Penghao Xiao

TL;DR: In this paper, the calculated Raman spectrum of α-Li3V2(PO4)3 provided by density functional theory is presented along with symmetry assignments for all of the calculated and observed modes through Raman microscopy.

TL;DR: A new reaction mechanism between graphite and diamond with nucleation characteristics that has a lower activation energy than the concerted mechanism is found, resolving a conflict between theory and experiment.

TL;DR: The kinetic mechanisms found provide a qualitative explanation of the observed oxidation of the low-index Cu surfaces, and have a relatively low reaction energy barrier for O2 dissociation, even at high oxygen coverage.

TL;DR: In this article, the van der Waals (vdW) interaction was used to model the interaction strength of the SiO2 surface structures due to surface reactions with water, and it was shown that vdW forces are required to accurately model the graphene/SiO2 interface with DFT and that the adhesion energy is underestimated by empirical force fields commonly used in atomistic simulations.

TL;DR: In this paper, a synthetic control of high-nickel (Ni) systems is proposed for lithium-ion batteries, which can be used to control the synthesis of synthetic control systems.