The Journal of Chemical Physics
Articles in this Issue
The potential energy surface, thermochemistry, and cooperative hydrogen bonding in the water octamer
The potential energy surface of the water octamer was explored through an extensive stochastic search, followed by MP2/6–311++G(d, p) and DLPNO–CCSD(T) refinement, yielding hundreds of structures grou...
Excited-state-dependent chiral pathways in the photoisomerization of <i>cis</i> -4,4′-azopyridine
As azobenzene derivatives, azopyridine molecules offer enhanced potential for functional material design. On-the-fly surface-hopping simulations were performed at the SA3-CASSCF(6,6)/6-31G level to sy...
Efficient simulation of optical spectra via machine learning and physical decomposition of environmental effects
Simulations of optical spectra can provide key insights to aid experimental interpretation of electronic excitation phenomena. For chromophores in the condensed phase, these spectra, which incorporate...
Relevance of aggregate anisotropy in sheared suspensions of carbon black
Carbon black is a filler frequently used in conductive suspensions or nanocomposites, in which it forms networks supporting electric conductivity. Although carbon black aggregates originate from a pre...
Clarifying NH2 + O(3P) reaction dynamics: A full-dimensional MRCI, machine-learned PES unravels high-temperature kinetics
The NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a full-dimensional groun...
Brownian motion of a rod threading through a ring with fixed ring-center
We study the Brownian motion of a rigid rod threading through a small fixed ring while the ring can freely rotate. We derive the distribution function for the sliding displacement and the unit vector...