The Journal of Chemical Physics
Articles in this Issue
Real-time propagation of adaptive sampling selected configuration interaction wave functions
We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We employ the short ite...
Modeling the time-resolved Coulomb explosion imaging of halomethane photodissociation with <i>ab initio</i> potential energy curves
We present an effective theoretical model to simulate observables in time-resolved two-fragment Coulomb explosion experiments. The model employs the potential energy curves of the neutral molecule and...
How many distinct and reliable multireference diagnostics are there?
Economical multireference (MR) diagnostics are essential for high-throughput computational studies, enabling the rapid and accurate identification of molecules affected by nondynamic correlation withi...
Isotopic separation in mixed clusters of molecular hydrogen
We investigate mixed (50/50) clusters of parahydrogen and orthodeuterium at low temperatures, by means of quantum Monte Carlo simulations. Our results provide evidence of liquid-like behavior and part...
Structure of molten ytterbium aluminum garnet
Rare earth aluminum garnets are important materials in optical, dielectric, and thermal barrier applications. To advance the understanding of their melt processing and glass forming ability, we report...
Influence of defect-state on the carrier dynamics in MAPbI3 polycrystalline films
In this paper, a transient absorption microscope with submicron resolution is used to detect the internal and grain boundary regions of the prepared polycrystalline thin film grains, and the obtained...
Publisher’s Note: “Vibrational signatures of dynamic excess proton storage between primary amine and carboxylic acid groups” [J. Chem. Phys. 160, 094311 (2024)]
Multiphase-field approach to grain boundary- and triple junction-induced barrierless premelting of polycrystals and size-effect
Grain boundaries (GBs) and their triple junctions (TJs) induced barrierless premelting of the polycrystalline solids and length scales effect are studied using a thermodynamically and physically consi...
Least popular vibrational entropy model provides the best accuracy and robustness
Vibrational contributions into free energies usually amount to several kcal/mol and can significantly affect computational predictions. However, they are generally estimated incorrectly for chemical s...
Spectro-temporal symmetry in action-detected optical spectroscopy: Highlighting excited-state dynamics in large systems
Multidimensional optical spectroscopy observes transient excitation dynamics through time evolution of spectral correlations. Its action-detected variants offer several advantages over the coherent de...
Layer-by-layer NH3 plasma treatment for area-selective atomic layer deposition of high-quality SiO2 thin films
Area-selective atomic layer deposition (area-selective ALD) has been extensively studied because of its versatility in nanotechnological applications. The priority focus in area-selective ALD is to ac...