The Journal of Chemical Physics
Articles in this Issue
Velocity imaging study of charge exchange reactions between He+ and N2
Molecular nitrogen (N2) is a major constituent of the earth’s atmosphere. Its charge exchange collisions with helium ion (He+) from the solar wind lead to N2+, N, and N+ yields, and these ionic yields...
The influence of packing protocol, size ratio, and pore structure on fractal exponents in dense polydisperse packings
We study fractal properties of systems of densely and randomly packed disks, obeying a power-law distribution of radii, which is generated by using various protocols: Delaunay triangulation (DT) and c...
Interference effects on the x-ray emission spectra of liquid water and analysis of an attosecond pump-probe model
We report a detailed investigation of the importance of vibrational direct and interference effects in x-ray emission applied to water. We use the full Kramers–Heisenberg (KH) expression on a 2D grid...
Diagrammatic multiplet-sum method (MSM) density-functional theory (DFT). III. Inclusion of relaxation and application to LiH
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler–Rauk–Baerends–Daul multiplet...
The interfacial thermal resistance at liquid–vapor interfaces and the role of intrinsic surface analysis
A jump in temperature across the liquid–vapor interface has been observed in both experiments and non-equilibrium molecular dynamics (NEMD) simulations. If capillary fluctuations are removed by evalua...
Generation of robust entanglement in plasmonically coupled quantum dots driven by quantum squeezed light
Can quantum light reliably generate entanglement in systems with dissipation? Our cavity quantum electrodynamics calculations demonstrate that a single-mode squeezed light source can robustly generate...
Electron proton-coupled transfers in [NH4][H3N] <i>n</i> ( <i>n</i> = 1, 2) Rydberg clusters: A machine learning-path integral study
Using a combination of path-integral molecular dynamics and machine-learning techniques, we investigate the structure, energetics, and proton-transfer isomerizations in small Rydberg complexes of the...
Reimagining singlet exciton fission: Insights from dimer architectures
Singlet fission (SF) is an ultrafast bimolecular photophysical process in which a high-energy singlet excited state redistributes its energy into two lower-energy unbound triplet states, allowing a th...
Reentrant phase transition in pH-responsive microgel suspensions
We report here experimental evidence of a reentrant [fluid (liquid-like) to crystal to fluid (liquid-like)] phase transition in pH-responsive poly(N-isopropyl acrylamide)-co-poly(acrylic acid) [PNIPAM...
Freezing under motion: How surface vibrations suppress ice nucleation in water nanofilms
Suppressing ice nucleation in interfacial water nanofilms is critical for preventing macroscopic icing in a wide range of natural and engineered systems. Surface vibrations have been proposed as a pro...
Data-efficient multidimensional free energy estimation via physics-informed score learning
Many biological processes involve numerous coupled degrees of freedom, yet free-energy estimation is often restricted to one-dimensional profiles to mitigate the high computational cost of multidimens...
Ligand-stabilized dilithium (C6F5)2Li2 featuring two planar tetracoordinate lithium and carbon centers
The design of planar hypercoordinate Li represents a significant challenge because the stabilization in such molecules arises exclusively from electrostatic interactions, while covalent glue, particul...
Polarizable embedding cluster perturbation theory for a coupled cluster singles and doubles target state
This study presents the polarizable embedding cluster perturbation framework (PE-CP) and derives the working equations needed to perform calculations in a singles and perturbative doubles excitation s...
The story of YiJing Yan: A life of learning and connection
Metal–bicarbonate ion pairing in alkaline aqueous solutions from multilevel embedded correlated wavefunction theory and molecular dynamics
In this work, we examine ion-pairing mechanisms of bicarbonates in alkaline aqueous solutions with the divalent metal ions most abundantly present in seawater, namely, Ca2+ and Mg2+. We employ a rare-...
Exact tunneling splittings of rotationally excited states from symmetrized path-integral molecular dynamics
We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, the system is rigorou...
Fourth-order extension of multichromophoric Förster energy transfer
Excited state energy transfer (EET) is an essential process in many systems with optical functionality, such as photosynthetic systems, photovoltaic materials, and light-emitting diodes. Describing EE...
Bead-spring systems in spatially periodic potentials show non-monotonous diffusion behavior with spring stiffness
Bead-spring systems in spatially periodic potentials, such as the Frenkel–Kontorova model, exhibit complex behavior due to the interplay of elastic spring energies and external potentials. Here, we st...
Formation and thermodynamic behavior of THF-water hydrates in confined mesoporous media
Tetrahydrofuran (THF) is a benchmark guest for probing clathrate hydrate thermodynamics because a stoichiometric aqueous solution (THF·17H2O) forms structure-II (sII) hydrate at ambient pressure with...
Embedded cluster density approximation for scalable high-level exchange–correlation calculations in periodic systems
Accurate prediction of electronic properties generally requires high-level electronic-structure methods, whose computational cost often scales steeply with system sizes. One way to extend high-level m...
Optimized curvilinear coordinates in vibration correlation methods: Quasi-degenerate perturbation theory
We employ curvilinear molecular vibrational coordinates constructed using recently developed normalizing flow techniques and optimize them within the vibrational self-consistent field framework. This...
Anisotropic compressibility in inhomogeneous fluids
Compressibility has a clear meaning in bulk liquids, but at the interface between two fluids, compression can alter local molecular packing differently along the surface normal and parallel to the int...
Impact of electronic excitation on dissociation in high-temperature oxygen, nitrogen, and air mixtures
The role of molecular electronic excitation in the dissociation of O2, N2, and NO in oxygen, nitrogen, and air mixtures is studied using an electronic state-resolved kinetic model of N2–O2–Ar mixtures...
Topological control of singlet fission
Singlet fission is a multiple-exciton-generation process that could dramatically improve photovoltaic efficiencies or enable quantum-information processing. Because it usually occurs among distinct mo...
A Jacobian-corrected minimum-mode following bias potential for hyperdynamics
Rare-event molecular dynamics simulations are limited by the separation between atomic and activated timescales. Hyperdynamics accelerates these processes via bias potentials while preserving correct...