Search Results - "Functional Theory"

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

Subjects: “…density functional theory…”
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Modelling excited states of weakly bound complexes with density functional theory by Briggs, Edward A., Besley, Nicholas A.

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

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Extending density-functional theory to molecules in magnetic fields by Furness, J.W.

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

Subjects: “…density functional theory ; CO2 reduction ;…”
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A first principles determination of the orientation of H3O+ in hydronium by Gale, Julian, Wright, Kathleen, Hudson-edwards, Karen

Subjects: “…density functional theory…”
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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

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

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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.

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

Subjects: “…density functional theory…”
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Molecular Spectroscopy of Nano- and Bio-Systems Using Quantum Chemistry by Foerster, Aleksandra

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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.

Subjects: “…arsenic; back-bonding; density functional theory; diarsene; uranium…”
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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.

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Kinetic analysis of Copper(I)/Feringa-Phosphoramidite Catalysed AlEt3 1,4-Addition to Cyclohex-2-en-1-one by Willcox, Darren, Nouch, Ryan, Kingsbury, Alexander, Robinson, David, Carey, Joe V., Brough, Steve, Woodward, Simon

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Terminal uranium(V/VI) nitride activation of carbon dioxide and carbon disulfide: factors governing diverse and well-defined cleavage and redox reactions by Cleaves, Peter A., Kefalidis, Christos E., Gardner, Benedict M., Tuna, Floriana, McInnes, Eric J.L., Lewis, William, Maron, Laurent, Liddle, Stephen T.

Subjects: “…carbon dioxide; carbon disulfide; density functional theory; nitride; uranium…”
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Electronic structure models of phosphorus 0-doped silicon by Carter, Damien, Warschkow, O., Marks, Nigel, McKenzie, D.

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The SIESTA method for ab initio order-N materials simulation by Gale, Julian, Soler, J., Artacho, E., Garcia, A., Junquera, J., Ordejon, P., Sanchez-Portal, D.

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Modelling UV/Vis spectroscopy using density functional theory by Wickham, Katherine

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An inverted-sandwich diuranium μ-η5:η5-cyclo-P5 complex supported by U-P5 δ-bonding by Gardner, Benedict M., Tuna, Floriana, McInnes, Eric J.L., McMaster, Jonathan, Lewis, William, Blake, Alexander J., Liddle, Stephen T.

Subjects: “…cyclo-P5; density functional theory; phosphorus; uranium; δ bonding…”
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Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory by Ford, M., Hoft, R., Gale, Julian

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