The scale of the parameter optimisation problem in traditional molecular mechanics force field construction means that design of a new force field is a long process, and sub-optimal choices made…
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…
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…
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…
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…
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…