Augmented Reality for Enhanced Chemical Communication

Computational chemistry uses computer simulation to solve chemical problems. Based on decades of synthetic experience in the Ley group, we are aiming to create a general and comprehensive approach to rationalise organic reactivity and predict new reactions using computational chemistry tools. We are currently looking into the following reactions in relationship to flow chemistry platforms:

• Predicting regioselectivity of lithiation reactions
• Formation of substituted benzynes from α-lithiated aromatic halides
• Mechanistic studies to rationalise and predict reactivity of
  nitriles in silico
• SAR relationships for the nucleophilic difluorination of carbonyl compounds

Main project contact: Dr Mikhail Kabeshov

Augmented Reality (AR) is a new technology as well as a field of research sitting at the interface of Virtual Reality (VR), Artificial Intelligence (AI) and Computer Graphics (CG). In AR applications, artificial data are overlaid on to the real world environment, therefore endowing it with additional information in a new interactive manner. The widespread adoption of increasingly powerful and compact computing devices provides great potential for the development of new powerful applications in many areas. AR has already impacted chemistry for educational purposes, but we believe that this technology will become a valuable tool for enhanced illustration of chemical communications.

We aim to develop fully automated procedures for chemists to visualise structures, molecular properties, reaction mechanisms and equipment used to perform flow chemistry processes. We are  currently developing applications for the AR representation for:

• X-Ray diffraction data
• Computational chemistry studies
• 3D structure optimisation
• Conformational analysis
• Transition state search
• IRC (reaction pathway) calculations
• 3D structure of molecular orbitals
• 3D mapping of the electrostatic potential
• New flow laboratory equipment prototypes

We will also develop fully interactive models on portable devices as “marker-less” AR experience.

Main project contacts: Dr Mikhail Kabeshov and Dr Éric Śliwiński

References
http://socialcompare.com/fr/comparison/augmented-reality-sdks

Uses of AR in Chemical Education:
http://youtu.be/iT2ek8N0VlY
http://youtu.be/iFJCp_m2iVY
 

Our Computer Aided Synthesis Planning (CASP) programme aims to develop an integrated platform for chemical information resources: computational, experimental and database.

The resources will be interfaced using informatics tools, with the ability to process combined chemical information and transform data into a refined chemical knowledge to provide efficient solutions to chemical problems and to develop new processes. Although chemical information resources are well established and independent in their own right, our objective is to combine, analyse and extract the relevant knowledge from a large and different set of data. By applying informatics tools we will be able to combine both empirical and non-empirical data, classify, store, and identify patterns and trends to work out the key relationships among the obtained data.

Main contact: Dr Batool Ahmed-Omer
Project group: Dr Batool Ahmed-Omer, Dr Mikhail Kabeshov, Dr Éric Śliwiński, Daniel E. Fitzpatrickand Richard Ingham