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Catalyst design with machine learning

PGR-P-395

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Key facts

Type of research degree
PhD
Application deadline
Ongoing deadline
Project start date
Monday 3 January 2022
Country eligibility
UK only
Funding
Funded
Source of funding
Other
Supervisors
Dr Bao Nguyen
Schools
School of Chemistry
<h2 class="heading hide-accessible">Summary</h2>

In this project, the student will develop a Machine Learning approach, in combination with molecular modelling, to predict reactivities of organometallic catalysts. We will focus on non-precious metal catalysts in both high value chemical manufacturing and environmental applications. The student will work closely with an industrial partner, and develop important transferable skills in programming, molecular modelling and catalyst design.

<h2 class="heading hide-accessible">Full description</h2>

<p>Catalyst development is a labour intensive and slow process, particularly in achieving the high standard in reactivity, selectivity and stability required for industrial application. Traditional approach relies on acquring critical understanding of each type of catalytic processes through trial and errors. While our knowledge of precious metal catalysis is extensive, modern demand for non-precious metal catalysts have not yet been matched with the same level of chemical understanding.</p> <p>Modern computational chemistry present a more expedious way to address this problem. In this project, the student will develop a Machine Learning approach, in combination with molecular modelling, to predict reactivities of organometallic catalysts. Very high throughput molecular modelling will be used to generate critical understanding of the targetted catalytic processes. These will then be used in AI/machine learning models to develop new, improved catalysts. We will focus on non-precious metal catalysts in both high value chemical manufacturing and environmental applications. The student will work closely with an industrial partner, and develop important transferable skills in programming, molecular modelling and catalyst design.</p> <p>The project is best suited to a student with strong background and interest in catalysis. Prior knowledge of computational chemistry and machine learning is encouraged, but not necessarily required, as training will be provided for these important transferable skills. The student will also benefit from interdisciplinary training and seminar programmes in process chemistry as a member of the <a href="https://www.iprd.leeds.ac.uk/">Institute of Process Research &amp; Development, Leeds</a>.</p> <p>Further information about research in the group can be found at <a href="https://baonguyen.group">https://baonguyen.group</a>.</p>

<h2 class="heading">How to apply</h2>

<p>Formal applications for research degree study should be made online through the&nbsp;<a href="https://www.leeds.ac.uk/research-applying/doc/applying-research-degrees">University&#39;s website</a>. Please state in the Planned Course of Study that you are applying for <em><strong>PHD Chemistry FT</strong></em> and in the research information section&nbsp;that the research degree you wish to be considered for is <em><strong>Catalyst design with machine learning</strong></em>&nbsp;as well as&nbsp;<a href="mailto:https://eps.leeds.ac.uk/chemistry/staff/4205/dr-bao-nguyen">Dr Bao Nguyen</a> as your proposed supervisor.</p> <p>If English is not your first language, you must provide evidence that you meet the University&#39;s minimum English language requirements (below).</p>

<h2 class="heading heading--sm">Entry requirements</h2>

Applicants to research degree programmes should normally have at least a first class or an upper second class British Bachelors Honours degree (or equivalent) in an appropriate discipline. The criteria for entry for some research degrees may be higher, for example, several faculties, also require a Masters degree. Applicants are advised to check with the relevant School prior to making an application. Applicants who are uncertain about the requirements for a particular research degree are advised to contact the School or Graduate School prior to making an application.

<h2 class="heading heading--sm">English language requirements</h2>

The minimum English language entry requirement for research postgraduate research study is an IELTS of 6.0 overall with at least 5.5 in each component (reading, writing, listening and speaking) or equivalent. The test must be dated within two years of the start date of the course in order to be valid.

<h2 class="heading">Funding on offer</h2>

<p>A highly competitive School of Chemistry 3.5&nbsp;Year PhD Studentship in partnership with Golden Keys Ltd, paying academic fees at the Home Fee Rate of &pound;4,600, together with a maintenance grant of &pound;15,609&nbsp;for 3.5&nbsp;years.</p> <p>This opportunity is open to UK applicants only. All candidates will be placed into the School of Chemistry&nbsp;Studentship competition and selection is based on academic merit.</p> <p>Please refer to the&nbsp;<a href="https://www.ukcisa.org.uk/">UKCISA</a>&nbsp;website for information regarding Fee Status for Non-UK Nationals starting from September/October 2021.</p>

<h2 class="heading">Contact details</h2>

<p>For further information about the application procedure, please contact Doctoral College Admissions by&nbsp;email:&nbsp;<a href="mailto:maps.admissions.pgr@leeds.ac.uk">maps.admissions.pgr@leeds.ac.uk</a>&nbsp;or telephone: + 44 (0) 113 343 5057.&nbsp;</p> <p>For information regarding the project, please contact Dr Bao Nguyen by&nbsp;email:&nbsp;<a href="mailto:EMAIL@leeds.ac.uk">b.nguyen@leeds.ac.uk</a>, or telephone: +44 (0)113 343 0109.</p>


<h3 class="heading heading--sm">Linked research areas</h3>