Computer Science (theoretical chemistry) PhD Projects, Programmes & Scholarships

We have 12 Computer Science (theoretical chemistry) PhD Projects, Programmes & Scholarships

Functional Materials Discovery Using Artificial Intelligence

University of Strathclyde Department of Chemistry

A fully funded PhD studentship (3 years) in computational chemistry (materials discovery) is open at the University of Strathclyde commencing October 2024. . Read more

Supervisor: Dr T Nematiaram

31 May 2024 PhD Research Project Funded PhD Project (UK Students Only)

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Emergent Properties of Large Databases

Kingston University Faculty of Engineering, Computing and the Environment

The emergence of unusual or unexpected distributions in large data samples has resulted in some well-known laws, which includes Zipf’s Law in textual analysis [1], the Pareto distribution in the measurement of wealth [2], Benford’s Law in the distribution of first digits in real-world measurements [3], and Chargaff’s Second Parity Rule in genetics [4]. Read more

Supervisor: Dr G Hunter

Year round applications PhD Research Project Self-Funded PhD Students Only

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Atomistic Simulations of Surface Chemistry underpinning the Atomic-Scale Processing of Materials for AI-driven Nanoelectronics Applications

University of Warwick Department of Chemistry

Project description. Atomic layer deposition (ALD) and atomic layer etching (ALE) are crucial technologies in semiconductor processing, especially as nanoelectronics devices become smaller and more complex. Read more

Supervisor: Dr BK Karasulu

3 May 2024 PhD Research Project Funded PhD Project (UK Students Only)

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The design of alternative models of electronic structure in the ground and excited states

The University of Winnipeg Chemistry

The Quantum-Chemical Theory and Simulation Laboratory (QCTSL) at the University of Winnipeg is currently searching for a PhD student to perform theoretical chemistry research, particularly in the area of electronic structure theory development. Read more

Supervisor: Prof J Hollett

Year round applications PhD Research Project Funded PhD Project (Students Worldwide)

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Last chance to apply

Machine learning algorithms for ab initio-based paramagnetic NMR analysis

University of Bath Department of Chemistry

The University of Bath is inviting applications for the following PhD project under the supervision of Dr Elizaveta Suturina in the Department of Chemistry. Read more

Supervisor: Dr E A Suturina

28 April 2024 PhD Research Project Funded PhD Project (UK Students Only)

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(MRC DTP CASE) Prediction of substrate binding geometry and strength in promiscuous enzymes: computational chemistry applicable to the design of pharmaceuticals and agrochemicals

The University of Manchester Faculty of Biology, Medicine and Health

We are often taught about the power of enzymes to select particular substrates from the biological milieu and of their ability to perform highly selective reactions on those substrates. Read more

Supervisors: Dr A Leach, Dr S De Visser, Dr C Trujillo

13 May 2024 PhD Research Project Competition Funded PhD Project (UK Students Only)

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Multiple PhD Positions at the International Max Planck Research School (IMPRS) for Quantum Dynamics and Control (QDC) in Dresden, Germany

Max Planck Institute for the Physics of Complex Systems

We are looking for highly talented and motivated students from all around the world. The standard. entrance qualification is a master's degree (or an equivalent university degree, e.g., German “Diplom”). Read more

Awaiting Funding Decision/Possible External Funding Max Planck Research Programme

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UCL SECReT: The International Training Centre for Security and Crime Research Degrees

University College London UCL SECReT

UCL's Security Science Doctoral Research Training Centre (UCL SECReT) was founded in 2009 with support from the Engineering and Physical Sciences Research Council (ESRC) and an array of public and private sector organisations working in crime reduction security and law enforcement. Read more

Funded PhD Programme (UK Students Only) EPSRC Centre for Doctoral Training

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Accelerating energy landscape exploration through optimisation, approximation and parallelisation

University of Liverpool School of Electrical Engineering, Electronics and Computer Science

Many heuristic methods (random walks, probabilistic selection, genetic algorithms) for energy landscape exploration in Crystal Structure Prediction (CSP) [1] are very important material discovery tools [2]. Read more

Supervisor: Prof I Potapov

30 June 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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High-throughput first-principle simulations of charge transport in organic semiconductors

University of Liverpool Department of Mathematical Sciences

This project focuses on application of first-principle, fully quantum simulation methods such as Hybrid Monte-Carlo to study charge transport in a vast class of quasi-2D molecular organic semiconductors (rubrene, pentacene, and >4000 other materials). Read more

Supervisors: Dr P Buividovich, Prof A Troisi

30 June 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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Mathematical Machine Learning for Molecular Modeling

University of Birmingham School of Mathematics

Project description. This PhD project aims to develop Machine Learning methods for Molecular Modeling with a particular focus on aspects relevant to dynamics preserving coarse-graining strategies. Read more

Supervisor: Dr M Sachs

Year round applications PhD Research Project Competition Funded PhD Project (Students Worldwide)

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Atomistic simulations of condensed matter under extreme conditions

University of Salford School of Science, Engineering and Environment

Information on this PhD research area can be found further down this page under the details about the Widening Participation Scholarship given immediately below. Read more

Supervisor: Prof I Morrison

Year round applications PhD Research Project Self-Funded PhD Students Only

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We have 12 Computer Science (theoretical chemistry) PhD Projects, Programmes & Scholarships

Computer Science (theoretical chemistry) PhD Projects, Programmes & Scholarships

We have 12 Computer Science (theoretical chemistry) PhD Projects, Programmes & Scholarships

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