Publications co-authored with Hainam Do

14. Rogers, D.M.; Do, H.; Hirst, J.D., An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. J. Phys. Chem. B, 128, 7350–7361 (2024).
DOI: http://dx.doi.org/10.1021/acs.jpcb.4c02582

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13. Guo, Z.; Yang, F.; Li, X.; Zhu, H.; Do, H.; Fow, K.L.; Hirst, J. D.; Wu. W.; Ye, Q.; Peng, Y.; Wu, H. B.; Wu, A.; Xu, M., Electrocatalytic CO2 reduction to C2H4: From Lab to Fab. J. Energy Chem., 90, 540–564 (2024).
DOI: http://dx.doi.org/10.1016/j.jechem.2023.11.019

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12. Guo, Z.; Zhu, H.; Yang, G.; Wu, A.; Chen, Q.; Yan, Z.; Fow, K.L.; Do, H.; Hirst, J.D.; Wu, T.; Xu, M., Synergistic engineering of heteronuclear Ni-Ag dual-atom catalysts for high-efficiency CO2 electroreduction with nearly 100% CO selectivity. Chem. Eng. J., 476, 146556 (2023).
DOI: http://dx.doi.org/10.1016/j.cej.2023.146556

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11. Jiang, L.; Hirst, J.D. & Do, H., Dynamic Disorder Drives Exciton Dynamics in Molecular Crystals: A Case Study. J. Phys. Chem. C, 127, 5519–5532 (2023).
DOI: http://dx.doi.org/10.1021/acs.jpcc.2c07984

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10. Rogers, D.M.; Do, H. & Hirst, J.D., Electronic Circular Dichroism of Proteins Computed Using a Diabatisation Scheme. Mol. Phys., 121, e2133748 (2023).
DOI: http://dx.doi.org/10.1080/00268976.2022.2133748

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9. Jiang, L.; Hirst, J.D. & Do, H., Structure-Property Relationships in Amorphous Thieno[3,2-b]thiophene- Diketopyrrolopyrrole-Thiophene-Containing Polymers. J. Phys. Chem. C, 126, 10842–10854 (2022).
DOI: http://dx.doi.org/10.1021/acs.jpcc.2c01650

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8. Segatta, F., Rogers, D.M., Dyer, N.T., Guest, E.E., Li, Z., Do, H., Nenov, A., Garavelli, M., Hirst, J.D., Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides. Molecules, 26, 396 (2021).
DOI: http://dx.doi.org/10.3390/molecules26020396

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7. Jiang, L., Rogers, D.M., Hirst, J.D. & Do, H., Force fields for macromolecular assemblies containing diketopyrrolopyrrole and thiophene. J. Chem. Theor. Comput., 16, 5150–5162 (2020).
DOI: http://dx.doi.org/10.1021/acs.jctc.0c00399

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6. Do, H., Hirst, J.D. & Wheatley, R.J., Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to CO2 + CH4. J. Phys. Chem. B, 116, 4535–4542 (2012).
DOI: http://dx.doi.org/10.1021/jp212168f
5. Do, H., Hirst, J.D. & Wheatley, R.J., Rapid calculation of the partition function of fluids. J. Chem. Phys., 135, 174105 (2011).
DOI: http://dx.doi.org/10.1063/1.3656296
4. Do, H., Wheatley, R.J. & Hirst, J.D., Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide. Phys. Chem. Chem. Phys, 13, 15708–15713 (2011).
DOI: http://dx.doi.org/10.1039/c1cp21419e
3. Oakley, M.T., Do, H., Hirst, J.D. & Wheatley, R.J., First principles predictions of thermophysical properties of refrigerant mixtures. J. Chem. Phys, 134, 114518 (2011).
DOI: http://dx.doi.org/10.1063/1.3567308
2. Do, H., Wheatley, R.J. & Hirst, J.D., Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation. Phys. Chem. Chem. Phys., 12, 13266–13272 (2010).
DOI: http://dx.doi.org/10.1039/C0CP00620C
1. Do, H., Wheatley, R.J. & Hirst, J.D., Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane and carbon dioxide. J. Phys. Chem. B, 114, 3879–3886 (2010).
DOI: http://dx.doi.org/10.1021/jp909769c