The Journal of Chemical Physics
Articles in this Issue
Molecular arrangement planarization induces a high-pressure polymorphism transition of the hydrogen-bonded organic crystal maltol
The high-pressure behavior of maltol (3-hydroxy-2-methyl-4H-pyran-4-one, C6H6O3) molecular crystals has been investigated using in situ high-pressure Raman spectroscopy and synchrotron angular dispers...
Quasi-triple bonds and ultrashort Be–Be distances in binary superhalogen clusters [X–Be2(BeX)3–X]− (X = Cl, Br, I)
In computational design, clusters with minimal elemental composition are prioritized for superior gas-phase synthetic accessibility, yet most reported main-group metal clusters exhibiting ultrashort m...
Contact networks encode the ATP-induced dynamic structural asymmetry of condensin head domains
Condensin, a structural maintenance of chromosomes (SMC) complex, plays a central role in genome organization by driving DNA loop extrusion through ATP hydrolysis. Experimental studies have revealed a...
Multi-head committees enable direct uncertainty prediction for atomistic foundation models
Machine learning potentials have become a standard tool for atomistic materials modeling. While models continue to become more generalizable, an open challenge relates to efficient uncertainty predict...
Electronic structures and optical properties of defective V2O5 unveiled by many-body Green’s function theory
We explore the impact of typical point defects, including oxygen vacancies (Ov) and hydroxyl groups (Hy), on the electronic and optical properties of bulk V2O5 by the many-body Green’s function theory...
Computational protocol for emission spectra and PLQY for thermally activated delayed fluorescence derived from sulfur/selenium-incorporated multi-resonant molecules
Full width at half maximum (FWHM) is an important indicator for color purity in molecular optical emission. In addition, brightness is determined by photoluminescence quantum efficiency (PLQY). Therma...
Dissociative ionization of pyrazine: A pathway to reactive interstellar ions
Nitrogen-bearing cyclic compounds play a decisive role in the astrochemistry that prevails during the initial phases of star formation. Photoionization of these species under ultraviolet (UV) radiatio...
Bayesian Gaussian process inference for neutron spin echo measurement
Neutron spin echo (NSE) spectroscopy provides unique access to microscopic dynamics, but its application is often constrained by low neutron flux, long acquisition times, and significant noise. We pre...
Phase behavior of active particle-loaded vesicles
We investigate the phase behavior of flexible two-dimensional vesicles loaded with self-avoiding active particles. We construct structural phase diagrams as a function of system density, particle load...
Chaos in nonequilibrium two-temperature ( <i>T</i> <i>x</i> , <i>T</i> <i>y</i> ) Nosé–Hoover cell models
We revisit a two-temperature Nosé–Hoover wanderer particle embedded in a two-dimensional periodic 2 × 2 cell with four smooth repulsive corners at (x, y) = (±1, ±1) to explore chaos with anisotropic t...
Unveiling the dynamical genesis of quantum entanglement in linear systems: Internal causality breaking in the reduced subsystem evolution
Utilizing the general theory of open quantum systems to investigate the exact dynamical evolution of simple bilinear systems, we discover a mechanism of the dynamical genesis of quantum entanglement....
Structural, mechanical, and thermodynamic properties of solid BeF <b>2</b> at finite temperatures based on machine learning force field simulations
As a primary component of molten salt reactor (MSR) fuel and coolant mixtures, BeF2 exhibits critical mechanical and thermodynamic behaviors at high temperatures that are essential for MSR design. Thi...
Anapole enhanced deep-ultraviolet third harmonic generation in a TiO2 metasurface
The deep ultraviolet (DUV) radiation source serves as a critical component in lithography systems, where its energy conversion performance significantly impacts applications in nanoscale photonics and...
Stability of hydrogen-filled hexagonal ice under high pressure
Hydrogen hydrates, composed of a water (H2O) host framework enclosing hydrogen (H2) molecules, exhibit diverse crystal structures. The stability of their high-pressure phases provides fundamental insi...
Comparative studies of optimizer performance in a variational quantum eigensolver
Quantum computation holds the seminal key to overcoming inherent limitations of classical computing, potentially unlocking profound advancements across every scientific and industrial frontier. Curren...
Architecting hybrid chromophores for enhanced two photon absorption response: Synergistic integration of BODIPY–squaraine–benzimidazole
We propose a unique fusion of three two-photon (TP) active chromophores, namely BODIPY, squaraine, and benzimidazole, for engineering an efficient non-linear optical material. Furthermore, to fine-tun...
Multiple Davydov <i>Ansätze</i> as solutions to Lindblad master equations
Lindblad master equations describing driven quantum systems coupled to multiple bosonic modes are central to modeling cavity quantum electrodynamics and pseudomode models. In this work, we employ the...
Stochastic resolution of identity to CC2 for large systems: Excited-state gradients and derivative couplings
Excited-state gradients and derivative couplings are critical for simulating excited-state dynamics. However, their calculations are very expensive within the coupled-cluster framework due to the stee...
Diagonal Born–Oppenheimer corrections in condensed-phase ring polymer surface hopping
Ring polymer surface hopping (RPSH) is a mixed quantum–classical dynamics method for incorporating nuclear quantum effects into nonadiabatic dynamics simulations via the extended phase-space of a clas...