Computational and Theoretical Chemistry

Search results

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

  Tanti, J. (Contributor) & Kaltsoyannis, N. (Contributor), 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. (Contributor), Mendeley Data, 18 Sep 2020

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

  Dataset

• DFT + U study of uranium dioxide and plutonium dioxide with occupation matrix control

  Chen, J. (Creator), Mendeley Data, 2022

  DOI: 10.17632/zrcv3yw9sn.1, https://data.mendeley.com/datasets/zrcv3yw9sn

  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

• 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

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

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

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

  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

• 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 Aug 2022

  DOI: 10.48420/19583323.v4, https://figshare.manchester.ac.uk/articles/dataset/Simultaneous_broadband_suppression_of_homonuclear_and_heteronuclear_couplings_in_1H_NMR_spectroscopy/19583323/4

  Dataset

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

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

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

  Dataset

• Data for: Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites - first-principles modelling

  Skelton, J. (Contributor) & Tang, J. (Contributor), Mendeley Data, 20 Aug 2021

  DOI: 10.17632/8sm35p2zch.3, https://data.mendeley.com/datasets/8sm35p2zch

  Dataset

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

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

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

  Dataset

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

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

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

  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

• 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

• Pure Shift 2D NMR Spectroscopy

  Castanar Acedo, L. (Creator) & Adams, R. (Creator), University of Manchester figshare, 9 Aug 2022

  DOI: 10.48420/19729807.v1, https://figshare.manchester.ac.uk/articles/dataset/Pure_Shift_2D_NMR_Spectroscopy/19729807/1

  Dataset

• Data for: Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites - first-principles modelling

  Tang, J. (Contributor) & Skelton, J. (Creator), Mendeley Data, 22 Feb 2021

  DOI: 10.17632/8sm35p2zch, https://data.mendeley.com/datasets/8sm35p2zch

  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

• 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

• 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

• 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

• 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

• Data for: Thermodynamics, electronic structure and vibrational properties of Sn(n)[S(1-x)Se(x)](m) solid solutions for energy applications

  Skelton, J. (Contributor), Gunn, D. (Creator), Burton, L. (Creator), Metz, S. (Creator) & Parker, S. (Contributor), Mendeley Data, 13 Jul 2020

  DOI: 10.17632/bwhjg65xvd.3, https://data.mendeley.com/datasets/bwhjg65xvd

  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

• 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

• 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