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Chemistry: CDT Computational Parametrization new Wed 20 Nov 2019   13:00 [Full]

This course will introduce students to the central question of how to encode molecules and molecular properties in a computational model. Building on the compulsory informatics course (see previous table entry), it will focus on reactivity parameterisation and prediction. The basics of DFT calculations will be introduced, together with how DFT can be used to model reactions (including flaws, assumptions, drawbacks etc). Lecture based format will be complemented by practical sessions in setting up different DFT-based calculations.

The session will cover the use of electronic laboratory notebook which is a computer programme designed to replace laboratory notebooks. ELN will help the users to document research, experiments and procedures performed in a laboratory.

This course will focus on recent progress in the application of kernel-based methods, Random Forests and Deep Neural Networks to modelling in chemistry. The material will build on the content of the core Informatics course and introduce new descriptors, advanced modelling techniques and example applications drawn from the current literature. Lectures will be interactive, with students working through computational exercises during class sessions.

An applied introduction to probabilistic modelling, machine learning and artificial intelligence-based approaches for students with little or no background in theory and modelling. The course will be taught through a series of case studies from the current literature in which modelling approaches have been applied to large datasets from chemistry and biochemistry. Data and code will be made available to students and discussed in class. Students will become familiar with python based tools that implement the models though practical sessions and group based assignments.

The course will introduce the general methodology of model development, including techniques for model identification and parameter estimation. The idea of model-based design of experiments will be introduced and linked to parameter estimation. Tools for model development and MBDoE will also be introduced.

Process systems engineering (PSE) is a developed field of engineering, focusing on mathematical methods of optimisation of individual processes and systems of processes used in the manufacture of molecules. PSE tools include methods of identifying reaction kinetics, methods of model development, model-based design of experiments, analysis of system integration, and system optimisation tools. The application of PSE tools in petrochemical industry is well-developed and leads to major benefits in terms of process efficiency, safety and economics. The application of PSE tools in manufacture of more complex molecules and products, such as agrichemicals and pharmaceuticals, is less developed. This is mainly due to the difficulty in generating good models in the processes that are frequently not fully understood and not fully observed (not all species are monitored or identified). This course will cover key methods from PSE toolbox that are relevant for development of more complex synthetic chemistry-based manufacturing processes: methods of kinetics analysis, model-based design of experiments, use of models for process integration and optimisation. The course will be run as a workshop over two days.

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Date Availability
Wed 20 May 2020 09:00 [Places]
Chemistry: CP1 - Career Options for PhDs Tue 5 May 2020   11:00 [Places]

PhD students have plenty of options once you graduate. In this interactive session we will look at the pros and cons of different career options. You will have a chance to think about what you want your work to do for you and what you can offer employers, and you will learn ways to find out more about jobs in which you are interested.

Starting to apply for jobs both in and outside academia? Preparing for an interview? Not sure how to target your application, what to include and what to leave out. In this session you can learn more about how selection processes work including how to put together a CV and cover letter and how to prepare for job interviews. The workshop will include interactive exercises, a review of successful application materials, and discussions.

Chemistry: CT10 Vibrational Spectroscopy new Mon 25 Nov 2019   10:00 [Places]

Spectroscopic methods in biochemistry and biophysics are powerful tools to characterise the chemical properties of samples in chemistry and biology, including molecules, macromolecules, living organisms, polymers and materials. Within the wide class of biophysical methods, infrared spectroscopy (IR) is a sensitive analytical label-free tool able to identify the chemical composition and properties of a sample through its molecular vibrations, which produce a characteristic fingerprint spectrum. An infrared spectrum is commonly obtained by passing infrared radiation through a sample and determining what fraction of the incident radiation is absorbed at a particular energy. The energy at which any peak in an absorption spectrum appears corresponds to the frequency of a vibration of a part of a sample molecule. One of the great advantages of infrared spectroscopy is that virtually any sample in virtually any state may be studied, such as liquids, solutions, pastes, powders, films, fibres, gases and surfaces can all be examined. In this introductory course, the basic ideas and deļ¬nitions associated with infrared spectroscopy will be described. First, the possible configurations of the spectrometers used to measure IR absorption will be discussed. Then, the vibrations of molecules, inorganic and organic chemical compounds, as well as large biomolecules will be introduced, as these are crucial to the interpretation of infrared spectra in every day experimental life.

This session is compulsory for all experimentalists to attend and will provide useful information regarding analytical facilities at this Department including NMR, mass spectrometry and X-ray crystallography. Short descriptions will be given of all available instruments, as well as explain the procedures for preparing/submitting samples for the analysis will also be discussed.

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