Water-accelerated Reaction Discovery In Silico

On water reactions are a class of organic reaction which can be performed in aqueous media. The organic compounds do not dissolve in water, but form droplet. These reactions are typically accelerated up to hundred of times compared to reactions in organic solvents. Thus, on water processes epitomise green chemistry, avoiding the need for hazardous organic solvents while delivering enhanced productivity and simple purification of the products. However, the range of known on water reactions is limited, which hinders their wider application in sustainable industrial processes.<br /> <br /> Research in Nguyen group has led to molecular modelling protocols which reliably explain the acceleration effect in on water reactions. Thus, it is now possible to apply these protocols to known reaction and predict whether they will be accelerated under on water conditions. In this project, the student will apply the computational protocols above to a range of common organic reactions employed in industrial syntheses in order to identify novel on water reactions. If successfully validated, a high throughput protocol will be developed for more efficient screening of known organic reactions and of reactions which cannot proceed in normal organic solvents. This project will deliver:<br /> <br /> • Theoretical basis of water accelerated reactions<br /> • Computational protocols for on water reaction discovery<br /> • High throughput computational protocol for more efficient on water reaction discovery<br /> <br /> The project is part of a major research project into water accelerated reactions for industrial applications. The outcomes will be demonstrated in case studies, including API-relevant synthetic steps, in collaboration with industrial partners in High Value Chemical Manufacture. The student will benefit from the unique expertise of Nguyen group in Physical Organic Chemistry, Computational Chemistry and Machine Learning in Chemistry.<br />

<p>The project is best suited to a student with strong background and interest in computational chemistry and organic mechanisms. Prior knowledge of high throughput computational chemistry and machine learning is 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 Institute of Process Research & Development, Leeds (<a href="http://www.iprd.leeds.ac.uk">http://www.iprd.leeds.ac.uk</a>).</p> <p>More detail on this and other projects will be made available by contacting Dr Bao N Nguyen at <a href="mailto:b.nguyen@leeds.ac.uk">b.nguyen@leeds.ac.uk</a>.</p>

<p>Formal applications for research degree study should be made online through the <a href="http://www.leeds.ac.uk/rsa/prospective_students/apply/I_want_to_apply.html">University's website</a>. Please state clearly in the research information section that the research degree you wish to be considered for is <em>Water-accelerated Reaction Discovery In Silico </em>as well as <a href="https://eps.leeds.ac.uk/chemistry/staff/4205/dr-bao-nguyen">Dr Bao N Nguyen</a> as your proposed supervisor.</p> <p>If English is not your first language, you must provide evidence that you meet the University's minimum English language requirements (below).</p> <p><em>As an international research-intensive university, we welcome students from all walks of life and from across the world. We foster an inclusive environment where all can flourish and prosper, and we are proud of our strong commitment to student education. Across all Faculties we are dedicated to diversifying our community and we welcome the unique contributions that individuals can bring, and particularly encourage applications from, but not limited to Black, Asian, people who belong to a minority ethnic community, people who identify as LGBT+ and people with disabilities. Applicants will always be selected based on merit and ability.</em></p>

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.

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. Some schools and faculties have a higher requirement.

<p><strong>Self-funding students are welcome to apply.</strong></p> <p><strong>UK students</strong> – The <a href="https://phd.leeds.ac.uk/funding/138-leeds-doctoral-scholarships-2021-january-deadline">Leeds Doctoral Scholarship (January deadline)</a> is available to UK applicants. <a href="https://phd.leeds.ac.uk/funding/60-alumni-bursary">Alumni Bursary</a> is available to graduates of the University of Leeds.</p> <p><strong>International students</strong> –The <a href="https://phd.leeds.ac.uk/funding/48-china-scholarship-council-university-of-leeds-scholarships-2021">China Scholarship Council - University of Leeds Scholarship</a> is available to nationals of China. The <a href="https://phd.leeds.ac.uk/funding/73-leeds-marshall-scholarship">Leeds Marshall Scholarship</a> is available to support US citizens. <a href="https://phd.leeds.ac.uk/funding/60-alumni-bursary">Alumni Bursary</a> is available to graduates of the University of Leeds.</p>

<p>For further information regarding your application, please contact Doctoral College Admissions<br /> Email: <a href="mailto:maps.pgr.admissions@leeds.ac.uk">maps.pgr.admissions@leeds.ac.uk</a>, Tel: +44 (0)113 343 5057.</p> <p>For further information regarding the project, please contact Dr Bao N Nguyen<br /> Email: <a href="mailto:b.nguyen@leeds.ac.uk">b.nguyen@leeds.ac.uk</a>, Tel: +44 (0)113 343 0109.</p>