The Journal of Chemical Physics
Articles in this Issue
Effect of intermolecular interactions and elastic frustration on the dynamical properties of the isothermal relaxation of 1D spin crossover chains
We consider an open one-dimensional spin-crossover chain, in which each site can be in either a low spin (LS) or a high spin (HS) state. The sites interact elastically through nearest neighbor (nn) an...
Action-based two-dimensional infrared spectroscopy on the horizon
Time domain two-dimensional infrared (2DIR) spectroscopy extends the capabilities of traditional infrared spectroscopy by revealing information on vibrational modes’ anharmonicities, couplings, and en...
Fluid flow inside slit-shaped nanopores: The role of surface morphology at the molecular scale
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can...
Method-independent cusps for atomic orbitals in quantum Monte Carlo
We present an approach for augmenting Gaussian atomic orbitals with correct nuclear cusps. Like the atomic orbital basis set itself and unlike previous cusp corrections, this approach is independent o...
The OH + CH3SH process: Potential energy surface and theoretical dynamics study
In the present work, an analytical full-dimensional potential energy surface, PES-2024, was developed for the first time, describing the polyatomic OH + CH3SH gas-phase reaction. This reaction present...
Stepwise microsolvation of HCl revisited: Infrared investigation of selectively deuterated (HCl)m(H2O)n (m + n ≤ 4) cluster molecules
In a recent theoretical investigation of DCl–H2O, HCl–D2O, and DCl–D2O [Felker et al., J. Phys. Chem. A, 125(29), 6437 (2021)] employing an accurate 9D permutation invariant polynomial-neural network...
Structures and properties of Ca–Xe compounds at extreme pressure and temperature
Calcium, one of the most abundant elements in the Earth’s mantle, does not react easily with noble gases (e.g., He and Xe) under ambient conditions. However, high pressure can alter electron configura...
Theory of frequency fluctuation of intramolecular vibration in solution phase: Application to C–N stretching mode of organic compounds
We formulate frequency fluctuations of intramolecular vibrations of a solute by exploring the fluctuation of the electrostatic potential by solvents. We present a numerical methodology for estimating...