Search Results - "Density functionals"

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  1. 1
    Theoretical study of structural, electronic, and magnetic properties of graphene with adsorbed palladium and vanadium based on density functional theory

    Theoretical study of structural, electronic, and magnetic properties of graphene with adsorbed palladium and vanadium based on density functional theory by Abdullahi, Yusuf Zuntu

    Published 2013
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  2. 2
    Density functional calculation for electronic structure properties of graphene adsorbed with GaAs nanostructure

    Density functional calculation for electronic structure properties of graphene adsorbed with GaAs nanostructure by Abubakar, Shamsu

    Published 2014
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  3. 3
    Density functional study for structural, electronic, magnetic and chemical bonding properties of geometrically-frustrated CdCr₂O₄

    Density functional study for structural, electronic, magnetic and chemical bonding properties of geometrically-frustrated CdCr₂O₄ by Bolandhemat, Najmeh

    Published 2017
    Subjects: “…Density functionals…”
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  4. 4
    First principle calculation on the structural, electronic and transport properties of graphene, silicene and germanene substrate system

    First principle calculation on the structural, electronic and transport properties of graphene, silicene and germanene substrate system by Hamid, Mohamad Amin

    Published 2020
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  5. 5
    Robust Kernel Density Function Estimation

    Robust Kernel Density Function Estimation by Dadkhah, Kourosh

    Published 2010
    Subjects: “…Density functionals…”
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  6. 6
    Variational Solutions in Orbital Free Density Functional Theory

    Variational Solutions in Orbital Free Density Functional Theory by Ryley, Matthew S

    Published 2020
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  7. 7
    Calculating excited state properties using Kohn-Sham density functional theory

    Calculating excited state properties using Kohn-Sham density functional theory by Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.

    Published 2013
    Subjects: “…density functional theory…”
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  8. 8
    Modelling excited states of weakly bound complexes with density functional theory

    Modelling excited states of weakly bound complexes with density functional theory by Briggs, Edward A., Besley, Nicholas A.

    Published 2014
    Subjects: “…density functional theory…”
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  9. 9
    Molecular Spectroscopy of Nano- and Bio-Systems Using Quantum Chemistry

    Molecular Spectroscopy of Nano- and Bio-Systems Using Quantum Chemistry by Foerster, Aleksandra

    Published 2023
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  10. 10
    A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor

    A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor by Briggs, Edward A., Besley, Nicholas A.

    Published 2015
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  11. 11
    Mechanistic studies of first-row transition metal catalyzed homogeneous CO2 reduction via H2 using density functional theory

    Mechanistic studies of first-row transition metal catalyzed homogeneous CO2 reduction via H2 using density functional theory by Yao, Linbin

    Published 2021
    Subjects: “…density functional theory ; CO2 reduction ;…”
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  12. 12
    A first principles determination of the orientation of H3O+ in hydronium

    A first principles determination of the orientation of H3O+ in hydronium by Gale, Julian, Wright, Kathleen, Hudson-edwards, Karen

    Published 2010
    Subjects: “…density functional theory…”
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  13. 13
    Kohn–Sham energy decomposition for molecules in a magnetic field

    Kohn–Sham energy decomposition for molecules in a magnetic field by Reimann, Sarah, Borgoo, Alex, Austad, Jon, Tellgren, Erik I., Teale, Andrew M., Helgaker, Trygve, Stopkowicz, Stella

    Published 2019
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  14. 14
    Electron localisation function in current-density-functional theory

    Electron localisation function in current-density-functional theory by Furness, James W., Ekström, Ulf, Helgaker, Trygve, Teale, Andrew M.

    Published 2016
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  15. 15
    Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins

    Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins by Hanson-Heine, Magnus W.D., Wrigglesworth, Alisdair, Uroos, Maliha, Calladine, James A., Murphy, Thomas S., Hamilton, Michelle, Clark, Ian P., Towrie, Michael, Dowden, James, Besley, Nicholas A., George, Michael W.

    Published 2015
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  16. 16
    Structural optimization of molecular clusters with density functional theory combined with basin hopping

    Structural optimization of molecular clusters with density functional theory combined with basin hopping by Do, Hainam, Besley, Nicholas A.

    Published 2012
    Subjects: “…density functional theory…”
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  17. 17
    Characterization Of oil/ gas flow pattern in vertical pipes using electrical capacitance tomography

    Characterization Of oil/ gas flow pattern in vertical pipes using electrical capacitance tomography by Abdulkareem, Lokman A., Azzopardi, Barry J., Hamid, Sarbast A, Abdulkahdir, M.

    Published 2015
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  18. 18
    Triamidoamine-uranium(IV)-stabilized terminal parent phosphide and phosphinidene complexes

    Triamidoamine-uranium(IV)-stabilized terminal parent phosphide and phosphinidene complexes by Gardner, Benedict M., Balázs, Gábor, Scheer, Manfred, Tuna, Floriana, McInnes, Eric J.L., McMaster, Jonathan, Lewis, William, Blake, Alexander J., Liddle, Stephen T.

    Published 2014
    Subjects: “…density functional calculations; multiple bonds; phosphides; phosphinidene; uranium…”
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  19. 19
    Isolation of elusive HAsAsH in a crystalline diuranium(IV) complex

    Isolation of elusive HAsAsH in a crystalline diuranium(IV) complex by Gardner, Benedict M., Balázs, Gábor, Scheer, Manfred, Wooles, Ashley J., Tuna, Floriana, McInnes, Eric J.L., McMaster, Jonathan, Lewis, William, Blake, Alexander J., Liddle, Stephen T.

    Published 2015
    Subjects: “…arsenic; back-bonding; density functional theory; diarsene; uranium…”
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  20. 20
    Ab-initio simulations of magnetic iron sulphides

    Ab-initio simulations of magnetic iron sulphides by Wright, Kathleen, Wells, S., Alfe, A., Blanchard, L., Brodholt, J., Catlon, R., Calleja, M., Price, D., Tyler, R.

    Published 2005
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