The Journal of Chemical Physics is an international journal that publishes cutting edge research in all areas of modern physical chemistry and chemical physics. The Journal also publishes brief communications of significant new findings, perspectives on the latest advances in the field, and Special Topics.
Thermal energy storage and utilization has been widely concerned due to the intermittency, renewability, and economy of renewable energy. In this paper, the potential energy function of binary Na2CO3...
Action spectroscopies use a readout created by the action of light on the molecules or material rather than optical absorption. Ultrafast 2D photocurrent and 2D fluorescence spectroscopies are two ...
The nitrile (C≡N) stretching vibration is widely used as a site-specific environmental probe of proteins and, as such, many computational studies have been used to investigate the factors that affect ...
We investigate the density isobar of water and the melting temperature of ice using six different density functionals. Machine-learning potentials are employed to ensure computational affordability. ...
Finite size scaling for a first order phase transition, where a continuous symmetry is broken, is tested using an approximation of Gaussian probability distributions with a phenomenological ...
Chemical and physical processes on the surfaces of amorphous solids have been the focus of many studies over the past decades. These studies have established that dynamics in a thin layer near a ...
Javier Carmona-Espíndola, Valeria García-Melgarejo et al.
A new population analysis, ADCHα-I, based on the interpolation between the Hirshfeld (H) and the iterative Hirshfeld (H-I) methods through a parameter α and on the atomic dipole moment corrected ...
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum–classical method, the mapping approach to surface hopping. In contrast to standard ...
