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Chemistry: CDT Computational Parametrization new Wed 20 Nov 2019   13:00 Not bookable

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.

Chemistry: CDT Introduction to Probablistic Modelling new Fri 22 Nov 2019   13:00 Not bookable

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.

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.

1 other event...

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 definitions 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.

Chemistry: CT7 X-Ray Crystallography Tue 12 Nov 2019   14:00 In progress

These lectures will introduce the basics of crystallography and diffraction, assuming no prior knowledge. The aim is to provide an overview that will inspire and serve as a basis for researchers to use the Department’s single-crystal and/or powder X-ray diffraction facilities or to appreciate more effectively results obtained through the Department’s crystallographic services. The final lecture will be devoted to searching and visualising crystallographic data using the Cambridge Structural Database system.

Chemistry: CT8 Electron Microscopy Thu 5 Dec 2019   14:00 [Places]

This lecture will provide an overview of the Department’s electron microscopy facility. It will cover the theory of Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM), including cryo-TEM and tomography, as well as analytical techniques Energy-dispersive X-ray spectroscopy (EDX) and Electron Energy Loss Spectroscopy (EELS). Examples of how these techniques can be used to characterise a range of samples including polymers, proteins and inorganic materials will be shown.

Chemistry: CT9 Atomic Force Microscopy Mon 18 Nov 2019   10:00 [Places]

Since introduction in 1986 by Binnig, Quate and Gerber, atomic force microscopy (AFM) has emerged as one of the most powerful scanning probe microscopy technique. The possibility to acquire three-dimensional morphology maps of specimens on a surface in both air and in their native liquid environment with sub-nanometre resolution makes it a very versatile single molecule technique. A conventional AFM topography map provides valuable information on the morphology and structure of heterogeneous biological samples, while single molecule force spectroscopy can interrogate the biophysical and nanomechanical properties of the sample at the nanoscale. Furthermore, the combination of AFM with spectroscopic modes enable to enquire the optical properties of the sample with nanoscale resolution. In these introductory lectures, the general capabilities of AFM with respect to other scanning probe and electron microscopy techniques will be discussed. The general principles governing the functioning of AFM in contact and tapping mode will be given, as well as the principles enabling the study of nanomechanical properties of samples by force spectroscopy and nanomechanical imaging. Other modes such as scattering SNOM, AFM-IR and Raman will be generally discussed. The course will provide the necessary background to acquire a morphology map by AFM. The last session will consist of a hand-on session introducing the students to the use and functioning of an AFM instrument.

Chemistry: DD10 Process Chemistry Workshop new Tue 3 Mar 2020   10:00 [Places]

In this session, Dr. Mukund S. Chorghade will discuss the pivotal role played by Process Chemistry / Route Selection in the progress of a drug from conception to commercialization. The medicinal chemistry routes for synthesis are usually low yielding and are fraught with capricious reactions, cryogenic temperatures, tedious chromatography and problems in scale-up to multi-kilo and multi-ton levels. Considerable research efforts have to be expended in developing novel, cost efficacious and scalable processes and seamlessly transferring these technologies to manufacturing operations. These principles will be exemplified by process development case studies on a variety of pharmaceutical moieties such as anti-epileptic and an anti-asthma drugs. We were able to also discover a large number of New Chemical Entities by our new “Process Chemistry Driven Medicinal Chemistry”

We will exemplify advances in proprietary in vitro green chemistry-based technology, mimicking in vivo metabolism of several chemical entities used in pharmaceuticals, cosmetics, and agrochemicals. Our catalysts enable prediction of metabolism patterns with soft-spot analysis Metabolites are implicated in adverse drug reactions and are the subject of intense scrutiny in drug R&D. Present-day processes involving animal studies are expensive, labor-intensive and chemically inconclusive. Our catalysts (azamacrocycles) are sterically protected and electronically activated, providing speed, stability and scalability. We predict structures of metabolites, prepare them on a large scale by oxidation, and elucidate chemical structures. Comprehensive safety evaluation enables researchers to conduct more complete in vitro metabolism studies, confirm structure and generate quantitative measures of toxicity.