研究领域

Physical and Theoretical Chemistry

Conjugated molecules (e.g., polymers, nanotubes, porphyrins and DNA) occur widely in many biological and synthetic systems. Examples include, polymer optoelectronic devices, light harvesting complexes and cells. They are characterised by strong electron-electron interactions and electron-nuclear coupling. Part of my research is focussed on understanding the effect of these interactions on the electronic and optical properties of conjugated macromolecules. In addition, the role of disorder and dissipative processes on the loss of electronic phase coherence in macromolecular systems is also being investigated. A further aim is to predict how the electronic and optical behaviour of condensed phases is determined by the multi-scale structures of the component molecules. These goals are being pursued using a variety of theoretical methods and computational techniques (e.g., DMRG and CI-S).

近期论文

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Optical Transitions in Conjugated Polymers Theory of optical transitions in conjugated polymers I: Ideal systems, W. Barford and M. Marcus, J. Chem. Phys. 141, 164101 (2014) Theory of optical transitions in conjugated polymers II: Real systems, M. Marcus, O. R. Tozer, and W. Barford, J. Chem. Phys. 141, 164102 (2014) Exciton Localization in Disordered Conjugated Polymers Local exciton ground states in disordered polymers, D. V. Makhov and W. Barford, Phys. Rev. B 81, 165201 (2010) Exciton localization in polymers with static disorder, W. Barford and D. Trembath, Phys. Rev. B 80, 165418 (2009) Electronic Processes in Conjugated Polymers Theory of exciton transfer and diffusion in conjugated polymers, W. Barford and O. R. Tozer, J. Chem. Phys. 141, 164103 (2014) Exciton dynamics in disordered poly(para-phenylene vinylene) 1: Ultra-fast interconversion and dynamical localization, O. R. Tozer and W. Barford, J. Phys. Chem. A 116, 10310 (2012) Spin-orbit interactions between inter-chain excitations in conjugated polymers, W. Barford, R. J. Bursill, and D. V. Makhov, Phys. Rev. B 81, 35206 (2010) Exciton transfer integrals between polymer chains, W. Barford, J. Chem. Phys. 126, 134905 (2007) Theory of the singlet exciton yield in light emitting polymers, W. Barford, Phys Rev B 70, 205204 (2004) Excited State Properties of Conjugated Polymers Excited states in polydiacetylene chains: A density-matrix-renormalization-group study, G. Barcza, W. Barford, F. Gebhard, and O. Legeza, Phys. Rev. B 87, 245116 (2013) Symmetry-adapted density matrix renormalization group calculations of the primary excited states of poly(p-phenylene vinylene), R. J. Bursill and W. Barford, J. Chem. Phys. 130, 234302 (2009) Excitons in conjugated polymers: wavefunctions, symmetries and quantum numbers, W. Barford and N. Paiboonvorachat, J. Chem. Phys. 129, 164716 (2008) Miscellaneous Localization of large polarons in the disordered Holstein model, O. R. Tozer and W. Barford, Phys. Rev. B 89, 155434 (2014) Quantized lattice dynamic effects on the Peierls transition of the extended Hubbard model, C. J. Pearson, W. Barford, and R. J. Bursill, Phys. Rev. B 83, 195105 (2011) Quantized lattice dynamic effects on the spin-Peierls transition, C. J. Pearson, W. Barford, and R. J. Bursill, Phys. Rev. B 82, 144408 (2010) Excitons in conjugated polymers: A tale of two particles, W. Barford, J. Phys. Chem. A 117, 2665 (2013) Book Electronic and Optical Properties of Conjugated Polymers, W. Barford, Oxford University Press (2013)