Theoretical and Computational Chemistry (PhD/MPhil)
Cardiff University
Student rating
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( 4.4)

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Different course options
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Qualification

PhD/DPhil - Doctor of Philosophy

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Location

Cardiff University

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Study mode

Full Time

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Start date

JUL-25

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Duration

3 years

Course info

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Qualification

PhD/DPhil - Doctor of Philosophy

Location

Cardiff University

Study mode

Full Time

Start date

JUL-25

Duration

3 years

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Qualification

PhD/DPhil - Doctor of Philosophy

Location

Cardiff University

Study mode

Full Time

Start date

JAN

Duration

3 years

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Qualification

PhD/DPhil - Doctor of Philosophy

Location

Cardiff University

Study mode

Full Time

Start date

APR-25

Duration

3 years

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Chemistry
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Domestic
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Course info

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.OverviewThis team encompasses several research groups that specialise in theory and computation, including developing and applying modelling methods.Application areas includesimulation of catalytic materials and mechanismssustainable chemistry, including CO2 mitigation, ...Read more

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.

Key stats

WUSCA ranking:
WUSCA student ranking
These are the 2024 rankings, based on ratings given by past and current students.
22/101
CUG Subject Ranking
CUG Subject Ranking
Source: Complete University Guide 2025
28th
CUG Ranking
CUG Ranking
Source: Complete University Guide 2025
27th

Entry requirements

For Entry requirements for this course, please visit our website.

Tuition fees

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Domestic

Students from Domestic

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Students from Other UK

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This is the fee you pay if the University is not in the same country that you live in (England, Scotland, Wales, Northern Ireland)

Students from EU

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Students from International

The amount you'll pay if you come to study here from a country outside the EU.

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Uni info

Cardiff University
PO Box 921 Cardiff CF10 3XQ United Kingdom
Nearest train station: Heath High Level  1.9 miles away

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