 10.5286/isis.e.rb2010588-1
title: The high-pressure structural behaviour of form I of 2,2,2-trifluoroethanol

description: In the crystaline state, mono-alcohols (R-OH) ideally form hydrogen bonds. However, competition from a comparatively bulky R group can force the hydrogen bond motif to change from a relatively straightforward chain structure to dimer, trimer and even larger catemeric rings. We have been carrying out a series of studies on the high-pressure and low-temperature structures of monoalcohols to establish structural trends on alteration of the R group. Our most recent studies have been on the monoalcohol 2,2,2-trifluoroethanol (TFE) which exhibit a rich polymorphism at low temperature and high-pressure. So far, we have conducted high-pressure structure determinations at room temperature on compression of TFE from the liquid. Here we propose to compress the low temperature form-I phase to establish both its compressibility and whether there are any transitions to the previously observed phases.
DOI: 10.5517/ccdc.csd.cc1zl3nb
title: CCDC 1834662: Experimental Crystal Structure Determination

description: Related Article: Muthumanickam Shenbagapushpam, Thennila Muthukumar, Muthu Mareeswaran Paulpandian, Arun Prasath Lingam Kandhapalam, Selvakumar Kodirajan|2020|Tetrahedron|76|130238|doi:10.1016/j.tet.2019.03.052
description: Related Article: Shenbagapushpam Muthumanickam, Muthukumar Thennila, Selvakumar Kodirajan|2018|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc21dptz
title: CCDC 1889041: Experimental Crystal Structure Determination

description: Related Article: Subramani Sangeetha, Govindasamy Sekar|2020|Chem.Commun.|56|10906|doi:10.1039/D0CC04647G
DOI: 10.25392/leicester.data.12967568.v1
title: 2019/2020 University of Leicester UKRI Open Access Block Grant compliance report

description: This spreadsheet lists the article level data detailing how the University of Leicester has used the UKRI Open Access Block Grant between 01 April 2019 and 31 March 2020.
DOI: 10.25392/leicester.data.12967568
title: 2019/2020 University of Leicester UKRI Open Access Block Grant compliance report

description: This spreadsheet lists the article level data detailing how the University of Leicester has used the UKRI Open Access Block Grant between 01 April 2019 and 31 March 2020.
DOI: 10.5286/isis.e.rb2010057
title: Investigation of lithium diffusion mechanisms in the inverse spinels, Li2+xNi2-2xCrxV2O8 (x = 0, 0.5, 1.0)

description: We propose to conduct muon spectroscopy experiments on the three compositions from a newly-discovered inverse spinel solid solution series, Li2+xNi2-2xCrxV2O8 (x = 0, 0.5, 1.0), in order to gain an improved understanding of the local dynamics and Li diffusion rates in these high voltage cathode materials for Li+-ion battery applications. We seek 4 days of beamtime on the Emu beamline in order to conduct the necessary experiments.
DOI: 10.5286/isis.e.rb2010057-1
title: Investigation of lithium diffusion mechanisms in the inverse spinels, Li2+xNi2-2xCrxV2O8 (x = 0, 0.5, 1.0)

description: We propose to conduct muon spectroscopy experiments on the three compositions from a newly-discovered inverse spinel solid solution series, Li2+xNi2-2xCrxV2O8 (x = 0, 0.5, 1.0), in order to gain an improved understanding of the local dynamics and Li diffusion rates in these high voltage cathode materials for Li+-ion battery applications. We seek 4 days of beamtime on the Emu beamline in order to conduct the necessary experiments.
DOI: 10.5286/isis.e.rb2010814
title: Jahn-teller effects in mononuclear Ni(II) and Co(II) complexes

description: Mononuclear transition-metal complexes can be designed to behave as two-level systems and play the role of classical or quantum bits. The objective of this proposal is to evaluate accurately the spin Hamiltonian parameters of a Co(II) complex that possess the same geometry of a Ni(II) complex but higher symmetry due to the lack of Jahn-Teller distortion. This will enable us to link the degree of distortion to the details of the energy level scheme and to the rohmbic anisotropy which plays an important role in the coherence time.
DOI: 10.5286/isis.e.rb2010814-1
title: Jahn-teller effects in mononuclear Ni(II) and Co(II) complexes

description: Mononuclear transition-metal complexes can be designed to behave as two-level systems and play the role of classical or quantum bits. The objective of this proposal is to evaluate accurately the spin Hamiltonian parameters of a Co(II) complex that possess the same geometry of a Ni(II) complex but higher symmetry due to the lack of Jahn-Teller distortion. This will enable us to link the degree of distortion to the details of the energy level scheme and to the rohmbic anisotropy which plays an important role in the coherence time.
DOI: 10.5286/isis.e.rb2010611
title: Pair Distribution Function study of candidate lithium cathode materials with rock-salt related structures

description: Lithium rich rock salt materials deliver the highest galvanometric energy density, 900 Wh/kg, of any cathode material, but are unsuitable for practical application in lithium batteries due to problems of longevity and cycling stability. The exceptional charge storage is realised through a combination of cation and oxide redox activity. Developing these materials for practical application requires an understanding of the role of cation disorder and percolated path for Li+ conduction. We have prepared metastable, highly disordered materials of the prototypical example in this family, Li2MnO3, and partially reduced materials Li2MnO3-xFx. Analysis of the PDF via neutron scattering (in conjunction with X-ray techniques) is uniquely able to resolve the contribution of local ordering domains in cathode functionality and so enable the development of next generation cathode materials.
DOI: 10.5286/isis.e.rb2010611-1
title: Pair Distribution Function study of candidate lithium cathode materials with rock-salt related structures

description: Lithium rich rock salt materials deliver the highest galvanometric energy density, 900 Wh/kg, of any cathode material, but are unsuitable for practical application in lithium batteries due to problems of longevity and cycling stability. The exceptional charge storage is realised through a combination of cation and oxide redox activity. Developing these materials for practical application requires an understanding of the role of cation disorder and percolated path for Li+ conduction. We have prepared metastable, highly disordered materials of the prototypical example in this family, Li2MnO3, and partially reduced materials Li2MnO3-xFx. Analysis of the PDF via neutron scattering (in conjunction with X-ray techniques) is uniquely able to resolve the contribution of local ordering domains in cathode functionality and so enable the development of next generation cathode materials.
DOI: 10.5286/isis.e.rb2000161
title: Comparison of Fault Injection and Beam Experiments on GPUs

description: The goal of this proposal is to continue our evaluation of the resilience of modern parallel devices by comparing the experimentally measured FIT rate with the FIT rate estimated through fault injection. Our idea is to characterize the sensitivity of basic resources of GPUs (memories, functional units, conditional statements, mixed-precision hardware) through dedicated synthetic microbenchmarks. Then, we will measure the probability for faults in these basic resources through architectural level fault injectors (SASSIFI and NVBitFI). By multiplying the probability for a fault to happen in a basic resource with the amount of resources used for computation and the probability for a fault in each basic resource to affect computation we can have an estimation of the FIT rate of a code.
DOI: 10.5286/isis.e.rb2000161-1
title: Comparison of Fault Injection and Beam Experiments on GPUs

description: The goal of this proposal is to continue our evaluation of the resilience of modern parallel devices by comparing the experimentally measured FIT rate with the FIT rate estimated through fault injection. Our idea is to characterize the sensitivity of basic resources of GPUs (memories, functional units, conditional statements, mixed-precision hardware) through dedicated synthetic microbenchmarks. Then, we will measure the probability for faults in these basic resources through architectural level fault injectors (SASSIFI and NVBitFI). By multiplying the probability for a fault to happen in a basic resource with the amount of resources used for computation and the probability for a fault in each basic resource to affect computation we can have an estimation of the FIT rate of a code.
DOI: 10.5281/zenodo.4031401
title: MLP link prediction models in H5 format

description: The KG-COVID-19 graph from this Zenodo URL was used: https://zenodo.org/record/4011267/files/kg-covid-19-skipgram-aug-2020.tar.gz To produce these embeddings (Skipgram, 80/20 training/test split, seed=42, 500 epochs max, delta 0.0001) https://zenodo.org/record/4019808/files/SkipGram_80_20_training_test_epoch_500_delta_0.0001_embedding.npy These embeddings were used to train link prediction classifiers using this Jupyter notebook: https://github.com/justaddcoffee/kg_covid_19_drug_analyses/blob/master/Link%20prediction.ipynb SkipGram_weightedL2_finalized_model.h5 SkipGram_weightedL2.csv SkipGram_weightedL1_finalized_model.h5 SkipGram_weightedL1.csv SkipGram_hadamard_finalized_model.h5 SkipGram_hadamard.csv SkipGram_average_finalized_model.h5 SkipGram_average.csv all_reports.csv
DOI: 10.5281/zenodo.4031400
title: MLP link prediction models in H5 format

description: The KG-COVID-19 graph from this Zenodo URL was used: https://zenodo.org/record/4011267/files/kg-covid-19-skipgram-aug-2020.tar.gz To produce these embeddings (Skipgram, 80/20 training/test split, seed=42, 500 epochs max, delta 0.0001) https://zenodo.org/record/4019808/files/SkipGram_80_20_training_test_epoch_500_delta_0.0001_embedding.npy These embeddings were used to train link prediction classifiers using this Jupyter notebook: https://github.com/justaddcoffee/kg_covid_19_drug_analyses/blob/master/Link%20prediction.ipynb SkipGram_weightedL2_finalized_model.h5 SkipGram_weightedL2.csv SkipGram_weightedL1_finalized_model.h5 SkipGram_weightedL1.csv SkipGram_hadamard_finalized_model.h5 SkipGram_hadamard.csv SkipGram_average_finalized_model.h5 SkipGram_average.csv all_reports.csv
DOI: 10.5286/isis.e.rb2010554
title: Local structure investigation of the ferroelectric phase transition of BaSn0.1Ti0.9O3 using neutron pair distribution function

description: Local structural distortions in BaTiO3-solid solutions, where Ti site is substituted by isovalent Sn cation Ba(Sn,Ti)O3, are characterized not by oxygen tilts but the existence of different Ti(Sn)-O bonds, leading to different polar orders, from ferroelectrics to relaxors. For the ferroelectric BaSn0.1Ti0.9O3 compound, we carried out synchrotron radiation diffraction experiments to investigate the structural sequence through the ferroelectric transition happening at 300K, but extending through 20K, from the low temperature ferroelectric R3m phase to the high temperature paraelectric Pm-3m one. Our experiments using synchrotron pair distribution function did not allow us to determine any local structure change through the ferroelectric transition. Neutron scattering pair distribution function will allow us quantifying local disorder and symmetry, identifying the role played by Sn and Ti.
DOI: 10.5286/isis.e.rb2010554-1
title: Local structure investigation of the ferroelectric phase transition of BaSn0.1Ti0.9O3 using neutron pair distribution function

description: Local structural distortions in BaTiO3-solid solutions, where Ti site is substituted by isovalent Sn cation Ba(Sn,Ti)O3, are characterized not by oxygen tilts but the existence of different Ti(Sn)-O bonds, leading to different polar orders, from ferroelectrics to relaxors. For the ferroelectric BaSn0.1Ti0.9O3 compound, we carried out synchrotron radiation diffraction experiments to investigate the structural sequence through the ferroelectric transition happening at 300K, but extending through 20K, from the low temperature ferroelectric R3m phase to the high temperature paraelectric Pm-3m one. Our experiments using synchrotron pair distribution function did not allow us to determine any local structure change through the ferroelectric transition. Neutron scattering pair distribution function will allow us quantifying local disorder and symmetry, identifying the role played by Sn and Ti.
DOI: 10.5286/isis.e.rb2010761
title: Determination of tunnel splitting for Ni(II) complexes

description: One of the most fascinating and exciting challenges that emerged during the last 10 yeras is building quantum computers for fast and efficient processing of information. Quantum computers are expected to solve problems that cannot be addressed by classical ones. The basic unit of a quantum computer is a quantum bit and many such objects already exist and are intensively studied. Molecules may play a major role because their richness and versatility and the ease that chemists have to adapt them to different situations. This proposal focuses on a particular class of molecules based on Ni(II) expected to have relatively large coherence time suitable to be used as efficient quantum bits. The main objective of the proposal is to evaluate the pertinence of using such molecules by determining their magnetic energy spectra using inelastic neutron scattering which is the best technique to do so.
DOI: 10.5286/isis.e.rb2010761-1
title: Determination of tunnel splitting for Ni(II) complexes

description: One of the most fascinating and exciting challenges that emerged during the last 10 yeras is building quantum computers for fast and efficient processing of information. Quantum computers are expected to solve problems that cannot be addressed by classical ones. The basic unit of a quantum computer is a quantum bit and many such objects already exist and are intensively studied. Molecules may play a major role because their richness and versatility and the ease that chemists have to adapt them to different situations. This proposal focuses on a particular class of molecules based on Ni(II) expected to have relatively large coherence time suitable to be used as efficient quantum bits. The main objective of the proposal is to evaluate the pertinence of using such molecules by determining their magnetic energy spectra using inelastic neutron scattering which is the best technique to do so.
DOI: 10.5286/isis.e.rb2010130
title: Assessment of muonium reactivity with the first isolated propargyl cation

description: Carbon and nitrogen based compounds are outshone by the material made from their transition metal neighbours such as gold, palladium, and silver. In this proposal, we are planning to break this norm. This will be done by combining the experience of two research groups. One has pioneering works in the area of novel main group compounds such as those made by carbon and nitrogen (Clyburne group) and ionic liquids (liquids that are made solely from ions). The other has pioneering works in the area of electron transfer; laser excited electron transfer (from electron donors to electron acceptors) as well as ionic liquid chemistry including their radiation, and free radical chemistry (Ghandi’s group). The main objective of this project is to study free radical chemistry of a main group-based cation that has interesting potential to develop reactive ionic liquids for different applications.