Computational and Theoretical Chemistry

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• Improving the Sensitivity of FESTA Methods for the Analysis of Fluorinated Mixtures

  Castanar Acedo, L. (Creator), Mendonça Barbosa, T. (Contributor), Morris, G. (Contributor), Moutzouri, P. (Contributor), Nilsson, M. (Contributor), Rittner, R. (Contributor) & Tormena, C. (Contributor), Mendeley Data, 14 Oct 2019

  DOI: 10.17632/jvy9s7y2yw.3, https://data.mendeley.com/datasets/jvy9s7y2yw

  Dataset

• Research data for "Measurement of the quantum tunnelling gap in a dysprosocenium single-molecule magnet"

  Chilton, N. (Creator), University of Manchester Figshare, 5 Jan 2023

  DOI: 10.48420/21740855.v1, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Measurement_of_the_quantum_tunnelling_gap_in_a_dysprosocenium_single-molecule_magnet_/21740855/1

  Dataset

• Data for High pressure and the control of covalency in actinide complexes M(OAr)4 (M = Th, U, Np)

  Arnold, P. (Contributor), Berryman, V. (Creator), Kaltsoyannis, N. (Contributor), Ochiai, T. (Contributor) & Price, A. (Contributor), Mendeley Data, 17 Aug 2022

  DOI: 10.17632/2mhj4xy8d4.1, https://data.mendeley.com/datasets/2mhj4xy8d4

  Dataset

• DFT + U simulation of the X-ray absorption near-edge structure of bulk UO2 and PuO2

  Chen, J. (Creator), Mendeley Data, 3 May 2023

  DOI: 10.17632/v2x87s8sy9.1, https://data.mendeley.com/datasets/v2x87s8sy9

  Dataset

• Data for: Approximate models for the lattice thermal conductivity of alloy thermoelectrics

  Skelton, J. (Creator), Mendeley Data, 20 Aug 2021

  DOI: 10.17632/hrzkm56zw7.1, https://data.mendeley.com/datasets/hrzkm56zw7

  Dataset

• Data for Quantum Chemical Topology and Natural Bond Orbital Analysis of M-O Covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)

  Berryman, V. (Contributor) & Kaltsoyannis, N. (Contributor), Mendeley Data, 20 May 2020

  DOI: 10.17632/hhjb594rhj.1, https://data.mendeley.com/datasets/hhjb594rhj

  Dataset

• Research data for "An analytic linear vibronic coupling method for first-principles spin-dynamics calculations in single-molecule magnets"

  Chilton, N. (Creator), University of Manchester Figshare, 13 Sep 2022

  DOI: 10.48420/21076921.v1, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_An_analytic_linear_vibronic_coupling_method_for_first-principles_spin-dynamics_calculations_in_single-molecule_magnets_/21076921/1

  Dataset

• Research data for "Determination of molecular hydration in solution via changes in magnetic anisotropy"

  Chilton, N. (Creator), University of Manchester Figshare, 4 Jan 2023

  DOI: 10.48420/21740702, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Determination_of_molecular_hydration_in_solution_via_changes_in_magnetic_anisotropy_/21740702

  Dataset

• Synthesis and Electronic Structures of Heavy Lanthanide Metallocenium Cations

  Goodwin, C. (Creator), Reta, D. (Contributor), Ortu, F. (Contributor), Chilton, N. (Contributor) & Mills, D. (Contributor), Mendeley Data, 8 Jan 2018

  DOI: 10.17632/9btz3nh68b.3, https://data.mendeley.com/datasets/9btz3nh68b

  Dataset

• Research data for Super-Reduced Bi23− Radical paper

  Chilton, N. (Creator), University of Manchester Figshare, 26 Jan 2023

  DOI: 10.48420/21960062, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Super-Reduced_Bi23_Radical_paper/21960062 and one more link, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Super-Reduced_Bi23_Radical_paper/21960062/1 (show fewer)

  Dataset

• Simultaneous broadband suppression of homonuclear and heteronuclear couplings in 1H NMR spectroscopy

  Castanar Acedo, L. (Creator), Morris, G. (Creator), Nilsson, M. (Creator) & Mycroft, C. (Creator), University of Manchester Figshare, 17 May 2022

  DOI: 10.48420/19583323.v1, https://figshare.manchester.ac.uk/articles/dataset/Simultaneous_broadband_suppression_of_homonuclear_and_heteronuclear_couplings_in_1H_NMR_spectroscopy/19583323/1

  Dataset

• IPAP-FESTA: Rapid measurement of heteronuclear coupling constants in complex spectra

  Castanar Acedo, L. (Creator), Morris, G. (Creator) & Nilsson, M. (Creator), University of Manchester Figshare, 23 May 2023

  DOI: 10.48420/21975908.v1, https://figshare.manchester.ac.uk/articles/dataset/IPAP-FESTA_Rapid_measurement_of_heteronuclear_coupling_constants_in_complex_spectra/21975908/1

  Dataset

• Broadband Measurement of True Transverse Relaxation Rates

  Morris, G. (Creator), Kiraly, P. (Contributor), Nilsson, M. (Contributor), Dal Poggetto, G. (Contributor), Castanar Acedo, L. (Contributor) & Deák, A. (Contributor), Mendeley Data, 27 Jul 2017

  DOI: 10.17632/p275tgwdv2.1, https://data.mendeley.com/datasets/p275tgwdv2

  Dataset

• Data for: Lattice dynamics of Pnma Sn[S(1-x)Se(x)] solid solutions: energetics, phonon spectra and thermal transport

  Skelton, J. (Creator), Mendeley Data, 13 Jul 2020

  DOI: 10.17632/m34bnmpkpx.1, https://data.mendeley.com/datasets/m34bnmpkpx

  Dataset

• Research data for Vibronic Effects on the Quantum Tunnelling of Magnetisation in Single-Molecule Magnets

  Chilton, N. (Creator), University of Manchester Figshare, 18 Jan 2023

  DOI: 10.48420/21892887.v1, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Vibronic_Effects_on_the_Quantum_Tunnelling_of_Magnetisation_in_Single-Molecule_Magnets/21892887/1

  Dataset

• Research data for "Characterisation of magnetic relaxation on extremely long timescales"

  Chilton, N. (Creator), University of Manchester Figshare, 30 May 2023

  DOI: 10.48420/22203130.v2, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Characterisation_of_magnetic_relaxation_on_extremely_long_timescales_/22203130/2

  Dataset

• Computational Study of Substitutions of Early Actinides and Ce into Zirconolite

  Kaltsoyannis, N. (Contributor) & Tanti, J. (Creator), Mendeley Data, 20 May 2020

  DOI: 10.17632/kdn28v6rn8.1, https://data.mendeley.com/datasets/kdn28v6rn8

  Dataset

• Magnetic Exchange Interactions in Symmetric Lanthanide Dimetallics

  Chilton, N. (Creator), Mendeley Data, 18 Sep 2020

  DOI: 10.17632/63gyhm6y9n.1, https://data.mendeley.com/datasets/63gyhm6y9n

  Dataset

• Manchester pure shift NMR workshop: Varian software

  Nilsson, M. (Contributor), Kiraly, P. (Contributor), Morris, G. (Creator), Castanar Acedo, L. (Contributor), Adams, R. (Contributor) & Foroozandeh, M. (Contributor), Mendeley Data, 11 Sep 2017

  DOI: 10.17632/rgj4jwcsnz.1, https://data.mendeley.com/datasets/rgj4jwcsnz

  Dataset

• Magnetic data

  Chilton, N. (Creator), University of Manchester Figshare, 23 Nov 2021

  DOI: 10.48420/16573880.v1, https://figshare.manchester.ac.uk/articles/dataset/Magnetic_data/16573880/1

  Dataset

• Data for: Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors

  Gunn, D. S. D. (Contributor), Skelton, J. (Creator), Parker, S. (Contributor) & Metz, S. (Contributor), Mendeley Data, 23 Feb 2021

  DOI: 10.17632/fjmkmskzvh.1, https://data.mendeley.com/datasets/fjmkmskzvh

  Dataset

• Influence of pressure on a dysprosocenium single molecule magnet

  Parmar, V. S. (Creator), Chilton, N. (Contributor), Mills, D. (Contributor) & Skelton, J. (Contributor), Mendeley Data, 13 Feb 2023

  DOI: 10.17632/sfmn8566th.1, https://data.mendeley.com/datasets/sfmn8566th

  Dataset

• CASSCF output files

  Chilton, N. (Creator), University of Manchester Figshare, 23 Nov 2021

  DOI: 10.48420/16573874.v1, https://figshare.manchester.ac.uk/articles/dataset/CASSCF_output_files/16573874/1

  Dataset

• Relaxational signal attenuation during selective pulses

  Li, R. (Creator), Castanar Acedo, L. (Creator), Nilsson, M. (Creator) & Morris, G. (Creator), University of Manchester Figshare, 16 Nov 2022

  DOI: 10.48420/20349324.v1, https://figshare.manchester.ac.uk/articles/online_resource/Relaxational_signal_attenuation_during_selective_pulses/20349324/1

  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 Figshare, 7 Feb 2022

  DOI: 10.48420/16698526.v1, https://figshare.manchester.ac.uk/articles/dataset/Analysis_of_vibronic_coupling_in_a_4f_molecular_magnet_with_FIRMS/16698526/1

  Dataset