The Journal of Chemical Physics is an international journal that publishes cutting edge research in all areas of modern physical chemistry and chemical physics. The Journal also publishes brief communications of significant new findings, perspectives on the latest advances in the field, and Special Topics.
The hydrophobic interaction, often combined with the hydrophilic or ionic interactions, makes the behavior of aqueous solutions very rich and plays an important role in biological systems. ...
In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green’s function approach [Rehr et al., J. Chem. Phys. 152 , ...
Transient absorption (TA) spectroscopy is one of the most popular experimental methods to measure the excited state lifetimes and charge carrier recombination mechanisms in two dimensional (2D) ...
In a recent paper, Di Lisio et al. [J. Chem. Phys. 159 , 064505 (2023)] analyzed a series of temperature down-jumps using the single-parameter aging (SPA) ansatz combined with a specific assumption ...
Experimental demonstrations of modified chemical structure and reactivity under strong light–matter coupling have spurred theoretical and computational efforts to uncover underlying mechanisms. Ab ...
Molecular dynamics (MD) simulations based on detailed all-atom models offer a powerful approach to study the structure and dynamics of biological membranes. However, the complexity of biological ...
To determine crystal structures from a powder x-ray diffraction (PXRD) pattern containing multiple unknown phases, a data-assimilated crystal growth (DACG) simulation method has been developed. The ...
The rotational anisotropy of a molecule in a constrained environment is modeled by wobbling-in-a-cone (WIAC) motion, which describes the angular space sampled by the molecule. Recent ...
