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.
The quantum-electrodynamic non-adiabatic emission (QED-NAE) is a type of radiatively assisted vibronic de-excitation due to electromagnetic vacuum fluctuations on non-adiabatic processes. Building on ...
The dielectric constant, although a simplified concept when considering atomic scales, enters many mean-field, electrochemical interface models and constant potential models as an important ...
The computational spectroscopy of water has proven to be a powerful tool for probing the structure and dynamics of chemical systems and for providing atomistic insight into experimental vibrational ...
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral four-patch fluid (Bol–Kern–Frenkel model). Using integral equations, either (i) HNC or (ii) a modified HNC ...
Effective potential methods, obtained by applying a quantum correction to a classical pair potential, are widely used for describing the thermophysical properties of fluids with mild nuclear quantum ...
The water trimer, as the smallest water cluster in which the three-body interactions can manifest, is arguably the most important hydrogen-bonded trimer. Accurate, fully coupled quantum treatment of ...
We present pyVPT2, a program to perform second-order vibrational perturbation theory (VPT2) computations to obtain anharmonic vibrational frequencies. This program is written in Python and can ...
Molecular dynamics simulations are pivotal in elucidating the intricate properties of biological molecules. Nonetheless, the reliability of their outcomes hinges on the precision of the molecular ...
Methods based on density-functional theory usually treat open-shell atoms and molecules within the spin-unrestricted Kohn–Sham (KS) formalism, which breaks symmetries in real and spin space. Symmetry ...
