Apply now for the Research Fellow in Theoretical Quantum Chemistry role on jobs.ac.uk - the leading job board for higher education jobs. View details.

Interested in #flowchemistry? #crystallography? #MOFs? 📣 Fully funded PhD available in our group 📣Title: Synthesis and Optimisation of Stimuli Responsive MOFs in Flow Based in the School of Chemistr...

Marie-Liesse Doublet, Montpelier - The Mirage of Anionic Redox for High-Energy Batteries Alexander Squires, Birmingham - Mixed-anion NaTaOxCl6-2x oxychlorides: From crystalline to amorphous networks f...

The Bethe–Salpeter equation (BSE) formalism, combined with the GW approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting optical excitations in molecules. In this Letter, we present the first derivation and implementation of fully analytic nuclear gradients for the BSE@G0W0 method. Building on recent developments for G0W0 nuclear gradients, we derive analytic nuclear gradients for several BSE@G0W0 variants. We validate our implementation against numerical gradients and compare excited-state geometries and adiabatic excitation energies obtained from different BSE@G0W0 variants with those from state-of-the-art wave function methods.

An opportunity for an academic position as a Research Associate positions in Computational Chemistry, AI in Chemistry, and in Neurosymbolic Learning for Chemistry is available, as advertised on jobs.a...

In 1931, Harvey Elliott White developed a device that traced out the shapes of electron clouds by approximating solutions to the Schrödinger equation