Search Results - "computational chemistry"

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  1. 1
    The integration of computational chemistry algorithms into a multimedia environment

    The integration of computational chemistry algorithms into a multimedia environment by Hyde, Richard T.

    Published 1996
    “…The second study involves the design of instructional courseware that combines interactive computational chemistry tools and 'talking head' video narration. …”
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  2. 2
    Mechanisms of retention on porous graphitic carbon: Chromatographic and computational chemistry studies

    Mechanisms of retention on porous graphitic carbon: Chromatographic and computational chemistry studies by Simpson, David A

    Published 2001
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  3. 3
    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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  4. 4
    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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  5. 5
    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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  6. 6
    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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  7. 7
    In-silico selection of aptamer: a review on the revolutionary approach to understand the aptamer design and interaction through computational chemistry

    In-silico selection of aptamer: a review on the revolutionary approach to understand the aptamer design and interaction through computational chemistry by Sabri, Mohamad Zulkeflee, Abdul Hamid, Azzmer Azzar, Sayed Hitam, Sharifah Mariam, Abdul Rahim, Mohd. Zulkhairi

    Published 2019
    “…In conclusion, the advancement of computational chemistry provides a promising future for the aptamers research. © 2019 Elsevier Ltd.…”
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  8. 8
    N′-(1,3-Benzothiazol-2-yl)benzenesulfonohydrazide: crystal structure, Hirshfeld surface analysis and computational chemistry

    N′-(1,3-Benzothiazol-2-yl)benzenesulfonohydrazide: crystal structure, Hirshfeld surface analysis and computational chemistry by Baddeley, T. C., Souza, Marcus V. N. de, Wardell, James L., Jotani, Mukesh M., Tiekink, Edward R. T. *

    Published 2019
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  9. 9
    2-Methyl-4-(4-nitrophenyl)but-3-yn-2-ol: crystal structure, Hirshfeld surface analysis and computational chemistry study

    2-Methyl-4-(4-nitrophenyl)but-3-yn-2-ol: crystal structure, Hirshfeld surface analysis and computational chemistry study by Caracelli, Ignez, Zukerman-Schpector, Julio, Schwab, Ricardo S, Silva, Everton M, Jotani, Mukesh M., Tiekink, Edward R. T. *

    Published 2019
    “…The aforementioned interactions are readily identified in the calculated Hirshfeld surface. Computational chemistry indicates there is a significant energy, primarily electrostatic in nature, associated with the hydroxy-O—HO(hydroxy) hydrogen bonds. …”
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  10. 10
    2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry

    2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry by Caracelli, Ignez, Zukerman-Schpector, Julio, Traesel, Henrique J., Olivato, Paulo R., Jotani, Mukesh M., Tiekink, Edward R. T. *

    Published 2019
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  11. 11
    1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry

    1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry by Jotani, Mukesh M., Lee, See Mun *, Lo, Kong Mun *, Tiekink, Edward R. T. *

    Published 2019
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  12. 12
    1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry

    1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry by Dallasta Pedroso, Sofia, Caracelli, Ignez, Zukerman-Schpector, Julio, Soto-Monsalve, Monica, De Almeida Santos, Regina H., Correia, Carlos Roque D., Llanes Garcia, A. L., Kwong, Huey Chong *, Tiekink, Edward R. T. *

    Published 2020
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  13. 13
    4-Nitrobenzyl 3,4-bis(acetyloxy)-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry

    4-Nitrobenzyl 3,4-bis(acetyloxy)-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry by Dallasta Pedroso, S., Caracelli, Ignez, Zukerman-Schpector, Julio, Soto-Monsalve, M., De Almeida Santos, R. H. De, Correia, Carlos Roque D., Llanes Garcia, A. L., Kwong, Huey Chong *, Tiekink, Edward R. T. *

    Published 2020
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  14. 14
    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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  15. 15
    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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  16. 16
    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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  17. 17
    Towards isolation of alkane and CO2 complexes

    Towards isolation of alkane and CO2 complexes by Insley, Aaron

    Published 2023
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  18. 18
    Methyl 3-[(1-benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)formamido]propanoate: crystal structure, Hirshfeld surface analysis and computational chemistry

    Methyl 3-[(1-benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)formamido]propanoate: crystal structure, Hirshfeld surface analysis and computational chemistry by Caracelli, Ignez, Zukerman-Schpector, Julio, Kwong, Huey Chong *, Tiekink, Edward R. T. *

    Published 2020
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  19. 19
    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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  20. 20
    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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