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Articles by William Barford
Singlet fission in carotenoid dimers - the role of the exchange and dipolar interactions
Singlet fission in carotenoid dimers – the role of the exchange and dipolar interactions† A theory of singlet fission in carotenoid dimers is presented which aims to explain the mechanism behind the creation of two uncorrelated triplets. Following the excitation of a carotenoid chain “bright” n1B+u state, there is ultrafast internal conversion to the intrachain “dark” 11B−u triplet-pair state.
Using the Haken-Strobl-Reineker Model to Determine the Temperature Dependence of the Diffusion Coefficient
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2024, XXXX, XXX RETURN TO ARTICLES ASAPPREVDynamicsNEXT * Cite this: J. Chem. Theory Comput. 2024, XXXX, XXX research-article ACS Publications.
Singlet Triplet-Pair Production and Possible Singlet-Fission in Carotenoids
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. Lett. 2022, XXXX, XXX RETURN TO ARTICLES ASAPPREVPhysical Insights in...Physical Insights into Quantum Phenomena and FunctionNEXT Dilhan Manawadu* Dilhan Manawadu Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford OX1 3QZ, United Kingdom Linacre College, University of Oxford, Oxford OX1 3JA, United Kingdom * , Darren J. Valentine Darren J.
Using spectroscopy to probe relaxation, decoherence, and localization of photoexcited states in π-conjugated polymers
Using spectroscopy to probe relaxation, decoherence, and localization of photoexcited states in π-conjugated polymers William Barford, *ab John L. A. Gardnerac and Jonathan R.
Zero-point energy and tunnelling: general discussion
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Quantum coherence in complex environments: general discussion
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Spectroscopic signatures of quantum effects: general discussion
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Emerging opportunities and future directions: general discussion
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Using Two-Dimensional Spectroscopy to Probe Relaxation, Decoherence, and Localization of Photoexcited States in pi-Conjugated Polymers
Using Two-Dimensional Spectroscopy to Probe Relaxation, Decoherence, and Localization of Photoexcited States in pi-Conjugated Polymers We use the coarse-grained Frenkel-Holstein model to simulate the relaxation, decoherence, and localization of photoexcited states in conformationally disordered π-conjugated polymers. The dynamics are computed via wave-packet propagation using matrix product states and the time evolution block decimation method.
Theory of optical transitions in curved chromophores
Using first order perturbation theory in the Born-Oppenheimer regime of the Frenkel-Holstein model, we develop a theory for the optical transitions in curved chromophores of π-conjugated polymers. Our key results are that for absorption, A, and emission, I, polarized parallel to the 0–0 transition, I 01/I 00 ≃ A 01/A 00 = S(N), where S(N) = S(1)/IPR is the effective Huang-Rhys parameter for a chromophore of N monomers and IPR is the inverse participation ratio.
Theory of optical transitions in π-conjugated macrocycles
We describe a theoretical and computational investigation of the optical properties of π-conjugated macrocycles. Since the low-energy excitations of these systems are Frenkel excitons that couple to high-frequency dispersionless phonons, we employ the quantized Frenkel-Holstein model and solve it via the density matrix renormalization group (DMRG) method. First we consider optical emission from perfectly circular systems.
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