The Journal of Chemical Physics
Articles in this Issue
Environment-specific spectroscopic maps for water: Decoding the vibrational signature of non-hydrogen-bonded OH groups
The quantum/classical mixed approach to vibrational spectroscopy of complex molecular systems provides an excellent tool for obtaining computational spectra with high fidelity and low cost. The vibrat...
Probing competitive photochemical pathways of 2,5-dichlorofuran via surface hopping dynamics and ultrafast electron diffraction
Conical intersections (CIs) play a crucial role in determining the photochemical outcomes of excited-state molecular dynamics. Such is the case for systems such as furan and many of its derivatives, w...
Crystallite shape and packing of paramagnetic microcrystalline powders from the measurement and calculation of bulk magnetic susceptibility shifts in solid-state NMR
The size and shape of crystallites strongly influence the properties of functional materials yet remain challenging to access experimentally. In paramagnetic solids, the bulk magnetic susceptibility (...
Molecular dynamics simulation study of soluble fission products impact on MOX fuel thermodynamic properties
The impact of soluble fission products, Ce, Gd, La, Nd, and Zr, on the thermodynamic properties of the mixed oxide (MOX) fuel was investigated. Molecular dynamics simulations were carried out to compu...
Evolution of photoluminescence and Raman spectra in laterally gradient composition Mo1− <i>x</i> W <i>x</i> S2 alloys
Alloying two-dimensional semiconductors holds great promise to tailor electronic and optical properties for device applications. In this study, we report the synthesis of monolayer Mo1−xWxS2 alloys wi...
Coarse-grained modeling of hydrodynamic behavior in DNA synthesis monomers
Efficient DNA synthesis is crucial for advancements in DNA data storage and synthetic biology, yet the micro-scale dynamics of nucleotide monomers in solution, particularly their diffusion, are not fu...
On the behavior of different contributions to the excitonic coupling at short intermolecular separations
The treatment of large molecules by high-level quantum chemical methods requires either localization schemes or multilevel methods. However, the description of multichromophore systems poses a challen...
Erratum: “Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations” [J. Chem. Phys. 160, 204104 (2024)]
Desmearing Bonse–Hart USANS data using Bayesian Gaussian process regression
Ultra-small-angle neutron scattering (USANS) enables access to micrometer-scale structures but is intrinsically affected by strong, anisotropic resolution smearing arising from slit-geometry optics. A...
Field-induced phase transitions in ferro-antiferromagnetic diblock copolymers
We study the equilibrium properties of a model of magnetic diblock copolymer where each monomer is decorated with an Ising-like spin. Spins interact ferromagnetically within each block and antiferroma...
Incompressibility and the symmetry of pressure-fluctuation correlations in polymeric liquids
We point out that, under the incompressibility constraint, the two-time pressure-fluctuation correlator of polymeric liquids becomes an isotropic, symmetric, and pair-index-traceless fourth-rank tenso...