This project supports the computational research activities of the Stenlid Lab at Chalmers University of Technology, centered around understanding and controlling chemical processes at complex material–environment interfaces. The overarching goal is to establish predictive relationships between atomic-scale structure, interfacial environment, and chemical reactivity, with primary applications in electrocatalysis, battery materials, and reactive aqueous interfaces. A major focus will be electrocatalysis and electrochemical conversion, where we investigate reaction mechanisms, selectivity, and catalyst structure under realistic electrochemical conditions. Current activities include the electrochemical depolymerization and valorization of lignin-derived molecules and the conversion of CO2 to value-added products. These projects address how surface morphology, composition, alloying, and electrode potential control adsorption, bond activation, and competing reaction pathways. Related studies will develop and evaluate local reactivity descriptors for heterogeneous and nanostructured catalyst surfaces, providing transferable design principles across catalytic systems. Within battery research, aqueous Zn-metal batteries are becoming a central research direction. Their practical development is limited by complex processes at the Zn/electrolyte interface, including Zn plating and stripping, corrosion, hydrogen evolution, surface oxidation, and evolving interphases. We will use atomistic modelling to establish how surface structure, electrolyte environment, and operating conditions govern these desired and parasitic processes, with the long-term goal of identifying strategies for reversible and stable Zn-metal electrodes. Complementary battery projects will address charge-transfer kinetics, electrode stability, and emerging electrode and electrolyte materials. A further major activity concerns the unusual chemistry of water nanodroplets and aqueous interfaces. We will investigate how nanoscale confinement, interfacial solvation, charge, and electric fields modify reaction energetics and promote transformations relevant to the capture and conversion of environmentally important molecules, including greenhouse gases and nitrogen oxides. Electrochemical X-ray photoelectron spectroscopy (XPS) is also developing into an important cross-cutting research direction. First-principles calculations of potential-dependent core-level binding energies will connect atomic-scale interface models directly with operando spectroscopy, enabling improved identification of adsorbates, reaction intermediates, electrolyte species, and evolving interphases in catalytic and battery systems. The allocation will additionally underpin a growing portfolio of collaborative projects. Ongoing work on copper-oxide catalysis and aviation NOx emission control, including collaborations with experimental groups and NASA, requires extensive surface, reaction-pathway, and spectroscopy calculations. The group is simultaneously training an expanding cohort of PhD, postdoctoral, and Master’s researchers who rely strongly on national HPC resources for thesis and manuscript projects. Consequently, computational workloads increasingly run in parallel and include high-throughput calculations, large supercells, explicit-solvent interfaces, vibrational analyses, and machine-learning workflows. Together, these activities constitute a coherent and expanding programme in computational interface chemistry. Continued access to substantial national HPC resources is therefore essential both for advancing the principal research directions described above and for supporting emerging collaborative projects in catalysis, electrochemistry, and battery materials.