The Journal of Chemical Physics
Articles in this Issue
Quantifying pressure effects on the THF hydrate–water interfacial free energy at coexistence conditions: A computer simulation study
In this study, the tetrahydrofuran (THF) hydrate–aqueous interfacial free energy, γhw, is determined along the univariant two-phase coexistence line of the THF hydrate from molecular dynamic simulatio...
Capturing electron correlation at mean-field cost: Assessment of i-DMFT and the underlying correlation conjecture
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave function methods with steep computational scaling. The recently proposed i-DMFT method promi...
Voltage-tunable nonequilibrium dispersion interactions
We develop a nonequilibrium Green’s function theory for dispersion interactions between two nanostructures, each an open quantum system driven into a nonequilibrium steady state by an applied bias vol...
Improving NMR cryoporometry with octamethylcyclotetrasiloxane: From network models to accurate thermodynamic parameters
Nuclear magnetic resonance cryoporometry is capable of probing large-pore materials with pore sizes ranging from tens to thousands of nanometers. Achieving higher spatial sensitivity requires probe li...
Electron-ionization-dissociation dynamics of laser-excited SO2B̃B11/ÃA21 studied using velocity map imaging
It is well known that electron-driven chemistry for electronically excited molecules is markedly different from that for their ground-state counterparts, yet in most cases, reaction mechanisms and ele...