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Digital Chemistry
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Molecular

Subgroups
The aim of the subgroups is to provide a discussion framework for researchers that share similar technical needs, face common challenges and study similar chemistries.

Digital Chemistry

The digital chemistry subgroup is focused on combining the use of automated feedback mechanisms, algorithmic control of chemistry and the use of robotic systems with real time reaction monitoring to enable the exploration of chemical systems which lie on a parameter “knife-edge” where stochastic effects can have large influence in the outcome of reaction networks. The Integrated Robotic platforms developed in the Cronin Digital Chemistry subgroup will enable the exploitation of chemical approaches where the sensitivity to initial conditions is prohibitive of traditional methods resulting in the discovery and reproducible of key products and methodologies.
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Hybrids

In the hybrids subgroups we have a wide range of projects that are primarily, but not exclusively, related to inorganic chemistry. The expertise in the group ranges from purely synthetic organic or inorganic chemists to biochemists, electrochemists, and theoretical chemists.

We meet every two months to discuss our progress and technical problems, and to create synergies and collaborations.
Subgroup Members:

Inorganic Biology

Research under the Inorganic Biology theme aims to put together a toolbox of materials which are either fully inorganic or have inorganic components; molecular metal oxides, hybrid-functionalised polyoxometalates and coordination compounds, which allows us to construct pre-designed complex chemical systems that have emergent properties, i.e. properties pertaining to the overall system rather than just its components. Key questions and topics that we are considering include:
- What roles could minerals and mineral surfaces have played in the origin of life?
- Self-growing microtubes and membrane architectures based on metal oxide species.
- What is the most complex that an inorganic material can be, and can it reach complexity levels found in some organic molecules of biological origin?
- Can inorganic systems be generated of comparable complexity / unit persistence to extant life forms?
- Can non-random distributions of aggregated products be consistently extracted from mixtures of small starting materials by exerting small external biases on the whole system.
Subgroup Members:

Molecular

The Molecular subgroup is focussed on the discovery and characterisation of new functional molecules consisting of redox active organic ligands, non-metal oxide templates and transition metal centres. Inorganic clusters represented by polyoxometalates having the potentials for use as water oxidation catalyst, electronics and energy storage materials (batteries) are the main research topic. Rational molecular design, innovative synthesis strategy and methods, advanced detection and characterisation techniques are employed in within our world-leading role in this area of research.
Subgroup Members:
Chemical Robotics
Digital Synthesis
Inorganic Devices
Inorganic Nanostructures
Inorganic and Synthetic Biology
Molecular Metal Oxides
Origin of Complexity
The Chemputer

Project Teams
Research project teams are responsible for delivering high quality research in specific areas of work.

Chemical Robotics

The chemical robotics team studies how robots and artificial intelligence (AI) could become tools for the exploration of complex physicochemical systems. Such systems can hardly be simulated in practical times and experiments must thus be performed on the real system – raising a number of interesting challenges. We take inspiration from the field of developmental robotics, with concepts such as goal babbling, intrinsic motivation, and maturational constraint, and apply them to the exploration such complex systems in the real world.

Recently, we proposed the use of robots and AI as tools to explore, discover, and optimize spatiotemporal dynamics of oil in water systems. By means of a robotic assistant – able to control composition, size, and position of droplets and video record their motion – and a genetic algorithm – able to make autonomous decision about which experiments to be performed - , we were able to explore and optimize system-level behaviour such as movement, division, and vibration.

We are now exploring the open-ended exploration of such systems and the role of the environment as an experimental variable impacting the expression of our physicochemical systems.
Team Members:

Digital Synthesis

The Digital Synthesis team is working on the evolution of the intersection of Chemistry and computer science. To accomplish this the different projects utilise machine learning, artificial intelligence, electronics design, fast prototyping and cutting edge engineering solutions. All these methods have seen fast development in recent years and we aim to bring them into use in chemistry to help deal with current and future challenges. We use and develop novel and ground breaking equipment and algorithms to perform chemistry and to collect data about it which we then analyse and use to further our understanding of the chemical system. We seek to integrate computer control, design and analysis with chemical work enabling chemists to ask deeper and more profound scientific questions.
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Inorganic Devices

In the Inorganic Devices team, we look for novel applications of inorganic materials and investigate bacterial response to the external environmental inputs. One of the targets of the team is to understand bacterial adaptation to antibiotics stress using automated continuous cell culture system.

We are also interested in taking advantage of the intrinsic electronic properties of polyoxometalates (POMs) as switchable molecular semiconductors to be used in the fabrication of nano-electronic devices. Another application that our team are working on is solar fuels. We aim to use inorganic materials to find a new way to split water using a redox mediator that could allow a one-step electrolysis of water with an electrical input, followed by the on demand release of hydrogen.
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Inorganic Nanostructures

The aim of the Inorganic Nanostructures team is to exploit our world-class expertise in polyoxometalate (POM) chemistry to gain a fundamental understanding of the synthesis and template-directed self-assembly of POMs in order to develop universal design principles, allowing for precise and rational control over structure. This will permit the development of new, nanostructured clusters and materials with attractive and theoretically predictable physical properties for wide ranging application in new processes and technologies.
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Inorganic and Synthetic Biology

The Inorganic and Synthetic Biology team deals with the emergence of complexity from reaction systems of simple building blocks. Our overarching goal is to understand how life-like systems can be made in the lab and how we can tell when that's been achieved (What is life? How can we measure that experimentally?).

We have a number of projects encompassing both experiment and theory. In experiments, we observe the actions of small biases / influences on recursive experiments involving mixtures of simple small molecules or specific building-blocks, and monitor analytically for a transition to a more ordered / non-random state. In theory, this transition is modelled, in order to understand what it would ‘look like’, and related to the complexity measure researched by the Origin of Complexity team.
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Molecular Metal Oxides

The Molecular Metal Oxides team is an inorganic synthetic hub for the Cronin Group. We focus on the preparation of Polyoxometalates (POMs) primarily via traditional “one-pot” synthesis, however we often collaborate with the teams using automated synthesis to provide our synthetic insight. We have an interest in the self-assembly and structural properties of POMs; specifically how the incorporation of different d- or f-block metallic species and non-metallic heteroatoms can influence the self-assembly process, and fundamentally alter the physical properties of POMs – particularly their electrochemical and redox behaviors. The team also includes hybrid-POMs synthesis where we investigate the marriage of inorganic POM building blocks with organic species, whether this be in a covalent fashion to create highly controllable building units, or in a non-covalent manner as ligands for large noble metal rings or structure influencing peptides for gigantic molybdenum POMs.
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Origin of Complexity

The 'Origin of Complexity' team deals with the emergence of complexity from reaction systems of simple building blocks. Our overarching goal is to understand how life-like systems can be made in the lab and how we can tell when that's been achieved (What is life? How can we measure that experimentally?).

We have a number of projects encompassing both experiment and theory. In experiments, we observe the emergence of complexity/patterns in the reaction of simple starting materials. In theory, this emergence is modelled, as are the bounds of what might be considered life (and the relationship between this and measurable parameters).
Team Members:

The Chemputer

The Chemputer is being developed by Cronin Group Plc, a discovery company focussing on developing a number of projects targeting important new chemicals, materials, formulations, and pharmaceuticals in important commercial areas
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