The Journal of Chemical Physics
Articles in this Issue
Computational screening of perovskite catalysts for low-temperature Cl2/Cl− redox batteries
There is a growing interest in anionic redox chemistry to improve the energy densities of rechargeable batteries, and the reversible chlorine/chloride reactions are a promising option for low-temperat...
Method of images for one-dimensional discrete random walk under a reflecting barrier
The transition probability for a one-dimensional discrete symmetric random walk under a reflecting barrier was once given by the method of images [S. Chandrasekhar, Rev. Mod. Phys. 15, 1 (1943)]. Howe...
Global approximation to the Boys functions for vectorized computation
A fast approximation to the Boys functions (related to the lower incomplete gamma function of half-integer parameter) by a single closed-form analytical expression for all argument values have been de...
Periodic boundary conditions for bosonic path integral molecular dynamics
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral me...
Assessing vibrational frequencies of CO adsorbed on cerium oxide surfaces using SCAN and r2SCAN functionals
The vibrational frequency of carbon monoxide (CO) adsorbed on ceria-based catalysts serves as a sensitive probe for identifying exposed surface facets, provided that experimental reference data on wel...
UV photodissociation of oxygen dimer cation O4+ studied by an ion imaging technique and theoretical calculations
The photodissociation reaction of dimer cation of oxygen, O4+, in the ultraviolet region was investigated by velocity-map ion imaging experiments and theoretical calculations. Photofragment O2+ ion wa...
Pressure-dependent exciton absorption and photoluminescence in colloidal InAs/ZnSe core/shell quantum dots
We investigated the pressure-dependent exciton absorption and photoluminescence (PL) properties of colloidal InAs/ZnSe core/shell quantum dots (QDs) emitting near-infrared (NIR) photons, an environmen...
Direct three-body atom recombination: Halogen atoms
The recombination of halogen atoms has been a research topic in chemical physics for over a century. All theoretical descriptions of atom recombination depend on a two-step assumption, where two colli...
Ewald summing irreducible components of flow around active particles
We present a method to compute the Ewald summation for the irreducible components of flow around active particles to study hydrodynamic interactions in active colloidal suspensions. An active particle...
Solvent dependent femtosecond <i>E</i> – <i>Z</i> photoisomerization dynamics of hemiindigo derivatives
Hemiindigo is a photochromic dye constituted from half of indigo (3-oxindole) and half of stilbene (phenyl). The solvent dependence of the E–Z isomerization dynamics of two types of hemiindigos, 2-(4-...
Infrared spectroscopic characterization of two types of products HSiOH(H2O) <i>n</i> and SiOH(H2O) <i>n</i> ( <i>n</i> = 1–3) in the silicon–water reactions
The Si–O–H containing complexes are key interstellar species, but their structural characterization has been proven to be a challenging experimental target because of the difficulty in size selection...
Kerr nonlinearity in cavity-enhanced conical-intersection-driven singlet fission
We theoretically investigate the impact of Kerr nonlinearity on the cavity-enhanced conical-intersection-driven singlet fission (SF) process using the numerically accurate multiple Davydov Ansatz meth...
Polarization of ethanol under thermal fields
Thermal fields induce thermal polarization and the buildup of a stationary net electric field in polar liquids. While the thermal polarization effect in water has been studied before, the coupling eff...
The riddle of α-resorcinol revisited—New perspectives on “pocket-like” structure
The riddle of α-resorcinol was initially studied extensively as an abnormal growth phenomenon, which significantly contributed to our understanding of asymmetric growth mechanisms in organic polar cry...
The sulfur lone-pair⋯π interaction: The subtle dispersion features of the sulfur interactions in model complexes of disulfides with the heteroaromatic benzofuran
A direct observation of the non-covalent interactions between sulfur lone pairs and electron-rich aromatic rings (SLP⋯π) has not been achieved in the gas phase, even though these interactions are cruc...
Ionization and fragmentation of the CHClF2 molecule induced by swift protons and EUV photons
A systematic comparison of the fragmentation of the CHClF2 molecule was conducted through collisions with a 0.2–2.0 MeV H+ beam and 12.0–90.0 eV photons, using the time-of-flight coincidence technique...
Enhanced condensate fluidity in modified patchy particle models
Biomolecular condensates are formed via liquid–liquid phase separation of proteins, often together with nucleic acids, typically driven by interactions between low-affinity binding sites. The computat...