Towards molecular complexity in birth places of stars: Formaldehyde formation from carbon atoms reacting with water ice 02 November 2021
Scientists at Leiden University (Netherlands), Stuttgart University (Germany) and Ural Federal University (Russia) have successfully put forward a nov...
Density functional theory is an accurate predictor for variation with geometry of barriers for reactions on metals 15 December 2020
A semi-empirical version of the specific reaction parameter approach to density functional theory (SRP-DFT) has been remarkably successful at predicti...
When semi-local DFT is accurate for dissociative chemisorption on a transition metal surface, and when it is not 01 December 2020
Density functional theory (DFT) with so-called semi-local exchange has been remarkable accurate for some dissociative chemisorption reactions on metal...
Non-adiabatic effects may substantially affect rate of reaction relevant to Haber-Bosch catalysis 01 June 2019
Using N2 dissociation on Ru(0001) as a representative showcase (for catalysts employed in the Haber-Bosch process), we have shown for the first time t...
Chemical bond versus electromagnetic waves 21 December 2018
Vibrating carbon monoxide molecules adsorbed at the surface of a salt crystal stop moving after a few milliseconds. Scientists now discovered this is ...
Collaboration between experimentalists and theoreticians is HOT 11 September 2018
A recent collaborative paper between researchers from the Theoretical Chemistry & Catalysis and Surface Chemistry groups has been chosen by the renown...
Mind the gap(s)! A surface science approach to catalysis? 17 August 2017
Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces.
Going accurate for molecule – metal surface interactions 17 May 2017
Researchers from the THEOR CHEM group at Leiden University strive to set new benchmarks in the accuracy of the prediction of interaction energies betw...
Celia Fonseca Guerra appointed as Professor of Applied Theoretical Chemistry 20 February 2017
Since February 1st, 2017 Célia Fonseca Guerra is appointed as professor at the LIC with a chair in applied theoretical chemistry. She will be a member...