The Journal of Chemical Physics
Articles in this Issue
Diffusion-controlled reactions on an active site in a spherical cavity: Extension of Berg’s theory
This study is due to various applications in physics, chemistry, and especially biology, where both the bounded configuration domain and chemical anisotropy could play a great part. In fact, we genera...
Two-dimensional infrared spectroscopy of solute–solvent complexes from linear-scaling DFT and machine learning
Two-dimensional infrared (2DIR) spectroscopy captures vibrational correlations on femtosecond timescales, offering direct insights into hydrogen(H)-bonding dynamics and other ultrafast molecular proce...
Chlorine–sulfur isomers as parents of ClS2 and SCl2 on Venus: Spectroscopy and photochemistry of ClSSCl, SSCl2, and (ClS)2
Chlorine–sulfur photochemistry has emerged as a key component of Venus’s complex atmospheric chemistry and a promising avenue for explaining the planet’s sulfur cycle. A theoretical study of the ClSSC...
Accelerating global search of gold–silver clusters using equivariant graph neural network
Medium-sized gold–silver clusters have been relatively underexplored due to the computational complexities associated with density functional theory (DFT) calculations and the intricate nature of thei...