| Join us online! – For the workshop itself Link: https://universiteitleiden.zoom.us/j/62384191214?pwd=pRCFa0G2AbISWm0tcPa5GTalE9e1Ss.1 Meeting ID: 623 8419 1214 Passcode: V73#+9iW For Emily A. Carter’s talk “Quantum-derived kinetics of photo/electrocatalysis on metals”on Tuesday May 27th, 2025, from 11:15 CET till 12:15 CET. Link: https://universiteitleiden.zoom.us/j/69988695738?pwd=FVmilQvKTOubVRNR9tJcZ1JFowfuDV.1 Meeting ID: 699 8869 5738 Passcode: 0meKF&3b Aims The overarching aim of the workshop is to develop a vision on how reaction barriers can be computed for dissociative chemisorption on metal surfaces with chemical accuracy for systems that are prone to electron transfer from the surface to the molecule. For this we will bring together theorists who are experts in the areas of electronic structure theory, non-adiabatic methods, methods for potential surface fitting and describing dynamics of nuclear motion, and the development of representative databases that can be used to benchmark new electronic structure methods. Experimentalists working at the forefront of the field will also be brought in as validation of the new methods will be crucial. The workshop will create a collaborative and stimulating environment, which should foster new ideas, collaborations, and discoveries, potentially leading to breakthroughs in the area of reaction dynamics on metal surfaces. Specific aims are: To identify new opportunities in method development, emerging trends and future research directions. To promote the setting up of new and the strengthening of existing partnerships and collaborations to develop a common vision on how to achieve progress To acquaint researchers at all career stages with the state-of-the-art in the field. To write and publish a joint, perspective-type paper, which will outline the visions generated by the workshop. This article will be written and submitted to a leading scientific physical chemistry/chemical physics journal in the months following the workshop. Participation in the writing, which will lead to the active participants jointly being co-authors, will be on a voluntary basis. Scope The workshop will cover the broad range of aspects that concern reactions of molecules with metal surfaces, including, but not limited to: Experiments on molecule-metal surface reactions Electronic structure of the ground state of molecule-metal surface systems: the DFT picture, and beyond DFT Electronic structure of excited states of molecule-metal surface systems Machine learning approaches to fitting potential energy surfaces Electronically non-adiabatic couplings for and dynamics in collisions of molecules with metal surfaces New dynamics methods for describing reactions of molecules on metal surfaces Construction of databases of reaction barriers on metal surfaces: an essential contribution to data science. |
25-26/09/25 AI4Science – AI4Materials, Ljubljana
We invite application to the AI & Materials Science Track of the AI4Science conference in...