The Journal of Chemical Physics
Articles in this Issue
A data-driven and quantum chemistry-anchored framework for modeling and classifying carbon–lithium bonding in organolithium aggregates
We present a quantum chemistry-based, data-driven framework for the automated classification of carbon–lithium bonding motifs in archetypal organolithium aggregates. Starting from ab initio potential...
easyPARM v4.00: A Python-based tool for the automated parameterization of metalloproteins and metal-organic polyhedra with multiple metal centers
Force-field parameters for classical molecular dynamics simulations of metal centers are often derived from electronic structure calculations due to the inexistence of transferable libraries. Metallop...
Replicated liquid theory in 1 + <i>∞</i> dimensions
We develop a replicated liquid theory for structural glasses that exhibit spatial variation of physical quantities along one axis, say z-axis. The theory becomes exact with an infinite transverse dime...
The effect of selective monodoping and co-doping at A/B-site on the ferroelectricity and piezoelectricity in KNbO3
Ion doping is one of the most effective strategies to tailor the piezoelectric properties of alkali niobate ceramics. However, its underlying mechanisms remain insufficiently understood. In this work,...
Hybrid explicit-droplet/implicit solvation model to accelerate constant-potential molecular dynamics simulations
Using hybrid solvation model has become an important way to simulate the dynamics of electrochemical solid–liquid interfaces under realistic solvation and potential. However, since it typically relies...
Tensorial spin-phonon relaxation reveals mode-selective relaxation pathways in a single-molecule qubit
Understanding and controlling spin relaxation in molecular qubits is essential for developing chemically tunable quantum information platforms. We present a first-principles-parametrized analytical fr...
Resonances in inelastic collisions of Ne + D2 in the cold energy regime
Scattering resonances are quantum phenomena arising from the decay of metastable collision complexes trapped by a centrifugal barrier or supported by a closed channel that is coupled to a scattering s...
THz insight into Debye relaxation in liquid water: Link to self-diffusion and viscosity
A non-standard analysis of the dielectric loss spectrum of liquid water in the Debye relaxation region (108–1013 Hz) is carried out in terms of dynamic conductivity σ(ν), with the Debye dielectric los...
Topology and spectral entanglement in cavity-mediated photon scattering
We develop a microscopic diagrammatic theory for cavity-mediated photon scattering in a topological one-dimensional insulator described by the Su–Schrieffer–Heeger model. Within the velocity-gauge for...
Random-phase approximation vs Møller–Plesset perturbation theory for many-body energy contributions of hydrogen-bonded molecular solids
The fragment-based approach is a promising strategy for applying correlated-wavefunction methods to lattice energies of molecular solids. A key requirement is the efficient inclusion of the long-dista...
Isomer effects on neutral-loss dissociation channels of nitrogen-substituted PAH dications
We investigate two nitrogen-containing isomers of polycyclic aromatic hydrocarbons, quinoline and isoquinoline, of composition C9H7N in collisions with 7 keV O+ and 48 keV O6+ projectile ions. By empl...
Pressure-induced phase transition of 3,4-dinitropyrazole by 2D hydrogen bonded networks
As a kind of energetic material, explosives would face an environment of high-pressure during initiation to detonation or under shock waves. Under such conditions, explosives would experience a phase...
Efficient 13C–13C correlations obtained by AL FRESCO mixing schemes under any arbitrary MAS spinning rates
An efficient chirp pulse-based mixing technique, Adiabatic Linearly FREquency Swept reCOupling (AL FRESCO), is introduced for establishing broadband two-dimensional (2D) 13C–13C dipolar correlations i...
Shaping the aggregates of discotic particles with directional pair interactions
Aggregation processes in systems of planar macromolecules and colloids drive a broad range of phenomena in natural systems and soft materials. Depending on the chemical architecture, intermolecular in...
Simulating decoherence of two coupled spins using the generalized cluster correlation expansion
We simulate the coherence of two coupled electron spins interacting with a bath of nuclei using the generalized cluster correlation expansion method. An exchange interaction between the electrons faci...
The reactivity of Ta <i>n</i> + clusters with NO molecules: N–O bond dissociation and NO <i>x</i> conversion
Nitric oxides are primary contributors to air pollution. Examining their chemical transformations is crucial for developing effective clean air strategies. In this study, we studied the reactions betw...
Quantum dynamics of electron transfer in single-molecule systems coupled to polaritons: A macroscopic quantum electrodynamics approach
Controlling electron transfer and related chemical processes through polaritons has emerged as a promising direction in chemical physics. We present a general framework for electron transfer in molecu...
Ground-and excited-state fragmentation dynamics of doubly ionized OCS: A theoretical study
We investigated fragmentation dynamics of OCS2+ after photoinduced double ionization by combining static potential energy surface (PES) analysis with ab initio molecular dynamics (AIMD) and surface-ho...
The geometry of the classical action in phase space
We present a geometric representation in phase space of the classical action. Specifically, we find three seemingly unrelated interpretations for the action as the sum of signed areas of shapes in pha...
Inferring intermediate states by leveraging the many-body Arrhenius law
Metastable states appear as long-lived intermediate states in various natural transport phenomena, which are governed by energy landscapes. As such, these intermediate metastable states dominate the s...
Hierarchical equations of motion solved with the multiconfigurational Ehrenfest ansatz
Being a numerically exact method for the simulation of dynamics in open quantum systems, the hierarchical equations of motion (HEOM) approach still suffers from the curse of dimensionality. In this st...
On the interconnection between products formed by dissociative electron attachment to gas-phase abscisic acid and its microbial (but not plants) metabolic pathways
Low-energy (0–14 eV) electron-driven processes in a racemic mixture of the chiral abscisic acid (ABA) molecules are studied using dissociative electron attachment (DEA) spectroscopy under gas-phase co...