The high-entropy halide-perovskite field has expanded rapidly, yet two central chemical questions remain insufficiently understood: how compositional disorder in complex ionic lattices can be converted into predictable, component-differentiated photophysical behavior with tailorable functionality, and what atomistic or...
Yuxiang Xin, Chen-Hui Yu, Jian-Ru Wang et al.· Angewandte Chemie· 0 citations
Efficiently exploring the global potential energy surface (PES) of different materials has been a challenging yet very important task for theoretical simulation. By accurately characterizing the global PES and strategically combining the genetic algorithm (GA) with the stochastic surface walking (SSW) method, here we...
Wen Liu, Zhi-Pan Liu, Cheng Shang· Journal of Chemical Theory a...· 0 citations
Machine learning potentials (MLPs) have emerged as game-changing tools for large-scale atomic simulations, overcoming the poor-scaling limitation intrinsic to traditional quantum mechanics (QM) methods. However, accurately incorporating electronic information remains a significant challenge for MLPs, particularly in ef...
Xin-Tian Xie, Zhen-Xiong Wang, Zhen-Xing Yang et al.· Journal of Chemical Theory a...· 0 citations
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