Chemical innovations changing our world
Theoretical chemists鈥 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. 听
Playing a key role in physical chemistry, theoretical chemistry seeks to develop theories and explanations to understand the structure, movement听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听and physical properties to provide ongoing experiments with new insights.
Associated schools, institutes & centres
Impact
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 鈥渋nteresting鈥 problems in modern chemistry. Irrespective of the level of theoretical novelty, our work requires large-scale computational investigation鈥攅ither as an end unto itself for more applied work or to allow validation of new and modified theory.听
Our research covers:听
- accurate and scalable chemical quantum dynamics methodology听
- simulations of gas-surface chemistry and heterogeneous catalysis听
- materials defect engineering for new colossal permittivity dielectric materials听
- energetic materials and propellants听
- understanding the fundamental nature of quantum mechanical reality听
- complex behaviours in soft condensed matter.
Competitive advantage听
听Our work is primarily computational and is performed at a variety of scales including:听
- a few atoms treated with full quantum mechanical detail (including all quantum mechanical effects at the Schr枚dinger equation level for nuclei as well as electrons).听
- DFT modelling of condensed phase systems and catalytic surfaces.听
- statistical mechanical and continuum treatments of soft matter, ionic liquids, and biological membrane features. 听
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.听
Our researchers
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We have long-established and close research links to complementary groups within: 听
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Y. Liu, P. Kilby, T.J.听Frankcombe听and T.W. Schmidt, 鈥,鈥 Nature Commun., 11 (2020) 1210.听
H. Mai, T. Lu, Q. Sun, R. G. Elliman, F. Kremer, T. Duong, K. Catchpole, Q. Li, Z. Yi, T. J.听Frankcombe听and Y. Liu, 鈥,鈥 Mater. Horizons, 7 (2020) 898.听
T. Murakami and T.J.听Frankcombe, 鈥,鈥 J. Chem. Phys., 150 (2019) 144112.听
Y. Liu, P. Kilby, T. J.听Frankcombe听and T. W. Schmidt, 鈥,鈥 Nature Commun., 9 (2018) 1436.听
Q. Sun, D. Cortie, S. Zhang, T.J.听Frankcombe, G. She, et al., 鈥,鈥 Adv. Mater., 2017 (2017) 1605123.听
T.J.听Frankcombe, 鈥,鈥 Phys. Chem. Chem. Phys., 17 (2015) 3295.听
W. Hu, Y. Liu, R.L. Withers, T.J.听Frankcombe, L. Nor茅n, A.听Snashall, M. Kitchin, P. Smith, B. Gong, H. Chen, J. Schiemer, F. Brink and J. Wong-Leung, 鈥,鈥 Nature Mater., 12 (2013) 821.听
Stenberg S;听Stenqvist听B; Woodward C; Forsman J, 2020, '',听Physical chemistry听chemical听physics:听PCCP, vol. 22, pp. 13659 鈥 13665听
Vo P; Lu H; Ma K; Forsman J; Woodward CE, 2019,听', Journal of Chemical Theory and Computation, vol. 15, pp. 6944 鈥 6957听
Sun D; Forsman J; Woodward CE, 2017, '', The Journal of听Physical Chemistry听B, vol. 121, pp. 10209 - 10214听
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- New quantum dynamics methodology using Gaussian basis functions for the nuclear wave function.听
- Fundamental insights into the electronic structure associated with the bonding in molecules, including extracting banana bonds, lone pairs听and spin unpairing from high-level ab initio quantum chemistry calculations.听
- Breakdown of the 鈥渃onstant surface normal velocity鈥 approximation in combustion.听
- Engineered defects for dielectric materials used in manufactured electronic components.