The Journal of Chemical Physics
Articles in this Issue
CUT-E as a 1/<i>N</i> expansion for multiscale molecular polariton dynamics
Molecular polaritons arise when the collective coupling between an ensemble of N molecules and an optical mode exceeds individual photon and molecular linewidths. The complexity of their description s...
Analytical solution for the hydrodynamic resistance of a disk in a compressible fluid layer with odd viscosity on a rigid substrate
Chiral active fluids can exhibit odd viscosity, a property that breaks the time-reversal and parity symmetries. Here, we examine the hydrodynamic flows of a rigid disk moving in a compressible 2D flui...
Publisher’s Note: “Physically interpretable performance metrics for clustering” [J. Chem. Phys. 161, 244106 (2024)]
Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions
In recent years, computational approaches which couple density functional theory (DFT)-based description of the electron–phonon and phonon–phonon scattering rates with the Boltzmann transport equation...
Stochastic resonance in vibrational polariton chemistry
In this work, we systematically investigate the impact of ambient noise intensity on the rate modifications of ground-state chemical reactions in an optical cavity under vibrational strong-coupling co...
Double ionization potential equation-of-motion coupled-cluster approach with full inclusion of 4-hole–2-particle excitations and three-body clusters
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole–2-particle (4h–2p) correlations and triply excited clusters, abbreviated as D...
Dynamic excitons in organic light-emitting systems
Light-emitting molecules have been extensively studied due to their potential and wide variety of applications from optoelectronic devices to biomedical applications. To fully understand and rationali...
Excess density as a descriptor for electrolyte solvent design
Electrolytes mediate interactions between the cathode and anode and determine the performance characteristics of batteries. The mixtures of multiple solvents are often used in electrolytes to achieve...
Surface polarization strongly influences electrostatics in a nonlocal medium
Electrostatics in the solution phase is governed by free electrical charges such as ions, as well as by bound charges that arise when a polarizable medium responds to an applied field. In a local medi...
Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols
An enhanced mechanism is proposed for the large-amplitude-motion-induced parity-violating frequency by integrating the exact quantum dynamics method with the relativistic electronic structure theory....
Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot <i>G</i>0<i>W</i>0 calculation of chalcopyrite semiconductors
The accuracy of quasiparticle corrections in a single-shot G0W0 calculation relies heavily on the preceding eigensystem of density functional theory (DFT). An incorrect energy spectrum obtained from t...
Size dependence of the ion pairing preferences investigated by free energy calculations
We calculate pairing free energies for a series of model monovalent ion pairs with equal sizes spanning a large radius range in the aqueous solution. Thermodynamic analysis reveals that the ion pairin...
Local dynamics drive the C–CX3 (X = H and F) bond photodissociation in acetylacetones
The primary photodissociation events of acetylacetone and its fluorinated analogs reveal that the translational energy distribution profiles of the CH3 and CF3 radicals follow a barrier-impulsive mode...
Accelerating inverse Kohn–Sham calculations using reduced density matrices
The Ryabinkin–Kohut–Staroverov (RKS) and Kanungo–Zimmerman–Gavini (KZG) methods offer two approaches to find exchange-correlation (XC) potentials from ground state densities. The RKS method utilizes t...
Three-dimensional memory of nuclear organization through cell cycles
The genome in the cell nucleus is organized by a dynamic process influenced by structural memory from mitosis. In this study, we develop a model of human genome dynamics through cell cycles by extendi...