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Theoretical and Computational Chemistry (PhD/MPhil)

Cardiff University

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Cardiff University

Course options

3 options available

  • Qualification

    PhD/DPhil - Doctor of Philosophy

  • Location

    Cardiff University

  • Study mode

    Full time

  • Start date

    01-JUL-25

  • Duration

    3 years

Course summary

The School of Chemistry has an expanding and groundbreaking research team in Theoretical and Computational Chemistry, with research into theory and computation as well as data-driven digital chemistry and machine learning.

Overview

This team encompasses several research groups that specialise in theory and computation, including developing and applying modelling methods.

Application areas include

  • simulation of catalytic materials and mechanisms
  • sustainable chemistry, including CO2 mitigation, biomass conversion and H2 production
  • structure and function of biomolecules
  • simulation of drug-receptor binding problems
  • simulation of materials for energy storage and conversion
  • reactions in solid, mass and charge transport
  • structure and property prediction
  • method development for enhanced dynamic simulations

Students in this field can expect to gain a deep understanding of the fundamental physical processes that lie at the heart of all chemical phenomena. In addition, skills such as coding, high-performance computing, data science, mathematics and numerical analysis feature strongly.

All groups in this area work closely with experimental colleagues both here in Cardiff and elsewhere. Much work in this field is sponsored by industry, including BP, Johnson Matthey and NIC3E.

Tuition fees

Students living in United States
(International fees)

Information not available

Please check with the institution for most up to date details.

University information

Cardiff University

Cardiff University

Cardiff University

  • University League Table

    27th

  • Campus address

    Cardiff University, PO Box 921, Cardiff, Cardiff, CF10 3XQ, Wales

VIEW PROFILE
Cardiff University has a welcoming and vibrant international community, with over 7,500 students coming from more than 130 countries.
Cardiff is a truly global institution with more than 200 partnerships and formal research links worldwide, giving students access to unique opportunities.
A wide range of dedicated support services for international students, including pre-departure advice, airport pickups, personal tutor guidance and more.

Subject rankings

  • Subject ranking

    Chemistry

    28th out of 52 4

  • Entry standards

    / Max 228
    145 64%

    26th

  • Graduate prospects

    / Max 100
    85.0 85%

    31st

    3

  • Student satisfaction

    / Max 4
    2.86 72%

    45th

    4

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