News
2022
March Grant gave an invited talk at the AI 4 scientific discovery conference on AI and optimisation in chemistry.
January Grant has been promoted to Senior Lecturer.
2021
October A welcome back to Harry as he re-joins the group as a PhD student following his MChem project last year. His project is part funded by CCDC and Harry will be investigating sigma-holes in intermolecular interactions. Ryan also re-joins us as an MChem student, along with Shoubhik.
August Robert has won a runner-up prize in the University of Sheffield open research competition for his work on libecpint - congratulations.
July Ryan has joined the group for an undergraduate Summer project. He'll be looking at benchmarking the ALMO+RPA method developed in the group.
April A Journal of Open Source Software article has been published on libecpint.
March Grant gave a talk at the Faraday joint interest group conference on a new method for intermolecular interactions.
January Robert Shaw has re-joined the group as a postdoc working on the project to use machine learning in basis set optimisation.
2020
November Grant gave an invited talk at Cardiff University on a linear-scaling method for intermolecular interactions.
October (again) Jaz Catlow has joined the group as a joint PhD student with the group of Ben Partridge. Jaz will be using computational methods to investigate reaction mechanisms in organic synthesis.
October A new MChem student has joined the group for a research project. Harry will be investigating machine learning generated potential energy surfaces for molecular dynamics.
June The group has recieved funding from the EPSRC to develop machine learning approaches to basis set development. We'll be advertising for a postdoc to join the group in the near future.
February Grant and a team of collaborators have secured funding from the AI3SD network for a project using artificial intelligence methods for desigining new materials.
2019
October New MChem students have joined the group for their final year projects. Chloe will be looking at intermolecular interactions involving the coinage metals. Rory's project involves basis set development for alkali metals.
September Robert has passed his PhD viva with no corrections - congratulations! He will soon be moving to Australia to start a postdoc at RMIT.
July Robert has won the Coulson prize for best talk at the RSC Theoretical Chemistry Group graduate meeting.
April Congratulations to Henry for winning a prize at the MChem poster session for his poster on molecular dynamics simulations on HIV-1 protease.
January Grant has secured a share of EPSRC early career researcher capital equipment funding. This will be used to purchase a pooled computing resource for artifical intelligence and molecular simulation.
2018
October Adam Hill (no relation) has joined the group as a PhD student. Adam completed his MChem project in the group last year and will be investigating potential energy surfaces in electron transfer reactions.
September New MChem students have joined the group for their research projects. Ollie will be looking at the competition between hydrogen, halogen and chalcogen bonding in intermolecular complexes. Henry's project is based on dynamics in biomolecules, again a collaboration with the group of Tim Craggs.
July The RSC Theoretical Chemistry Group conference was held in Sheffield and organised by Grant and Robert - see conference photo below. Robert also presented his work at the Theory and Modelling in Chemical Sciences symposium held in Bristol.
June Emma Armstrong has joined the group for a paid Summer project. Emma is currently a physics undergraduate and will be investigating solvent effects on intermolecular interactions in her six-week project.
June Grant gave an invited talk on a simple model for halogen bonding at the Third International Symposium on Halogen Bonding. The accompanying manuscript is available on ChemRxiv.
April Robert presented a poster on his work entitled "Accelerating high-accuracy electronic structure theory" at the Sheffield Science Graduate School Showcase. He came away with one of the top prizes.
March Grant gave an invited talk on machine learning in quantum chemistry method development at the HPC@Sheffield event.
February Stella has passed her PhD viva with minor corrections - congratulations!
January The group website has been redesigned. Some older news has been copied over.
2017
December Nvidia are supporting our research with the dontaion of a Titan Xp GPU that will be used to investigate machine learning in quantum chemical method development.
December The paper describing the correlation consistent basis sets for heavy group 1 and 2 elements has been published. They can be downloaded in a variety of formats from ccRepo.
November We had a group trip to a boardgame cafe, much fun was had by all. Definitely better suited to us than bowling.
October Grant gave an invited seminar at Nicolaus Copernicus University in Torun, Poland.
October New MChem students have joined the group for their final year research projects. Adam will be working on a halogen bonding project, Dan on basis set optimisation, and Tristan on dynamics in biomolecular systems (a joint project with the group of Tim Craggs).
August Robert's work on the evaluation of integrals over effective core potentials has been published in JCP (open access). An open-source library is in the works.
July We've had a month of conferences with Robert presenting work at ANUMOCP (Sheffield), and Grant presenting at ESCMQC2017 (Harper-Adams) and the Theory and Modelling in Chemical Sciences symposium (Oxford). ESCMQC had a conference photo:
May Hannah won a prize in the MChem poster competition for her poster on basis sets for ytterbium.
January Grant gave an invited seminar at Oxford's PTCL on recent basis set development work within the group.
2016
October Some of Robert's MChem work on halogen bonding has been published in Journal of Physical Chemistry A. This is part of a collaboration with Tony Legon (Bristol).
October Another two new members for the group! Abigail Sinclair and Hannah Fowler are MChem students working on halogen bonding and basis set projects, respectively.
September Robert Shaw has rejoined the group after successfully completing his MSc at Oxford. His PhD topic will be related to intermolecular interactions.
July Dr Olga Ershova has joined the group on a one year postdoc. She'll be looking at using explicity correlated methods to produce potential energy surfaces for ultracold chemistry.
June Grant and Stella recently gave talks at the RSC Theoretical Chemistry Group meeting in Nottingham. Here is the conference photo:
May Rose won second prize in the MChem poster competition for the presentation of her research into the nature of lithium bonding – congratulations!
May We are looking for a postdoc to join the group on a project to develop basis sets and potential energy surfaces for ultracold chemistry.
March The first paper from a collaboration with the group of Craig Murray has been accepted for publication in PCCP. Experiment and theory come together to look at the dynamics of the near-UV photodegredation of diiodomethane.
March A paper detailing some of the work done by Tony Anacker while he was visiting the group has been accepted for publication in Journal of Physical Chemistry A. It presents new basis sets for use as the environment basis in explicitly correlated versions of the incremental scheme.
January The group has received funding from the EPSRC to develop new tools to calculate potential energy surfaces for cold and ultracold chemistry. We'll be advertising for a postdoc to join the group in the near future.
2015
November Stella's first paper has been published in Journal of Chemical Theory and Computation. It describes the development of auxilary basis sets for use in explicitly correlated calculations. The basis sets will soon be included in MOLPRO and available to download from the basis set exchange.
October The group welcomes two new members. Thomas Hogg as a joint PhD student, and Rose Lawlor as a final year MChem project student.
August Tony Anacker is visiting the group for three months to learn about basis set optimisation. He's currently a PhD student in Chemnitz.
July Robert has won the Maitlis prize for best MChem project - congratulations!