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.
Transition path theory (TPT) offers a powerful formalism for extracting the rate and mechanism of rare dynamical transitions between metastable states. Most applications of TPT either focus on ...
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 , ...
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 ...
A benchmark model that combines an embedded-cluster approach for ionic surfaces with wavefunction-based methods to predict the vibrational frequencies of molecules adsorbed on surfaces is presented. ...
Lung cancer is one of the most common cancers in humans. However, there is still a need to understand the underlying mechanisms of a normal cell developing into a cancer cell. Here, we develop the ...
Experimental validation of complex microkinetic models derived from quantum chemistry is crucial for the advancement of bottom-up approaches to heterogeneous catalysis. State-of-the-art ...
