First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions
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We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...
Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...
Recently, we developed a population balance framework describing the precipitation of calcium-silicate-hydrate, a key nanomaterial in the construction industry and with potential applications in biomedicine, environmental remediation, and catalysis. In thi ...
Tailoring solid surfaces attracts a number of technological and scientific interest with numerous applications. One method to modify a solid surface is via the formation of a molecular film. The adsorbed molecules assemble spontaneously (self assemble) for ...
We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...