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Calculation of high-order virial coefficients for the square-well potential (2016)
Journal Article
Do, H., Feng, C., Schultz, A. J., Kofke, D. A., & Wheatley, R. J. (2016). Calculation of high-order virial coefficients for the square-well potential. Physical Review E, 94(1), doi:10.1103/PhysRevE.94.013301. ISSN 2470-0045

Accurate virial coefficients BN(λ,ε) (where ε is the well depth) for the three-dimensional square-well and square-step potentials are calculated for orders N = 5–9 and well widths λ = 1.1−2.0 using a very fast recursive method. The efficiency of the... Read More

Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials (2014)
Journal Article
Do, H., & Besley, N. A. (2014). Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials. Physical Chemistry Chemical Physics, 17(5), doi:10.1039/C4CP05424E. ISSN 1463-9076

Vibrational frequencies for carbon clusters, fullerenes and nanotubes evaluated using empirical carbon-carbon potentials are presented. For linear and cyclic clusters, frequencies evaluated with the reactive empirical bond order (REBO) potential prov... Read More

Proton transfer or hemibonding? The structure and stability of radical cation clusters (2013)
Journal Article
Do, H., & Besley, N. A. (2013). Proton transfer or hemibonding? The structure and stability of radical cation clusters. Physical Chemistry Chemical Physics, 15, doi:10.1039/C3CP52922C. ISSN 1463-9076

The basin hopping search algorithm in conjunction with second-order Moller-Plesset perturbation theory is used to determine the lowest energy structures of the radical cation clusters (NH_3)_n^+, (H_2O)_n^+, (HF)_n^+, (PH_3)_n^+, (H_2S)_n^+ and (HCl)... Read More

Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins (2013)
Journal Article
Do, H., Deeth, R. J., & Besley, N. A. (2013). Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins. Journal of Physical Chemistry B, 117(27), doi:10.1021/jp404107j. ISSN 1520-6106

The calculation of the electronic circular dichroism (CD) spectra of the oxidised form of the blue copper proteins plastocyanin and cucumber basic protein and the relationship between the observed spectral features and the structure of the active sit... Read More

Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond (2012)
Journal Article
Do, H., & Besley, N. A. (2012). Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond. Journal of Physical Chemistry A, 116(33), doi:10.1021/jp305807z. ISSN 1089-5639

The copper-sulphur bond which binds cysteinate to the metal centre is a key factor in the spectroscopy of blue copper proteins. We present theoretical calculations describing the electronically excited states of small molecules, including CuSH, CuSCH... Read More

Structural optimization of molecular clusters with density functional theory combined with basin hopping
Journal Article
Do, H., & Besley, N. A. Structural optimization of molecular clusters with density functional theory combined with basin hopping. Journal of Chemical Physics, 137(13), doi:10.1063/1.4755994. ISSN 0021-9606

Identifying the energy minima of molecular clusters is a challenging problem. Traditionally, search algorithms such as simulated annealing, genetic algorithms, or basin hopping are usually used in conjunction with empirical force fields. We have impl... Read More