The Journal of Chemical Physics
Articles in this Issue
Transport properties of N + N, O + O, N + O, C + O, C+ + O, C + N, and C + C using an accurate treatment of nonzero spin and electronic angular momentum and including spin–orbit interaction
We have carried out first principles calculations of transport properties of the title atom–atom systems using accurate ab initio electronic structure methods and quantum scattering. We go beyond the...
Behavior of water at lipid/water interfaces upon phase transition of the lipid bilayer: Insights from 1D- and 2D-vibrational sum frequency generation spectral calculations from molecular dynamics simulations
We have investigated the structural and dynamical changes of the interfacial water near [1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine] (DMPC) lipid bilayer across various temperatures, ranging fro...
Electronic structures and spin frustration in Ln3O (Ln = Ce, Sm, Gd) neutrals and anions determined by anion photoelectron spectroscopy
The results of a combined experimental and computational study on Ln3O (Ln = Ce, Sm, and Gd) anion and neutral clusters are presented and analyzed. These three Ln’s were specifically targeted because...
Erratum: “Collective molecular-scale carbonation path in aqueous solutions with sufficient structural sampling: From CO2 to CaCO3” [J. Chem. Phys. 161, 184502 (2024)]
The role of model crowders in the salt resistance of complex coacervates
Complex coacervation is the phase separation of oppositely charged polyelectrolytes, resulting in a polymer-dense coacervate phase and a polymer-depleted supernatant phase. Coacervation is crucial for...