The Journal of Chemical Physics
Articles in this Issue
Reactive rate coefficients and machine learning predictions for O(3P) + C2(X1Σg+) collisions on an accurate PIP-NN potential energy surface
A full-dimensional potential energy surface (PES) for the 3A″ state of the [CCO] system has been constructed using neural networks (NNs) with permutationally invariant polynomials. This global analyti...
Water intrusion in hydrophobic MOFs with complex topology: A glimpse of the intrusion mechanism of Cu2(tebpz)
Despite water intrusion in microporous materials being extensively investigated, obtaining a detailed overview of the intrusion mechanism in materials with more complex morphology, topology, and physi...
Autobiography of Y. Ron Shen
Inertia effects in the spatial distribution and dynamics of active particles with space-dependent activity
The activity of particles can be modulated by external conditions such as light irradiation. Research on active particles with spatially varying activity has demonstrated that active particles tend to...
Thermo-orientation and anomalous rotational diffusion of cone-shaped particles under a temperature gradient
Thermophoresis, the translational motion of particles in response to temperature gradients, has been well-studied, but the rotational response remains less understood. This work investigates the therm...
Transcorrelated methods applied to second row elements
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interacti...
Transport coefficients from equilibrium molecular dynamics
The determination of transport coefficients through the time-honored Green–Kubo theory of linear response and equilibrium molecular dynamics requires significantly longer simulation times than those o...
Tracking and controlling dissociative ionization of formic acid molecules by femtosecond laser fields
We present an experimental investigation aimed at tracking and controlling the dissociative ionization of formic acid molecules using intense femtosecond laser pulses. The resulting ionic products, fo...
Freezing, melting, and the onset of glassiness in binary mixtures
We clarify the relationship between freezing, melting, and the onset of glassy dynamics in a prototypical glass-forming mixture model. Our starting point is a precise operational definition of the ons...
Non-ideal mixing of lipids: A molecular dynamics perspective
Lipid membranes have complex compositions, and modeling the thermodynamic properties of multi-component lipid systems remains a remote goal. In this work, we attempt to describe the thermodynamics of...
Insights into the impact of small anionic additives on Mg-silicate hydrate nucleation
Magnesium silicate (MS) cement, which uses magnesium silicate hydrate (M-S-H) as its primary binding phase, is a promising low-carbon alternative to Portland cement. However, the slow dissolution of M...
Exact factorization method for bound vibrational states: An analytical tool for accurate approximations
The Exact Factorization (XF) method represents an interesting formulation of the Schrödinger equation where subsystem wavefunctions are exactly coupled. Here, I show that the XF method can be employed...
Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials
Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity often makes it challenging to addr...
Simulating phase inversion processes by coupled map lattice: Toward the theoretical design of food texture and quality in dairy processing from fresh cream to butter via whipped cream
We present a theoretical model and simulation for the formation dynamics of diverse texture patterns that emerge spontaneously or self-organize during phase inversion processes of fresh cream by mecha...
Isolating non-adiabatically enhanced ground state quantum beats through two-dimensional electronic spectroscopy
Resonant vibrational–electronic (vibronic) couplings in donor–acceptor systems may play a crucial role in driving non-adiabatic internal conversion reported in natural photosynthesis, organic photovol...
Ionic association and Wien effect in 2D confined electrolytes
Recent experimental advances in nanofluidics have allowed to explore ion transport across molecular-scale pores, in particular, for iontronic applications. Two-dimensional nanochannels—in which a sing...
Decoherence dynamics in molecular qubits: Exponential, Gaussian and beyond
In this work, we examine how the structure of system–bath interactions can determine commonly encountered temporal decoherence patterns, such as Gaussian and exponential decay, in molecular and other...
Photoelectron–remnant interaction effect on remnant wavefunction in low-kinetic energy electron detachment events
Low-kinetic energy photoelectron detachment experiments have revealed the unexpected dependence of transition intensities on photon energy, which is hypothesized to result from time-dependent coupling...
Erratum: “Modeling of collision-induced excitation and quenching of atomic nitrogen” [J. Chem. Phys. 161, 014104 (2024)]
On the entanglement of chromophore and solvent orbitals
Among various types of chromophore–solvent interactions, the entanglement of chromophore and solvent orbitals, when significant, can cause the chromophore frontier orbitals to spread over to nearby so...
The vibrational wavepackage dynamics and phase modulation via the resonant Rydberg states in molecules
The observation of vibrational coherence has become significant because it reflects the spatial and temporal localization of a nucleus in a specific mode and characterizes energy flow and multiple kin...
The role of functionalization in the translocation of peptides through multilayer graphene nanopores
The rapid translocation speed of peptides through graphene nanopores poses a challenge, hindering the accurate sensing of the biomarkers. Employing the functionalized graphene nanopores is at the fore...
Unveiling nucleosome dynamics: A comparative study using all-atom and coarse-grained simulations enhanced by principal component analysis
The conformational dynamics of the DNA in the nucleosome may play a role in governing gene regulation and accessibility and impact higher-order chromatin structure. This study investigates nucleosome...
Electron-propagator methods versus experimental ionization energies
Select electron-propagator (EP) methods agree as closely with experimental standards for molecular vertical ionization energies as they do with computational data of nearly full-configuration-interact...
An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids
The estimation of electronic couplings between diabatic states is crucial for the comprehension of electron transfer phenomena between molecular systems. Therefore, the development of efficient approx...