Despite the development of nonfullerene acceptors (NFAs) that have made a breakthrough in the photovoltaic performance, large-scale preparation of NFAs that is prerequisite for commercial application has never been explored.…
The core of the origin-of-life problem is to explain how a complex dissipative system could emerge spontaneously from a simple environment, perpetuate itself, and complexify over time. This would only…
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,…
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…
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…
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…