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Research data underpinning the paper titled “24-carat DNA: Integrating tunable electronically-delocalised coordination chains into discrete DNA duplexes"

Version 2 2024-07-16, 15:52
Version 1 2024-07-15, 15:45
dataset
posted on 2024-07-16, 15:52 authored by Andrew HoultonAndrew Houlton, James Quirk, Osama El-Zubir, Benjamin R. Horrocks, James Dawson

Emission spectroscopy was performed using a SPEX Fluoromax spectrofluorimeter.

UV-vis spectra were measured using a NanoDrop™ OneC UV-Vis spectrophotometer.

The circular dichroism (CD) spectra were acquired using a Jasco J-810 Spectropolarimeter.

Melting curves were obtained using a Jasco J-810 Spectropolarimeter.

Geometry optimisations were carried out using density functional tight binding (DFTB) theory41 as implemented in the code DFTB+.

UV-Vis and CD spectra were simulated by single-point TD-DFT calculations at the DFTB+ geometry. Calculations of vertical excitation energies for 500 states to cover the range up to 250 nm were carried out using the B3LYP functional and def2-SVP basis set using Gaussian 09.

Funding

Coordination polymer approach to DNA functionalisation and assembly

Engineering and Physical Sciences Research Council

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Mastering Ion Transport at the Microscale in Solid Electrolytes for Solid-State Batteries

Engineering and Physical Sciences Research Council

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MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM

Engineering and Physical Sciences Research Council

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HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM

Engineering and Physical Sciences Research Council

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The Materials and Molecular Modelling Hub

Engineering and Physical Sciences Research Council

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