Search Results - "DFT"

Thermal and photochemical mechanisms for cyclobutane formation in bielschowskysin biosynthesis by Tang, Bencan, Simion, Robert, Paton, Robert S.

Subjects: “…biosynthesis; concerted; cyclization; DFT; transition states…”
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SIESTA input and output files for calculations on the S22 data set by Carter, Damien, Rohl, Andrew

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Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals by Demichelis, Raffaella, Noel, Y., D'Arco, P., Rerat, M., Zicovich-Wilson, C., Dovesi, R.

Subjects: “…DFT…”
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Some ruthenium complexes containing cyanocarbon ligands: syntheses, structures and extent of electronic communication in binuclear systems by Bruce, M., Buntine, Mark, Costuas, K., Ellis, B., Halet, J., Low, P., Skelton, B., White, A.

Subjects: “…DFT…”
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Caged Compounds: A Novel Synthesis of Homocubane and its Analogues and Gold-(I) Catalysed Propargylation of Azinium Salts by Smithson, Jack

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Supramolecular architecture of [AsPh2Br2]2[(Br3)−…(Br2)…(Br3)−] obtained by bromination of (AsPh2)2S by Silaghi-Dumitrescu, Luminita, Attia, Amr A.A., Silaghi-Dumitrescu, Radu, Blake, Alexander J., Sowerby, D. Bryan

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Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method by Kumar, Chandan, Fliegl, Heike, Jensen, Frank, Teale, Andrew M., Reine, Simen, Kjaergaard, Thomas

Subjects: “…Kohn-Sham DFT response theory…”
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Effect of strain and diameter on electronic and charge transport properties of indium arsenide nanowires by Razavi, Pedram, Greer, James C.

Subjects: “…InAs nanowires; Strain; Charge transport; Semiconductors; DFT; Meta-GGA…”
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Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study by Jarvis, Samuel Paul, Sweetman, Adam, Lekkas, Ioannis, Champness, Neil R., Kantorovich, Lev, Moriarty, Philip

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The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks by Lennox, Matthew J., Bound, Michelle, Henley, Alice, Besley, Elena

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Synthesis, modification and application of metal organic frameworks and their derivatives by Mu, Xueliang

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A survey of digital image watermarking techniques by Potdar, Vidyasagar, Han, Song, Chang, Elizabeth

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The interstellar gas-phase formation of CO2 - Assisted or not by water molecules? by Rohl, Andrew, Talbi, D., Chandler, G.

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Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation by Fristrup, P., Lassen, P., Tanner, D., Jalkanen, Karl

Subjects: “…DFT…”
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Incorporation of water in iron-free ringwoodite: A first-principles study by Blanchard, M., Balan, E., Wright, Kathleen

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Computational analysis of the taxadiene synthase reaction pathway by Amory, Ross

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Density functional theory study of the adsorption of elemental mercury on a 1T-MoS2 monolayer by Mu, Xue-liang, Gao, Xiang, Zhao, Hai-tao, George, Michael, Wu, Tao

Subjects: “…1T-MoS2 monolayer; Mercury capture; Adsorption mechanism; Density functional theory (DFT)…”
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A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies by Jalkanen, Karl, Gale, Julian

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A comparative study of mechanisms of the adsorption of CO2 confined within graphene–MoS2 nanosheets: a DFT trend study by Enujekwu, Francis M., Ezeh, Collins I., George, Michael W., Xu, Mengxia, Do, Hainam, Zhang, Yue, Zhao, Haitao, Wu, Tao

Subjects: “…Adsorption mechanisms; density functional theory (DFT); graphene–MoS2 nanosheets; CO2…”
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Synthesis and tautomerism study of 6-benzoylmethyl-1,3,5-triazin-2,4-diamine by Sachdeva, N., Dolzhenko, Anton, Chui, W.

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