We present HylleraasMD (HyMD), a comprehensive implementation of the recently proposed Hamiltonian formulation of hybrid particle-field molecular dynamics (hPF). The methodology is based on tunable, grid-independent length-scale of coarse graining,…
3D printing and especially VAT photopolymerization leadsto cross-linked materials with high thermal, chemical and mechanical properties. Nevertheless, such stability is incompatible with degradability and re/upcyclability. We showed here that thionolactone…
Modern operando spectroscopy and microscopy, and kinetic investigations have provided qualitative evidence for active site dynamics, catalyst surface dynamics, and charge transport. On the macroscale, intraparticle and interparticle mass and…
Structure-sensitive reactions involving the Mars and van Krevelen mechanism over metal and metal oxide catalysts are ubiquitous in reaction kinetics and engineering. The kinetic equations of such reactions are re-written…
Complex dynamic systems displaying interdependency between nitroaldol and boronic ester reactions have been demonstrated. Nitroalkane-1,3-diols, generated by the nitroaldol reaction, were susceptible to ester formation with different boronic acids in…
A hybrid solvent/solid-state {approach|method|strategy} to carbon capture is demonstrated {based on|according to|depending on|determined by} absorption with glycine or sarcosine, followed by crystallization of a guanidinium bicarbonate salt. Formula of 5-Bromo-3-chloro-2-hydroxybenzaldehyde…
In this paper we report rovibrational energy levels, transition frequencies, and intensities computedfor H2O-HF using a new ab initio potential energy surface and compare with availableexperimental data. We use the…
The main challenge for acidic water electrolysis is the lack of active and stable oxygen evolution catalysts based on abundant materials, which are globally scalable. Iridium oxide is the only…
Electrochemical water splitting constitutes one of the most promising strategies for converting water into hydrogen-based fuels, and this technology is predicted to play a key role in our transition towards…
Metal-organic frameworks (MOFs) have been used to improve vaccine formulations by stabilizing proteins and protecting them against thermal degradation. This has led to increased2immunogenicity of these proteinaceous therapeutics. In this…