Search Results - "Computational Chemistry"

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  1. 1
    An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures

    An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures by Ogden, Mark, Rohl, Andrew, Gale, Julian

    Published 2001
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  2. 2
    Input and selected output files for simulations of sunset yellow dimers

    Input and selected output files for simulations of sunset yellow dimers by Carter, Damien, Raiteri, Paolo, Rohl, Andrew

    Published 2014
    Subjects: “…Theoretical and Computational Chemistry…”
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  3. 3
    Calculated structures and energies of molecular crystals using dispersion corrected density functionals

    Calculated structures and energies of molecular crystals using dispersion corrected density functionals by Carter, Damien, Rohl, Andrew

    Published 2014
    Subjects: “…Theoretical and Computational Chemistry…”
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  4. 4
    Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface

    Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface by Carter, Damien, Rohl, Andrew

    Published 2014
    Subjects: “…Theoretical and Computational Chemistry…”
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  5. 5
    Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II

    Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II by Mulholland, Sam, Turpin, Eleanor R., Bonev, Boyan B., Hirst, J.D.

    Published 2016
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  6. 6
    Augmenting the adsorption mechanisms in metal-organic frameworks via in Silico methods

    Augmenting the adsorption mechanisms in metal-organic frameworks via in Silico methods by Borzehandani, Mostafa Yousefzadeh

    Published 2023
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  7. 7
    Structure and bonding in ionized water clusters

    Structure and bonding in ionized water clusters by Do, Hainam, Besley, Nicholas A.

    Published 2013
    Subjects: “…computational chemistry…”
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  8. 8
    Towards isolation of alkane and CO2 complexes

    Towards isolation of alkane and CO2 complexes by Insley, Aaron

    Published 2023
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  9. 9
    Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields

    Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields by Garner, Adam

    Published 2023
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  10. 10
    Radical reaction control in the AdoMet radical enzyme CDG Synthase (QueE): consolidate, destabilize, accelerate

    Radical reaction control in the AdoMet radical enzyme CDG Synthase (QueE): consolidate, destabilize, accelerate by Jäger, Christof M., Croft, Anna K.

    Published 2017
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  11. 11
    Computational and experimental studies of novel β-adrenoceptor ligands

    Computational and experimental studies of novel β-adrenoceptor ligands by Louison, Keverne

    Published 2022
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  12. 12
    Insights into the applicability of the R dot approach for reaction mechanism kinetics studies

    Insights into the applicability of the R dot approach for reaction mechanism kinetics studies by Periasamy, Vijay, Tade, Moses, Datta, R.

    Published 2012
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  13. 13
    Energy densities: a systematic approach to correlation in density functional theory

    Energy densities: a systematic approach to correlation in density functional theory by Irons, Tom J.P.

    Published 2019
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  14. 14
    Theoretical calculations of excited states and fluorescence spectroscopy using density functional theory

    Theoretical calculations of excited states and fluorescence spectroscopy using density functional theory by Briggs, Edward A.

    Published 2016
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  15. 15
    New developments in the GDIS simulation package: Integration of VASP and USPEX

    New developments in the GDIS simulation package: Integration of VASP and USPEX by Okadome Valencia, H., Wang, B., Frapper, G., Rohl, Andrew Lloyd

    Published 2021
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  16. 16
    Modelling the vibrational spectroscopy of carbon nanomaterials

    Modelling the vibrational spectroscopy of carbon nanomaterials by Tailor, Pritesh M.

    Published 2019
    Subjects: “…Empirical force field; Raman spectroscopy; Vibrational; Carbon nanotube; Graphene; N anotechnology; Computational chemistry; Theoretical Chemistry; Graphitic nanofibres…”
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  17. 17
    Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane

    Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane by Raiteri, Paolo, Bussi, G., Cucinotta, C., Credi, A., Stoddart, J., Parrinello, M.

    Published 2008
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