Group members and collaborators

Current group members

Grant Hill portrait

Name: Grant Hill

Position: PI

Education: MChem and PhD from the University of York

Likes: Cycling

Robert Shaw portrait

Name: Robert Shaw

Position: Postdoc

Working on: Machine learning in basis set development

Likes: Cats and IT technical support

Jaz Catlow portrait

Name: Jaz Catlow

Position: PhD student (joint with the Partridge group)

Working on: Reaction mechanism prediction

Likes: Running columns

Adam Hill portrait

Name: Adam Hill

Position: PhD student (joint with the Meijer group)

Working on: Potential energy surfaces

Likes: Video gaming and power cuts

portrait not provided

Name: Harry Nash

Position: MChem student

Working on: Machine learning potential energy surfaces

Likes: Conda environments

portrait not provided

Name: Alex Wolfe

Position: MSc(Res) student

Working on: Reaction mechanism prediction

Likes: Getting lost down rabbit-holes

Alumni

Name
Chloe Wilson
Rory Cowin
Robert Shaw
Ollie Radford
Henry Stothard
Tristan J-Wood
Dan Chesman
Adam Hill
Stella Kritikou
Dr Olga Ershova
Hannah Fowler
Abigail Sinclair
Rose Lawlor
Matthew W-Jones
Robert Shaw
Period
19-20
19-20
16-19
18-19
18-19
17-18
17-18
17-18
14-17
16-17
16-17
16-17
15-16
14-15
14-15
Position at Sheffield
MChem project student
MChem project student
PhD student
MChem project student
MChem project student
MChem project student
MChem project student
MChem project student
PhD student
Postdoc
MChem project student
MChem project student
MChem project student
MChem project student
MChem project student
Project
Beyond the σ-hole bonding model.
Developing 36 electron pseudopotential basis sets for rubidium.
Low-scaling correlated methods for intermolecular interactions.
The competition between intermolecular interactions in organic salts.
The molecular dynamics of HIV-1 protease.
FRET at the short end: A molecular dynamics and in vitro study.
Basis sets for high-accuracy calculations involving ytterbium atoms.
The effect of solvent polarity on halogen bonding.
An accurate protocol for transition metal systems.
Potential energy surfaces for the chemistry of cold matter.
Optimising correlation consistent basis sets for ytterbium.
An investigation into the competition between halogen and chalcogen bonding.
Theoretical insights into the nature of lithium bonding.
A computational study on the microsolvation of saligenin.
A simple model for halogen bonds.

Collaborators

Craig Murray (UC Irvine). Craig's group uses a variety of laser-based spectroscopic techniques to explore fundamental atmospheric chemical processes. High-accuracy multi-reference theoretical methods are vital to fully understanding the results.

Aloke Das (IISER Pune). Our research collaboration is based on exploring non-covalent interactions. Aloke's group does this experimentally, typically using a supersonic jet expansion and REMPI spectroscopy. We help guide and interpret these experiments using cutting-edge quantum chemical methods, including Franck-Condon simulations.

Tony Legon (Bristol). This collaboration combines microwave spectroscopy and theoretical calculations to probe the nature of halogen and hydrogen bonds.

Kirk Peterson (Washington State). Grant did a postdoc in the Peterson group, which specialises in basis set development, composite thermochemistry and large-scale potential energy surfaces.

Hans-Joachim Werner (Stuttgart). The Werner group are best known for ab initio method development, but they also have interests in the dynamics of chemical reactions and potential energy surfaces.

Jamie Platts (Cardiff). Grant did his first postdoc in the Platts group, which has a keen interest in exploring intermolecular interactions and studying pharmaceutical compounds.