Theoretical chemists’ daily work influences our understanding of the way the world works. From improving efficiencies in manufacturing processes to categorising new compounds and materials and helping other research areas extract useful knowledge from data, practical applications of theoretical chemistry will help us solve many future problems facing our society.
Playing a key role in physical chemistry, theoretical chemistry seeks to develop theories and explanations to understand the structure, movement and reactions of molecular systems in the absence of an experiment. By developing and applying novel computational and analytical techniques, theoretical chemists can predict molecular structure, dynamics, bonding, chemical reactivity and physical properties to provide ongoing experiments with new insights.
Our research covers a broad spectrum of theoretical and computational chemistry, principally within the biological and physical chemistry domains. Much of our work is predicated on the idea that if you cannot simulate a chemical process in detail, then you cannot claim to understand that process in detail. We work on both the development of novel theoretical approaches as well as the application of a range of techniques to “interesting” problems in modern chemistry. Irrespective of the level of theoretical novelty, our work requires large-scale computational investigation—either as an end unto itself for more applied work or to allow validation of new and modified theory.
Our research covers:
Our work is primarily computational and is performed at a variety of scales including:
Some of our recent work on interpretations of quantum mechanical electronic structure represents the first serious progress with truly novel fundamental insight since the early days of quantum mechanics.
Y. Liu, P. Kilby, T.J. Frankcombe and T.W. Schmidt, “The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction,” Nature Commun., 11 (2020) 1210.
H. Mai, T. Lu, Q. Sun, R. G. Elliman, F. Kremer, T. Duong, K. Catchpole, Q. Li, Z. Yi, T. J. Frankcombe and Y. Liu, “High performance bulk photovoltaics in narrow-bandgap centrosymmetric ultrathin ﬁlms,” Mater. Horizons, 7 (2020) 898.
T. Murakami and T.J. Frankcombe, “Non-adiabatic quantum molecular dynamics by the basis expansion leaping multi-conﬁguration Gaussian (BEL MCG) method: multi-set and single-set formalisms,” J. Chem. Phys., 150 (2019) 144112.
Y. Liu, P. Kilby, T. J. Frankcombe and T. W. Schmidt, “Calculating curly-arrows from ab initio wavefunctions,” Nature Commun., 9 (2018) 1436.
Q. Sun, D. Cortie, S. Zhang, T.J. Frankcombe, G. She, et al., “The formation of defect-pairs for highly efﬁcient visible light catalysts,” Adv. Mater., 2017 (2017) 1605123.
T.J. Frankcombe, “Explicit calculation of the excited electronic states of the photosystem II reaction centre,” Phys. Chem. Chem. Phys., 17 (2015) 3295.
W. Hu, Y. Liu, R.L. Withers, T.J. Frankcombe, L. Norén, A. Snashall, M. Kitchin, P. Smith, B. Gong, H. Chen, J. Schiemer, F. Brink and J. Wong-Leung, “Electron-pinned defect-dipoles for high-performance colossal permittivity materials,” Nature Mater., 12 (2013) 821.
Stenberg S; Stenqvist B; Woodward C; Forsman J, 2020, 'Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations', Physical chemistry chemical physics: PCCP, vol. 22, pp. 13659 – 13665
Vo P; Lu H; Ma K; Forsman J; Woodward CE, 2019, 'Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids', Journal of Chemical Theory and Computation, vol. 15, pp. 6944 – 6957
Sun D; Forsman J; Woodward CE, 2017, 'Molecular Simulations of Melittin-Induced Membrane Pores', The Journal of Physical Chemistry B, vol. 121, pp. 10209 - 10214