Using a Lagrangian formalism, the authors derive analytical gradients of charge-localized diabatic states, which reveal the nuclear motions that control electronic couplings in DNA hole transfer. aippub.org/3S0DtVg

A lovely greeting to y'all! I have a new physics story I'd like to tell——about the relation between Statistical Physics and Quantum Mechanics! Or: why is Quantum Mechanics so in-your-face when it's cold, and why does it fade when you heat up? Ready? Then buckle up! 1/28

This week, we have opened a new multi-faith area in the free waiting zone. Located just off the Silver Zone roundabout, the new area provides customers with a private space to reflect and pray whilst waiting to collect friends, family or loved ones.

Coming home from a very enjoyable CCPNC/CCP5/CCP9 workshop in Durham: Taming Disorder in Solid Materials! Thanks to all organisers!

Please RT - we're looking to hire a research fellow Warwick Chemistry CaTCh@Warwick to work on quantum dynamics simulations as part of an exciting new EPSRC programme grant. See here for details: jobs.ac.uk/job/DEU654/res…

As part of a joint project, we're also seeking a PhD student to work with Livia Bartok-Partay on simulating nano confined systems. Warwick Chemistry CaTCh@Warwick Details here - please RT: jobs.ac.uk/job/DEV385/phd…

Very proud and excited to be able to announce to the world that the HetSys CDT has been funded for a further 5 cohorts of students. Many exciting projects await!

After our recent £11 million award to continue our work training PhD students in future modelling, we have some exciting HetSys projects being recruited for with a 2024 start! bit.ly/3xO4cfU bit.ly/4dc2Prp

Last few PhD places available in HetSys CDT for UK students for an Oct 24 start

💥Join the Sosso Group at Warwick Chemistry 💥 We are looking for a Postdoc to work on a The Leverhulme Trust-funded project titled: “Unlocking the Rational Design of Novel Pressure-transmitting Media”, in collaboration with Senn Group . Details at: warwick-careers.tal.net/vx/appcentre-e… .

I am thrilled to share that the latest and greatest release of the Atomic Simulation Environment (ASE) — v3.23.0 — is now published on PyPI! Thank you to the contributors and co-maintainers who made this long-awaited update possible. Happy simulating! #compchem

All set for the AI4AM conference in sunny Barcelona! Anas Siddiqui and I are presenting work on MLIPs for 2D materials HetSys CDT

The first conference on Artificial Intelligence for Advanced Materials (#AI4AM) is ready to begin, in the beautiful location of hospital St. Pau, Barcelona. It brings together top experts from industry and research institutions utilizing Artificial Intelligence. CNR Consiglio Nazionale delle Ricerche

We have a tenure track assistant professorship in computational chemistry and artificial intelligence TCD School of Chemistry Trinity College Dublin open now! #compchem my.corehr.com/pls/trrecruit/…

New paper alert! Sam Magorrian's work to understand the properties of WTe2 twisted bilayers is now available in Phys Rev B: journals.aps.org/prb/abstract/1…

Happy to share details of a vacancy for an Assistant Professor in the Theory Group in the Department of Physics at Warwick. The role will have close links to the EPSRC HetSys CDT that spans 7 departments at Warwick. Closing date: 22 Sept 2024 warwick-careers.tal.net/vx/appcentre-e…

Congratulations to the first cohort of the HetSys CDT who graduate today from their PhDs! Looking forward to following their careers with interest, it's been a privilege to share their journey over the past four years.🎓🥂🥳 University of Warwick Engineering and Physical Sciences Research Council

Very proud of this new article by Anas Siddiqui Anas Siddiqui and me now appearing in Springer Nature npj Computational Materials! nature.com/articles/s4152… See how machine learned interatomic potentials can accelerate raman spectroscopy in 2D TMD alloys!

Data generation through simulation is one reason why the whole idea of ML for science is so exciting.

📣 We're hiring! We're looking to hire a new Lecturer/Senior Lecturer/Reader in Biomaterials 👋 Join us and our new #ScienceforHumanity strategy, seeking to maximise our potential as a force for good in the world 🌍 Find out more and apply: ow.ly/gkht50TjQMK