Department of Chemistry

Search results

• Dataset for "Reimagining the shape of porous tubular ceramics using 3D printing"

  Zoumpouli, L. (Creator), Tasso Guaraldo, T. (Creator), Warren, Z. (Creator), Mattia, D. (Creator) & Chew, J. (Creator), University of Bath, 21 Feb 2024

  DOI: 10.15125/BATH-01345

  Dataset

• Dataset for "Reformulating Reactivity Design for Data-Efficient Machine Learning"

  Lewis-Atwell, T. (Creator), Beechey, D. (Creator), Şimşek, Ö. (Creator) & Grayson, M. (Creator), University of Bath, 6 Oct 2023

  DOI: 10.15125/BATH-01240, https://github.com/the-grayson-group/finding_barriers

  Dataset

• Dataset for "Pharmacy professionals' experiences and perceptions of providing NHS patient medicines helpline services: A qualitative study"

  Williams, M. (Creator), Jordan, A. (Creator), Scott, J. (Creator) & Jones, M. (Creator), University of Bath, 29 Apr 2020

  DOI: 10.15125/BATH-00744

  Dataset

• A multi-disciplinary team-based classroom exercise for small molecule drug discovery

  Dodson, C. (Creator), Flower, S. (Creator) & Thomas, M. (Creator), National Teaching Repository, 25 Jul 2023

  DOI: 10.25416/NTR.21908502

  Dataset

• DFT study of β-diketiminato iron(II) alkyl and phosphido complexes

  Buchard, A. (Creator), Webster, R. (Project Leader), King, A. (Researcher) & Mahon, M. (Project Member), University of Bath, 26 Sept 2015

  DOI: 10.6084/m9.figshare.1506682, http://dx.doi.org/10.6084/m9.figshare.1506682

  Dataset

• Data for "Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling"

  Skelton, J. (Creator), Pallipurath, A. (Data Collector), Delori, A. (Data Collector), Duffy, C. (Data Collector), Erxleben, A. (Project Leader) & Jones, W. (Project Leader), University of Bath, 2015

  DOI: 10.15125/BATH-00137

  Dataset

• Data for "Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics"

  Skelton, J. (Creator), Pallipurath, A. (Data Collector), Warren, M. (Data Collector), Kamali, N. (Data Collector), McArdle, P. (Data Collector) & Erxleben, A. (Project Leader), University of Bath, 2015

  DOI: 10.15125/BATH-00136

  Dataset

• Data for "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions"

  Skelton, J. (Creator), Burton, L. (Researcher), Parker, S. (Supervisor), Walsh, A. (Project Leader), Kim, C.-E. (Researcher), Soon, A. (Supervisor), Buckeridge, J. (Researcher), Sokol, A. A. (Researcher), Catlow, C. R. A. (Supervisor), Togo, A. (Researcher) & Tanaka, I. (Supervisor), University of Bath, 10 Aug 2016

  DOI: 10.15125/BATH-00258, https://github.com/WMD-group/Phonons

  Dataset

• Data for "The Impact of the Alkyne Substitution Pattern and Metallation on the Photo-isomerization of Azobenzene-based Platinum(II) Di-ynes and Poly-ynes"

  Al-Balushi, R. A. (Creator), Skelton, J. (Creator), Haque, A. (Project Member), Jayapal, M. (Project Member), Al-Suti, M. K. (Project Member), Husband, J. (Project Member), Khan, M. S. (Project Leader), Molloy, K. (Project Member) & Raithby, P. (Project Leader), University of Bath, 2016

  DOI: 10.15125/BATH-00287

  Dataset

• Data for "Chemical and Lattice Stability of the Tin Sulfides"

  Skelton, J. (Creator), Burton, L. (Data Curator), Oba, F. (Data Curator) & Walsh, A. (Data Curator), University of Bath, 2017

  DOI: 10.15125/BATH-00339

  Dataset

• Data to accompany the article "Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport"

  Skelton, J. (Creator), Jackson, A. (Creator), Burton, L. (Data Curator), Oba, F. (Data Curator), Parker, S. (Data Curator) & Walsh, A. (Data Curator), University of Bath, 3 May 2017

  DOI: 10.15125/BATH-00357

  Dataset

• Data for "A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor"

  Skelton, J. (Creator), Bryant, M. (Data Collector), Hatcher, L. (Project Member), Stubbs, C. (Project Member), Madrid, E. (Project Member), R. Pallipurath, A. (Project Member), Thomas, L. (Project Member), Woodall, C. (Project Member), Christensen, J. (Project Member), Fuertes, S. (Project Member), Robinson, T. (Project Member), Beavers, C. (Project Member), Teat, S. J. (Project Member), Warren, M. (Project Member), Pradaux-Caggiano, F. (Project Member), Walsh, A. (Project Member), Marken, F. (Project Member), Carbery, D. (Project Member), Parker, S. (Project Member), Mckeown, N. B. (Project Member), Malpass-Evans, R. (Project Member), Carta, M. (Project Member) & Raithby, P. (Project Leader), University of Bath, 27 Nov 2017

  DOI: 10.15125/BATH-00440

  Dataset

• Heat Transfer Calculations for "Engineering aspects of FlowNMR spectroscopy setups for online analysis of solution-phase processes"

  Berry, D. (Creator) & Hintermair, U. (Supervisor), University of Bath, 26 Sept 2022

  DOI: 10.15125/BATH-01155

  Dataset

• Dataset for the Synthesis of N-alkoxycarbonyl pyrroles from O-substituted carbamates – A synthetically enabling pyrrole protection strategy

  Hann, J. (Creator), Lewis, S. (Creator), Lyall, C. (Creator) & Kociok-Kohn, G. (Creator), University of Bath, 18 Aug 2023

  DOI: 10.15125/BATH-01255

  Dataset

• Data for "A chemometric study of ageing in lead-based paints"

  Skelton, J. (Creator), Pallipurath, A. (Creator), Bucklow, S. (Creator) & Elliott, S. (Creator), University of Bath, 15 Jul 2015

  DOI: 10.15125/BATH-00120

  Dataset

• Analysis of vibronic coupling in a 4f molecular magnet with FIRMS

  Kragskow, J. (Creator), Marbey, J. (Creator), Buch, C. D. (Creator), Nehrkorn, J. (Creator), Ozerov, M. (Creator), Piligkos, S. (Creator), Hill, S. (Creator) & Chilton, N. (Creator), University of Manchester, 7 Feb 2022

  DOI: 10.48420/16698526.v1

  Dataset

• Dataset for "Robotic microscopy for everyone: the OpenFlexure Microscope"

  Collins, J. (Creator), Knapper, J. (Creator), Bowman, R. (Creator) & Mduda, J. (Data Collector), University of Bath, 23 Mar 2020

  DOI: 10.15125/BATH-00734

  Dataset

• Dataset for "Exploring the Role of Guidelines in Contributing to Medication Errors: A Descriptive Analysis of National Patient Safety Incident Data"

  Jones, M. (Creator), Liu, S. (Creator), Powell, F. (Creator), Samsor, A. (Creator), Ting Chao Ru, F. (Creator), Veliotis, N. (Creator), Wong, Y. M. (Creator), Franklin, B. D. (Creator) & Garfield, S. (Creator), University of Bath, 2 Feb 2024

  DOI: 10.15125/BATH-01307

  Dataset

• Dataset for "Enzyme-Functionalized Cellulose Beads as a Promising Antimicrobial Material"

  Califano, D. (Creator), University of Bath, 6 Jan 2021

  DOI: 10.15125/BATH-00953

  Dataset

• Far-infrared magnetospectroscopy (FIRMS) simulation tool

  Kragskow, J. (Creator) & Chilton, N. (Creator), Institute national de recherche en informatique et en automatique, 15 Nov 2022

  https://gitlab.com/chilton-group/firms_sim

  Dataset

• Dataset for publication: "Modelling dark current decay transients in perovskite solar cells with mobile ions"

  O'Kane, S. (Creator), Walker, A. (Creator), Richardson, G. (Project Leader), Pockett, A. (Researcher), Niemann, R. (Researcher), Cave, J. (Researcher), Sakai, N. (Researcher), Eperon, G. (Researcher), Snaith, H. (Supervisor), Foster, J. (Researcher) & Cameron, P. (Supervisor), University of Bath, 1 Oct 2016

  DOI: 10.15125/BATH-00251

  Dataset

• DFT Dataset for "Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites"

  Morgan, B. (Creator), University of Bath, 21 Dec 2020

  DOI: 10.15125/BATH-00814

  Dataset

• Dataset for "The Impact of Solution Chemistry on Growth and Structural Features of Mo-substituted Spinel Iron Oxides"

  Squires, A. (Creator) & Morgan, B. (Creator), University of Bath, 6 May 2021

  DOI: 10.15125/BATH-00993

  Dataset

• Data supporting "Structure and properties of ‘Type IV’ lanthanide nitrate hydrate:urea deep eutectic solvents"

  Hammond, O. (Creator), Edler, K. (Creator) & Bowron, D. (Project Member), University of Bath, 28 Jan 2019

  DOI: 10.15125/BATH-00588, https://doi.org/10.5286/ISIS.E.73944558

  Dataset

• Dataset for "Impact of wormlike micelles on nano and macroscopic structure of TEMPO-oxidized cellulose nanofibrils hydrogels"

  Alves Da Silva, M. (Creator), Calabrese, V. (Creator), Schmitt, J. (Creator), Hossain, K. M. Z. (Creator), Bryant, S. (Creator), Mahmoudi, N. (Creator), Scott, J. L. (Creator) & Edler, K. (Creator), University of Bath, 30 Apr 2020

  DOI: 10.15125/BATH-00797

  Dataset

• Computational Supporting Dataset: Atomic Insights into Aluminium-Ion Insertion in Defective Hydroxyfluorinated Anatase for Batteries

  Morgan, B. (Creator), University of Bath, 10 Jul 2020

  DOI: 10.15125/BATH-00815

  Dataset

• Supporting data for modelling of sulfur vapours

  Jackson, A. J. (Creator), Tiana, D. (Creator) & Walsh, A. (Creator), Figshare, 2015

  DOI: 10.6084/m9.figshare.1566812, http://dx.doi.org/10.6084/m9.figshare.1566812 and one more link, https://github.com/WMD-Bath/sulfur-model (show fewer)

  Dataset

• Data Analysis for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4"

  O'Rourke, C. (Creator) & Morgan, B. (Creator), Zenodo, 1 Dec 2017

  DOI: 10.5281/zenodo.1069417, https://github.com/bjmorgan/data_NEB_spinel

  Dataset

• Dataset for "Self-assembly of amphiphilic polyoxometalates for the preparation of mesoporous polyoxometalate-titania catalysts"

  Di, A. (Creator), Edler, K. (Creator), Hossain, K. M. Z. (Creator), Schmitt, J. (Creator), Alves Da Silva, M. (Creator), Mahmoudi, N. (Creator) & Errington, R. J. (Creator), University of Bath, 27 Oct 2020

  DOI: 10.15125/BATH-00931

  Dataset

• Dataset supporting "Neutron diffraction study of indole solvation in deep eutectic systems of choline chloride, malic acid, and water"

  Hammond, O. (Creator), Atri, R. (Creator), Bowron, D. T. (Creator) & Edler, K. (Creator), University of Bath, 5 May 2022

  DOI: 10.15125/BATH-01138

  Dataset

• Dataset for "Zeolites fit for a Crown: Probing Host-Guest Interactions with Thermogravimetric Methods"

  Nearchou, A. (Creator), Sartbaeva, A. (Supervisor), Castaing, R. (Related Person) & Raithby, P. (Related Person), University of Bath, 29 Jul 2020

  DOI: 10.15125/BATH-00427

  Dataset

• Dataset for "Deep Eutectic Solvent in Water Pickering Emulsions Stabilised by Cellulose Nanofibrils"

  Bryant, S. (Creator), Alves Da Silva, M. (Creator), Hossain, K. M. Z. (Creator), Calabrese, V. (Creator), Scott, J. L. (Creator) & Edler, K. (Creator), University of Bath, 2 Oct 2020

  DOI: 10.15125/BATH-00920

  Dataset

• Data set for "Self-assembly of ionic and non-ionic surfactants in type IV cerium nitrate and urea based deep eutectic solvent"

  Manasi, I. (Creator), Edler, K. (Creator), Andalibi, M. R. (Creator), Atri, R. (Creator), Hooton, J. (Creator) & King, S. M. (Creator), University of Bath, 24 Aug 2021

  DOI: 10.15125/BATH-01049

  Dataset

• DFT study of the tosylation and cyclisation steps in the synthesis of cyclic carbonate (R)-4-Methyl-[1,3]-dioxan-2-one from CO2 and (R)-1,3-butanediol

  Buchard, A. (Creator) & Gregory, G. (Creator), Figshare, 12 Mar 2015

  DOI: 10.6084/m9.figshare.1333544

  Dataset

• DFT study of the oxidation of primary alcohols by TEMPO+ cation in presence of NaCO3- buffer: deprotonation/cyclic intermediate pathway

  Buchard, A. (Creator), Figshare, 23 Apr 2016

  DOI: 10.6084/m9.figshare.3079966, https://figshare.com/articles/DFT_study_of_the_oxidation_of_primary_alcohols_by_TEMPO_cation_in_presence_of_NaCO3_buffer_deprotonation_cyclic_intermediate_pathway/3079966 and one more link, http://onlinelibrary.wiley.com/doi/10.1002/elan.201600141/abstract (show fewer)

  Dataset

• Data Supporting: Surfactant-solvent interaction effects on the micellization of cationic surfactants in a carboxylic acid-based deep eutectic solvent

  Sanchez Fernandez, A. (Creator), Edler, K. (Creator) & Hammond, O. (Creator), University of Bath, 2017

  DOI: 10.15125/BATH-00459

  Dataset

• Dataset for Charge-driven interfacial gelation of cellulose nanofibrils across the water/oil interface

  Calabrese, V. (Creator), da Silva, M. (Creator), Schmitt, J. (Creator), Hossain, K. M. Z. (Creator), Scott, J. L. (Creator) & Edler, K. (Creator), University of Bath, 7 Nov 2019

  DOI: 10.15125/BATH-00662

  Dataset

• Dataset for "Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO"

  Coles, S. (Creator), Squires, A. (Creator), McColl, K. (Creator), Islam, S. (Creator) & Morgan, B. (Creator), University of Bath, 12 Apr 2023

  DOI: 10.15125/BATH-01260, https://doi.org/10.5281/zenodo.7828909

  Dataset

• Dataset for "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY"

  Porter, A. (Creator) & O'Malley, A. (Creator), University of Bath, 19 May 2021

  DOI: 10.15125/BATH-01015

  Dataset

• Dataset for "Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles"

  Squires, A. (Creator), Davies, D. (Creator) & Morgan, B. (Creator), University of Bath, 1 Aug 2022

  DOI: 10.15125/BATH-01167

  Dataset

• Dataset for Paper: Cellulose Acetate Microbeads for Controlled Delivery of Essential Micronutrients

  Callaghan, C. (Creator), University of Bath, 14 Mar 2023

  DOI: 10.15125/BATH-01224

  Dataset

• Langmuir Film Formation on Deep Eutectic Solvents

  Edler, K. (Creator), Arnold, T. (Creator), Campbell, R. A. (Creator), Jackson, A. J. (Creator) & Sanchez Fernandez, A. (Creator), Institut Laue-Langevin, 2015

  DOI: 10.5291/ILL-DATA.9-13-612

  Dataset

• Data supporting: Morphology modulation of ionic surfactant micelles in ternary deep eutectic solvents

  Atri, R. (Creator), Sanchez Fernandez, A. (Creator), Hammond, O. (Creator), Manasi, I. (Creator) & Edler, K. (Creator), University of Bath, 17 Jun 2020

  DOI: 10.15125/BATH-00860

  Dataset

• CCDC 2032030: Experimental Crystal Structure Determination

  Richardson, G. (Creator), Douair, I. (Creator), Cameron, S. (Creator), Bracegirdle, J. (Creator), Keyzers, R. (Creator), Hill, M. (Creator), Maron, L. (Creator) & Anker, M. (Creator), Cambridge Crystallographic Data Centre, 2021

  DOI: 10.5517/ccdc.csd.cc266hc9

  Dataset

• Dataset for "Oxidation of GaN : An ab initio thermodynamic approach"

  Jackson, A. J. (Creator) & Walsh, A. (Creator), University of Bath, 2015

  DOI: 10.15125/BATH-00102

  Dataset

• A Simple Approach for the Fabrication of Perovskite Solar Cells in Air

  Cameron, P. (Creator), Casaluci, S. (Data Collector), Kubiak, P. (Researcher), Pockett, A. (Researcher) & Niemann, R. (Researcher), University of Bath, 7 Sept 2015

  DOI: 10.15125/BATH-00129

  Dataset

• Dataset for "Pressure-induced symmetry changes in body-centred cubic zeolites"

  Nearchou, A. (Creator), Cornelius, M.-L. (Creator), Jones, Z. (Data Collector), Collings, I. (Contributor), Wells, S. (Contributor), Raithby, P. (Contributor) & Sartbaeva, A. (Supervisor), University of Bath, 24 Jul 2019

  DOI: 10.15125/BATH-00580

  Dataset

• Dataset for "Phase Behavior and Substitution Limit of Mixed Cesium-Formamidinium Lead Tri-Iodide Perovskites"

  Wolverson, D. (Creator) & Charles, B. (Creator), University of Bath, 12 Mar 2020

  DOI: 10.15125/BATH-00715

  Dataset

• Data set for "Surfactant Effects on the Synthesis of Porous Cerium Oxide from a Type IV Deep Eutectic Solvent"

  Manasi, I. (Creator), Castaing, R. (Creator), Edler, K. (Creator) & Andalibi, M. (Creator), University of Bath, 8 Aug 2022

  DOI: 10.15125/BATH-01190

  Dataset

• Dataset for "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12"

  Squires, A. G. (Creator), Scanlon, D. O. (Creator) & Morgan, B. (Creator), University of Bath, 23 Dec 2019

  DOI: 10.15125/BATH-00691

  Dataset