Computational and Theoretical Chemistry

Datasets

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

    , Mendeley Data, 20 Aug 2021, 10.17632/8sm35p2zch.3

    Dataset

  2. Broadband Measurement of True Transverse Relaxation Rates

    Morris, G. (Creator), Mendeley Data, 27 Jul 2017, 10.17632/p275tgwdv2.1

    Dataset

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

    , Mendeley Data, 20 Aug 2021, 10.17632/hrzkm56zw7.1

    Dataset

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

    Skelton, J. (Creator), Mendeley Data, 23 Feb 2021, 10.17632/fjmkmskzvh

    Dataset

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

    Skelton, J. (Creator), Mendeley Data, 22 Feb 2021, 10.17632/8sm35p2zch

    Dataset

  6. Magnetic Exchange Interactions in Symmetric Lanthanide Dimetallics

    , Mendeley Data, 18 Sep 2020, 10.17632/63gyhm6y9n.1

    Dataset

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

    , Mendeley Data, 13 Jul 2020, 10.17632/m34bnmpkpx.1

    Dataset

  8. 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)

    , Mendeley Data, 20 May 2020, 10.17632/hhjb594rhj.1

    Dataset

  9. Computational Study of Substitutions of Early Actinides and Ce into Zirconolite

    , Mendeley Data, 20 May 2020, 10.17632/kdn28v6rn8.1

    Dataset

  10. Improving the Sensitivity of FESTA Methods for the Analysis of Fluorinated Mixtures

    Rittner, R. (Creator), Mendeley Data, 14 Oct 2019, 10.17632/jvy9s7y2yw.3

    Dataset

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

    Gunn, D. (Creator), Burton, L. (Creator), Metz, S. (Creator), Mendeley Data, 13 Jul 2020, 10.17632/bwhjg65xvd.3

    Dataset

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