Computational Chemistry

Research Group webpage

Twitter: @scanlond81

Areas of interest

Our research primarily focuses on the electronic structure and defect chemistry of emerging materials for a broad range of applications. These include, but are not limited to, transparent conducting oxides (TCOs), photovoltaics (PV), thermoelectrics (TEs), photoelectrochemical (PEC) water splitting, solid-state lighting, X-ray and γ-ray radiation detectors, Li-ion and Na-ion batteries, solid oxide fuel cells (SOFCs), and topological insulators. A central theme of our work is the strategic use of rational chemical design to predict the properties of novel inorganic materials. We then conduct comprehensive electronic structure and defect chemistry analyses to evaluate their potential for these applications.

Representative publications:

A. G. Squires, L. Ganeshkumar, S. R. Kavanagh, C. N. Savory, D. O. Scanlon, Oxygen dimerization as a defect-driven process in bulk LiNiO₂, ACS Energy Letters, 8 4180 (2024) doi: 10.1021/acsenergylett.4c01307

W. Dou, K. B. Spooner, S. R. Kavanagh, M. Zhou, and D. O. Scanlon, Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from from Sb₂Si₂Te₆ to Sc₂Si₂Te₆, Journal of the American Chemical Society, 146 17679 (2024) doi: 10.1021/jacs.4c01838

X. Wang, S. R. Kavanagh, D. O. Scanlon, and A. Walsh, Upper efficiency limit of Sb₂Se₃ solar cells, Joule, 8 2105 (2024) doi: 10.1016/j.joule.2024.05.004

S. R. Kavanagh, A. G. Squires, A. Nicolson, I. Mosquera-Lois, A. M. Ganose, B. Zhu, K. Brlec, A. Walsh, and D. O. Scanlon, doped: Python toolkit for robust and repeatable charged defect supercell calculations, Journal of Open Source Software, 9 6433 (2024) doi: 10.21105/joss.06433

I. Mosquera-Lois, S. R. Kavanagh, A. Walsh, and D. O. Scanlon, Identifying the Ground State Structures of Point Defects in Solids, npj Computational Materials, 9 25 (2023) doi: 10.1038/s41524-023-00973-1

A. T. J. Nicolson, J. Breternitz, S. R. Kavanagh, Y. Tomm, K. Morita, A. G. Squires, M. Toval, A. Walsh, S. Schorr, and D. O. Scanlon, Interplay of static and dynamic disorder tunes the band gap of mixed-metal chalcohalide Sn₂SbS₂I₃, Journal of the American Chemical Society, 145 12509 (2023) doi: 10.1021/jacs.2c13336

A. J. Jackson, B. J. Parrett, J. Willis, A. M. Ganose, W. W. W. Leung, Y. Liu, B. A. D. Williamson, T. Kim, M. Hoesch, L. Veiga, R. Kalra, J. Neu, C. A. Schmuttenmaer, T.-L. Lee, A. Regoutz, T. D. Veal, R. G,. Palgrave, R. Perry, and D. O. Scanlon, Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb₂O₆, ACS Energy Letters, 7 3807 (2022) doi: 10.1021/acsenergylett.2c01961

Y. Wang, S. R. Kavanagh, I. Burgués-Ceballos, A. Walsh, D. O. Scanlon, and G. Konstantatos, Cation disorder engineering yields AgBiS₂ nanocrystals with enhanced optical absorption for efficient ultrathin solar cells, Nature Photonics, 16, 235 (2022) doi: 10.1038/s41566-021-00950-4

Research Group webpage

Areas of interest

The Beames group interrogate the chemistry of trace, transient atmospheric species using cavity enhanced techniques and computational chemistry models. Recently the group investigated the temperature dependence of several Criegee intermediate-alcohol reactions, in collaboration with the Knowles group. New modelling is being undertaken in collaboration with the Rickard group (York).

The Beames group also investigates the photodynamics of novel phosphors and upconverting systems, synthesised by the Pope group at Cardiff University. The group uses a range of optical time resolved spectroscopies and relativistic computational approaches, and applies small-molecule methods to tackle these complex systems. A recent example of research in this area was the modification of molecular symmetry to tune optical properties of Ir(III) complexes. These compounds have been found to be highly efficient light upconverting materials.

To further this research, in collaboration with the Richards group, Dr Beames has helped develop a suite of transient, time resolved electron paramagnetic resonance (EPR) instrumentation. This includes combining fixed and tuneable laser and lamp sources with pulsed EPR. This instrumentation enhances our spectroscopic investigations of light upconverting materials.

The Beames group uses electronic spectroscopy, mass spectroscopy, DFT and semi-empirical GFN-xTB2 to investigate the tuning and photobleaching of toxic chemical colourimetric detection systems. This is in collaboration with the Fallis group at Cardiff University.

Twitter: @soft_matter_dc

Areas of interest

With expertise in computation and theory, our research is at the interface of soft matter and advanced materials, currently focused on optimally designing soft advanced materials and devising strategies for their sustainable fabrication that exploits self-assembly routes for a range of building blocks, from molecular to microscale. We are particularly interested in designing novel photonic, phononic, mechanical and opto-electronic materials for sensing, lasing and energy harvesting. We are also interested in developing fundamental understanding of physical phenomena in soft matter, for example, pathways for phase transitions, and, in particular, crystallisation. In the pursuit of developing soft advanced materials by design, we develop, adapt and apply a variety of computational methods to investigate the structures, phase behaviour and properties of soft matter, especially colloids, liquid crystals, and polymers.

Representative publications:

A. Neophytou, F. W. Starr, D Chakrabarti and F. Sciortino, Proc. Natl. Acad. Sci. USA 121, e2406890121 (2024).
Hierarchy of topological transitions in a network liquid

L.-N. A. Williams, A. Neophytou, R. F. Garmann, D. Chakrabarti, V. N. Manoharan, Nanoscale 16, 3121 (2024).
Effect of coat-protein concentration on the self-assembly of bacteriophage MS2 capsids around RNA

W. Flavell, A. Neophytou, A. Demetriadou, T. Albrecht and D. Chakrabarti, Adv. Mater. 35, 2211197 (2023).
Programmed Self-Assembly of Single Colloidal Gyroids for Chiral Photonic Crystals

A. Neophytou, D. Chakrabarti and F. Sciortino, Nat. Phys. 18, 1248 (2022).
Topological nature of the liquid–liquid phase transition in tetrahedral liquids

A. Neophytou, D. Chakrabarti and F. Sciortino, Proc. Natl. Acad. Sci. USA 118, e2109776118 (2021).
Facile self-assembly of colloidal diamond from tetrahedral patchy particles via ring selection

A. Neophytou, V. N. Manoharan and D. Chakrabarti, ACS Nano 15, 2668 (2021).
Self-Assembly of Patchy Colloidal Rods into Photonic Crystals Robust to Stacking Faults

A. B. Rao, J. Shaw, A. Neophytou, D. Morphew, F. Sciortino, R. L. Johnston and D. Chakrabarti,
ACS Nano 14, 5348 (2020).
Leveraging Hierarchical Self-Assembly Pathways for Realizing Colloidal Photonic Crystals

D. Morphew, J. Shaw, C. Avins and D. Chakrabarti, ACS Nano 12, 2355 (2018).
Programming Hierarchical Self-Assembly of Patchy Particles into Colloidal Crystals via Colloidal Molecules

Areas of interest

• Computational discovery and design of functional molecules and materials at the atomic scale
• Automated and autonomous approaches to large-scale, high-throughput computational screening
• Machine/deep learning augmented molecular modelling that tackles size and complexity challenges

Applied artificial intelligence (AI) for chemistry:

• intelligent high-throughput screening with heuristic techniques
• deconvolution of complex, multivariate relationships in (big) chemical data
• predictive and explainable graph neural networks for molecules and materials
• semantic AI ‘chemists’ extracting latent knowledge from literature and hypothesizing new research
• automated analysis of lab instrument data, enabled by deep learning
• generative learning for inverse design of functional molecules and materials

Data-driven, adaptive design of experiments, using Bayesian optimization, evolutionary algorithms, and recommender systems.

Interactive data visualization improving human interpretability of high-dimensional structure–property–function correlations in big chemical data.

Professor Giovanni Costantini

• Professor of Physical Chemistry
• School of Chemistry
• Email: g.costantini@bham.ac.uk
• Research Group webpage

Twitter: @CostantiniGroup

Areas of interest

The research activities in our group are focused on two main overarching objectives:

• Exploring the fundamental interactions and properties of functional molecular units on solid surfaces
• Developing new methods for the characterisation of functional molecules by exploiting the high- and ultrahigh resolution analytical techniques of surface nanoscience

Dr Ganna (Anya) Gryn’ova

• Associate Professor of Computational Chemistry
  Birmingham Fellow
• School of Chemistry
• Email: g.grynova@bham.ac.uk

Areas of interest

The CCC group uses theoretical and computational chemistry, physics, and materials science in combination with chemical machine learning to explore and exploit diverse functional organic and hybrid materials and molecules. We are particularly interested in several classes of materials: graphene-based materials (GBMs), covalent-organic frameworks (COFs), and hyperbranched polymers (HBPs) – in the context of their applications in capture, storage, transport, and/or catalytic transformations of therapeutic molecules and environmental pollutants. Functional organic molecules and materials are central to our research efforts:

1. to establish the role of topology in materials chemistry,
2. to predict emergent properties in complex compounds and in molecule-material complexes from their individual components / building blocks / fragments, and
3. to develop explainable AI tools for exploring the infinite chemical space rationally and efficiently.

Representative publication:
M. Ernst*, G. Gryn’ova*, Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective, ChemPhysChem 2022, 23, e202200098

• Research Group webpage
  
• Twitter: @DominikJKubicki

Areas of interest

Solid-state MAS NMR gives unique element-specific and quantitative insight into local structure, structural dynamics, and chemical transformations in materials.

Dominik's group uses various synthetic strategies in conjunction with solid-state NMR, diffraction, optical spectroscopies and computational structure prediction strategies to make and understand the new materials our society needs to become more sustainable and end reliance on fossil fuels. Some of our areas of research include:

• chemical transformations in metal halide perovskites
• new materials discovery for optoelectronics
• new solid-state NMR approaches to functional materials
• mechanosynthesis - nearly 100% atom-efficient synthesis of optoelectronic materials

The group works closely with The UK High-Field Solid-State NMR Facility, which hosts the state-of-the-art 850 MHz, 1 GHz, and soon, 1.2 GHz solid-state NMR systems.

Representative publications:

Kubicki, D. J.; Prochowicz, D.; Hofstetter, A.; Ummadisingu, A.; Emsley, L. Speciation of Lanthanide Metal Ion Dopants in Microcrystalline All-Inorganic Halide Perovskite CsPbCl₃. J. Am. Chem. Soc. 2024, 146 (14), 9554–9563.

Wiktor, J.; Fransson, E.; Kubicki, D.; Erhart, P. Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations. Chem. Mater. 2023, 35 (17), 6737–6744.

Kubicki, D. J.; Stranks, S. D.; Grey, C. P.; Emsley, L. NMR Spectroscopy Probes Microstructure, Dynamics and Doping of Metal Halide Perovskites. Nat Rev Chem 2021, 5 (9), 624–645.

Dr Julia Lehman

• Associate Professor in Physical Chemistry
• School of Chemistry
• Email: j.lehman@bham.ac.uk
• Research Group webpage
  
• Twitter: @juliahlehman

Areas of interest

The Lehman Group is interested in studying gas phase chemical reactions under a variety of temperature and pressure regimes in order to understand the way in which reaction potential energy surfaces dictate product branching ratios and reaction rate coefficients. There are various tools, both experimental and computational, that the group uses to achieve this goal and apply their findings to atmospheric or interstellar chemistry.

Representative publication:

D. I. Lucas, C. J. Kavaliuskas, M. A. Blitz, D. E. Heard, and J. H. Lehman, “Ab Initio and Statistical Rate Theory Exploration of the CH (X²Π) + OCS Gas-Phase Reaction”, J. Chem. Phys. A, 2023, 127, 6509.

Dr Nanna Holmgaard List

• Assistant Professor of Computational Chemistry
• School of Chemistry
• Email: n.h.list@bham.ac.uk
• Twitter: @ListNanna

Dr Adam Michalchuk

• Assistant Professor of Physical Chemistry
• School of Chemistry
• Email: a.a.l.michalchuk@bham.ac.uk
• Research Group webpage
  
• Twitter: @amichalchuk

Areas of interest

The Michalchuk group is interested in understanding how the dynamics of materials influence their properties and reactivity. We are particularly interested in the links between material dynamics and a material’s response to mechanical force – mechanochemistry – with active research in both static and dynamic high-pressure science. Our research interests span many types of functional molecular solid, from energetic materials (explosives, propellants, pyrotechnics) to pharmaceutical solids and beyond.

Whilst our main research activities are in computational chemistry (mainly with various flavors of DFT and ab initio molecular dynamics), we regularly supplement our calculations with structural or spectroscopic data collected at international synchrotron and neutron facilities.

Representative publications:

X Liu et al (2021) High-pressure reversibility in a plastically flexible coordination polymer crystal, Nature Commun. 12(1), 3871

AAL Michalchuk et al (2021) Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping, J. Chem. Phys. 154(6), 064105

AAL Michalchuk (2023) The mechanochemical excitation of crystalline LiN₃, Faraday Discuss. 241, 230-249

IL Christopher et al. (2023) Is the impact sensitivity of RDX polymorph dependent? J. Chem. Phys. 158(12), 124115

B Bhattacharya et al (2023) An atomistic mechanism for elasto-plastic bending in molecular crystals. Chem. Sci., 14(13), 3441-3450

• Research Group webpage

Areas of interest

In the Stavros Lab, we use state-of-the-art laser spectroscopy techniques to track energy-energy flow in molecules following absorption of solar radiation. Why is this important? When a molecule absorbs ultraviolet radiation (UVR), several processes can occur. Non-radiative (ie non-light emitting) decay is one of these and is responsible for driving the underlying photoprotection mechanisms in a myriad of molecular systems including plants and microbial species.

Deciphering these non-radiative decay mechanisms unlocks knowledge that can assist in developing new photothermal materials. For example, developing biomimetic UVR filters for skincare application and molecular heaters to boost plant growth during cold snaps.

Representative publications:

New theoretical insights on the nonradiative relaxation mechanism of the core structure of mycosporines: the amino-cyclohexenone central template. S. Roshan, M. Hymas, V.G. Stavros and R. Omidyan, J. Chem. Phys., 2024, 161, 094301

​A multipronged bioengineering, spectroscopic and theoretical approach in unravelling the excited state dynamics of the archetype mycosporine amino acid. M. Hymas, S. Wongwas, S. Roshan, A.L. Whittock, C. Corre, R. Omidyan and V.G. Stavros
J. Phys. Chem. Lett., 2024, 15, 7424.

Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy. J. Dalton, J.M. Toldo, F. Allais, M. Barbatti and V.G. Stavros. J. Phys. Chem. Lett., 2023, 14, 8771

Spectroscopic insight on impact of environment on natural photoprotectants
A.L. Whittock, X. Ding, X.E. Ramirez Barker, N. Auckloo, R.A. Sellers, J.M. Woolley, K. Tamareselvy, M. Vincendet, C. Corre, E. Pickwell-MacPherson and V.G. Stavros. Chem. Sci., 2023, 14, 6763

Dr Andrew Tarzia

• Assistant Professor of Computational Chemistry for Synthesis & Materials
• School of Chemistry
• Email : a.tarzia@bham.ac.uk
• Research Group webpage

Areas of interest

The Tarzia Research Group builds robust open-source software and develops low-cost computational workflows to discover and design (supra)molecular materials. We use multiscale modelling to capture structure-property relationships and guide experimental decision making. We currently focus on the design of molecular capsules (porous molecules, such as metal-organic cages) through strong collaborations with experimental chemists. The key challenges to our work are:

1. Efficiently enumerating and predicting structures from an immense pool of candidates
2. Designing from scratch functional molecules
3. Bridging the gap between experimental conditions and computational modelling at high-throughput

Representative publication:    A. Tarzia, K. E. Jelfs, Chem. Commun., 2022,58, 3717-3730

Graphical abstract: Unlocking the computational design of metal-organic cages

Our collaborators include University colleagues, national partners and funding bodies, and international organisations. Our research is supported by the UKRI, Faraday Institution, charity Leverhulme Trust, and industry partners including AWE plc, Jaguar Land Rover Automotive plc (JLR), and Johnson Matthey.

Members of the Section enable effective knowledge transfer in partnership with collaborators and the University’s Enterprise Team.

Please contact individual research group leaders for more information on their particular topic of research.

For more general enquiries about working with the Computational Chemistry Section, please contact David Scanlon, Section Lead.

Information on various postgraduate (PhD and Masters) degree opportunities can be found on our postgraduate opportunities page and on the group websites as linked above.