The Journal of Chemical Physics
Articles in this Issue
A binary (e, 2e) spectroscopy investigation and detailed analysis of the 4d5/2 and 4d3/2 inner shell ionization of Xe
We report the momentum profiles for the binary (e, 2e) reaction of the Xe 4d5/2 and 4d3/2 inner shell ionization transitions. The experiment has been performed at an incident electron energy of 1270 e...
Photoinduced selective electrons transfer and secondary orbital splitting in CeO2 bulk
As a typical wide bandgap semiconductor and a ubiquitous constituent in catalytic systems for a variety of applications, the dynamical processes of photoinduced electrons transfer (PET) in CeO2 are cr...
Coupling to rotational manifolds to improve gas-phase pump–probe spectroscopic models
The physical picture of gas-phase optical transitions is normally presented as an isolated two-level system balanced by upward and downward processes. Isolated models assume a phenomenological treatme...
Mixed quantum-classical methods for polaron spectral functions
In this work, using two distinct semiclassical approaches—namely, the mean-field Ehrenfest method and the mapping approach to surface hopping—we investigate the spectral function of a single charge in...
Non-equilibrium dynamics of disordered bead-spring networks with active forces
We investigate, using Langevin dynamics simulations, the Rouse-type dynamics of active harmonic bead-spring percolation clusters of square and triangular lattices. Two types of active stochastic force...
Approaching the scaling limit of transport through lattices with dephasing
We examine the stationary-state equations for lattices with generalized Markovian dephasing and relaxation. When the Hamiltonian is quadratic, the single-particle correlation matrix has a closed syste...
Vibrationally state-resolved rotational relaxation time
In high-temperature non-equilibrium flows, the traditional Parker rotational relaxation model based on the rigid rotor assumption fails to accurately describe the effects of internal molecular structu...
Haven ratio for correlated ion hopping in oxide glasses from NMR spin–lattice relaxation
The ionic transport in glasses and supercooled liquids exhibits complex dynamical behavior characterized by non-exponential correlation functions, often described by stretched exponential decay. This...
Kinetic pathways of coesite densification from metadynamics
We study compression of coesite to pressures above 35 GPa, substantially beyond the equilibrium transition pressure to octahedral phases (8 GPa to stishovite). Experiments at room temperature showed t...
Classical density functional theory for nanoparticle-laden droplets
Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al., J. Chem. Phys. 159, 194503 (202...
Quantifying water hydrogen bonding from the surface electrostatic potential at varying iso-density contours
The electrostatic potential plotted on varying contours (VS) of the electron density guides us in the understanding of how water interactions exactly take place. Water—H2O—is extremely well balanced,...
Hydrogen activation on Fe3O4(110): From molecular H2 to atomic H under reducing conditions
Hydrogen reduction of Fe3O4 plays a pivotal role in sustainable steelmaking, offering a low-carbon alternative to traditional carbothermic processes. In this study, we employ density functional theory...
Aqueous sol-gel synthesis of epitaxial Bi2212 thin films enabled by OP-10 surfactant modification
This study employed metal nitrates as precursors, glycine as a complexing agent, and deionized water as the solvent to synthesize Bi2Sr2CaCu2O8+x (Bi2212) thin films on SrTiO3(100) single-crystal subs...
How good is generative diffusion model for enhanced sampling of protein conformations across scales and in all-atom resolution?
Molecular dynamics (MD) simulations are fundamental for probing the structural dynamics of biomolecules, yet their efficiency is limited by the high computational cost of exploring long-timescale even...
Gate-controlled two-stage Kondo effect in a metal-free polycyclic aromatic hydrocarbon diradical molecular switch: A DFT+NRG insight
Strong correlation behaviors play a pivotal role in realizing novel, high-performance, low-power nanoscale electronic devices. In this study, we theoretically design a molecular switch based on a meta...
douka: A universal platform of data assimilation for materials modeling
A large-scale, general-purpose data assimilation (DA) platform for materials modeling, douka, was developed and applied to nonlinear materials models. The platform demonstrated its effectiveness in es...
dMSGB-IE: Computational mutational scanning for (de)methylation thermodynamics
The (de)methylation regulates the functional interactions between the unstructured N-terminal of histones and other globular proteins. The multistate behavior of methyl-substitution makes the situatio...
Unveiling the interplay of electronic and phononic excitations in laser-induced oxygen activation on Ru(0001)
Understanding laser-induced dynamics on metal surfaces poses significant challenges due to the intricate interplay between electronic and phononic degrees of freedom, which evolve on distinct timescal...
Dynamics of stiff filaments in size-polydisperse hard sphere fluids
The dynamics of a rod-shaped stiff filament (formed by connecting beads) embedded in a size-polydisperse fluid of soft repulsive spheres were investigated using molecular dynamics simulations with a f...
Interaction of gas molecules with cyclo[N]carbon: Size dependence and atomic doping modulation
The unique electronic properties of cyclo[N]carbon have attracted considerable attention due to their potential applications in gas storage and sensing technologies. This work employed density functio...
Independent switchable atomic silver quantum transistor via potential-driven surface reconstruction
Atomic-scale quantum conductance switches based on metallic quantum point contacts allow controlled binary switching of the electrical current between a conducting “on state” and a non-conducting “off...
A new generation of effective core potentials: Selected lanthanides and heavy elements II
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy s, p, d, and f-block elements significant in materials science and chemistry (Rb, Sr, Cs, Ba, In, S...
Pressure-induced structural transitions of diamond (100) surfaces
Despite extensive research conducted on the structural transitions of crystalline solids under pressure, the transitions occurring on the solid surfaces that transmit the pressure have been relatively...
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non-covalent interaction energies in the A24 dataset
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double, and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for a syste...
Equations of state and excess entropy of repulsive inverse power particle potential fluids with variable stiffness
Analytic expressions for the equation of state in terms of the compressibility factor, Z, and excess entropy, sex, of inverse power (IP) potential fluids are derived and parameterized using molecular...