The Journal of Chemical Physics
Articles in this Issue
Physics-guided estimation of mean first-passage times from censored nucleation trajectories
Mean first-passage time (MFPT) analysis is a powerful tool for extracting thermodynamic and kinetic parameters of nucleation, including the critical nucleus size, nucleation barrier, and nucleation ra...
Charge localization in diatomic ions investigated with a new dipole moment driven approach. Test for Ne2+ and (ArNe)+
A novel method is proposed to develop charge-localized representations of the electronic structure of singly ionized dimers of rare gases. The method is based on an orthogonal transformation of the ad...
Coarse-graining in quantum mechanics: Distinguishable and indistinguishable particles
Bottom-up coarse-grained (CG) modeling expands the spatial and temporal scales of molecular simulation by seeking a reduced, thermodynamically consistent representation of an atomistic model. Developm...
Liquid water under vibrational strong coupling: An extended cavity Born–Oppenheimer molecular dynamics study
A computational study of liquid water when the system is coupled with a (model) Fabry–Perot cavity is reported. At this end, the cavity Born–Oppenheimer molecular dynamics approach proposed recently [...
Photoinduced dynamics of CO on Ru(0001): Understanding experiments by simulations with all degrees of freedom
Real-time pump–probe experiments are powerful tools for monitoring chemical reactions but often need parallel theoretical modeling to disentangle different contributions. Monitoring x-ray spectra of p...