Computational and Theoretical Chemistry

Search results

• 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

• 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

• 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

• 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

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

  Chen, J. (Creator), Mendeley Data, 21 Jun 2022

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

  Dataset

• Input Files and Optimized Structures for Computational Study of Plutonium-Americium Mixed Oxides (Pu0.92Am0.08O2-x); Water Adsorption on {111}, {110} and {100} Surfaces

  chen, J. (Creator), Mendeley Data, 29 Jan 2020

  DOI: 10.17632/7t7cryny9k.2, https://data.mendeley.com/datasets/7t7cryny9k

  Dataset

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

  Chilton, N. (Creator), University of Manchester Figshare, 2 Mar 2023

  DOI: 10.48420/22203130, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Characterisation_of_magnetic_relaxation_on_extremely_long_timescales_/22203130 and one more link, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Characterisation_of_magnetic_relaxation_on_extremely_long_timescales_/22203130/1 (show fewer)

  Dataset

• Research data for "Structural evolution of paramagnetic lanthanide compounds in solution compared to time- and ensemble-average structures from paramagnetic NMR"

  Chilton, N. (Creator), University of Manchester Figshare, 7 Feb 2023

  DOI: 10.48420/22015322, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Structural_evolution_of_paramagnetic_lanthanide_compounds_in_solution_compared_to_time-_and_ensemble-average_structures_from_paramagnetic_NMR_/22015322 and one more link, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Structural_evolution_of_paramagnetic_lanthanide_compounds_in_solution_compared_to_time-_and_ensemble-average_structures_from_paramagnetic_NMR_/22015322/1 (show fewer)

  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

• 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

• 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, https://figshare.manchester.ac.uk/articles/dataset/IPAP-FESTA_Rapid_measurement_of_heteronuclear_coupling_constants_in_complex_spectra/21975908 and one more link, https://figshare.manchester.ac.uk/articles/dataset/IPAP-FESTA_Rapid_measurement_of_heteronuclear_coupling_constants_in_complex_spectra/21975908/1 (show fewer)

  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

• 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: Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates

  Skelton, J. (Creator), Wei, B. (Contributor) & Flitcroft, J. (Contributor), Mendeley Data, 2 Feb 2023

  DOI: 10.17632/9hywbzt8zd.1, https://data.mendeley.com/datasets/9hywbzt8zd

  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

• 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

• 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

• 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

• 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

• 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 "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

• 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

• Research data for "Determinative Effect of Axial Linearity on Single-Molecule Magnet Performance in Dinuclear Dysprosium Complexes"

  Chilton, N. (Creator), University of Manchester Figshare, 27 Jan 2023

  DOI: 10.48420/21947042, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Determinative_Effect_of_Axial_Linearity_on_Single-Molecule_Magnet_Performance_in_Dinuclear_Dysprosium_Complexes_/21947042 and one more link, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Determinative_Effect_of_Axial_Linearity_on_Single-Molecule_Magnet_Performance_in_Dinuclear_Dysprosium_Complexes_/21947042/1 (show fewer)

  Dataset