The Journal of Chemical Physics
Articles in this Issue
Homotopy continuation method for solving Dyson equation fully self-consistently: Theory and application to NdNiO2
The solution of the Dyson equation for the small-gap systems can be plagued by large non-converging iterations. In addition to the convergence issues, due to a high non-linearity, the Dyson equation m...
Perspective: An outlook on fluorescence tracking
Tracking single fluorescent molecules has provided new insights into dynamic molecular processes at the single-molecule level. This Perspective traces the evolution of single-molecule tracking, highli...
Emergence of long-range non-equilibrium correlations in free liquid diffusion
It is experimentally well-established that non-equilibrium long-range correlations of concentration fluctuations appear in free diffusion of a solute in a solvent, but it remains unknown how such corr...
Development of a setup for interferometric two-dimensional heterodyne-detected vibrational sum-frequency generation (2D HD-VSFG) measurements to study liquid interfaces with sub-100 fs time resolution
We constructed an apparatus for interferometric 2D heterodyne-detected vibrational sum-frequency generation (2D HD-VSFG) spectroscopy, which is applicable to the study of ultrafast dynamics at liquid...
Quantum dynamics of H2 dissociation on Pd1/Ag(111) and Cu1/Ag(111): Reactivity enhancement with conserved dynamics
The dissociative dynamics of H2 on Pd1/Ag(111) and Cu1/Ag(111) single-atom alloy (SAA) surfaces were systematically investigated via full-dimensional quantum dynamical calculations. Two high-fidelity...
Thermal stability of thionyl chloride and the sulfinyl chloride radical determined by Cl–S bond energy
Thionyl chloride (Cl2SO) is widely used as a chlorinating reagent in both industrial and scientific applications due to its ability to provide two chlorine atoms. However, relevant studies on the role...
Comment on “On the Fresnel factor correction of sum-frequency generation spectra of interfacial water” [J. Chem. Phys. 158, 044701 (2023)]
The origin of the Stokes–Einstein relation in simple dense liquids
We investigate the origin of the universal relation between structural relaxation and diffusion in simple dense liquids, known as the Stokes–Einstein (SE) relation. The fact that this relation, origin...
Large deviations of ionic currents in dilute electrolytes
We evaluate the exponentially rare fluctuations of the ionic current for a dilute electrolyte by means of macroscopic fluctuation theory. We consider the fluctuating hydrodynamics of a fluid electroly...
The Hitchhiker’s guide to differential dynamic microscopy
Over nearly two decades, differential dynamic microscopy (DDM) has become a standard technique for extracting dynamic correlation functions from time-lapse microscopy data, with applications spanning...
Accelerating phase diagram construction through activity coefficient prediction
Obtaining phase diagrams from molecular simulations remains computationally demanding due to the need for extensive sampling of coexistence conditions and large system sizes. This study demonstrates a...
Optimizing the mechanism for modulating THz phases by reversibly switching layers of liquid crystals between two in-plane and one out-of-plane states
We previously proposed electrode structures to reversibly switch liquid crystals (LCs), which respond reasonably rapidly, between three orthogonal orientational states. Here, to leverage the excellent...
Machine learning potential-accelerated multiscale dynamical simulations of nanodiamond structural reconstruction
Atomistic understanding of structural transformations in nanodiamonds (NDs) is vital for manipulating their physicochemical properties, yet remains limited due to the inherent trade-off between simula...
Response to “Comment on ‘On the Fresnel factor correction of sum-frequency generation spectra of interfacial water’” [J. Chem. Phys. 163, 044701 (2025)]
The glass transition and the dynamics of water within pectin and metal–organic framework nanochannels
The glass transition temperature (Tg) of water confined in nanoscale environments critically influences its dynamics and structure, thereby impacting the design of sustainable materials. Determining T...
Machine learning prediction and experimental exploration of liquid-state density and viscosity for rare earth alloys
The liquid-state density and viscosity of multicomponent alloys are essential thermophysical properties for computational materials science. Nevertheless, such physicochemical parameters in the high-t...
Self-consistent equations for nonempirical tight-binding theory
A new reference state for density functional theory (DFT), termed the independent atom ansatz, is introduced in this work. This ansatz allows for the formally exact representation of electron density...
Pathway-specific nonlinear vibrational action spectroscopy with mixed frequency-time domain pulse shaping
Nonlinear spectroscopies utilizing ultrafast, broadband laser pulses are now widely used techniques for the study of molecular structures, interactions, and dynamics with ever increasing molecular spe...
Application of pulsed heating in time-resolved EPR spectroscopy for longitudinal relaxation measurements
Transient or time-resolved electron paramagnetic resonance spectroscopy (TR EPR) is a powerful method for studying various photogenerated paramagnetic species. The use of low-energy quanta, such as te...
Solvent-mediated mechanism and kinetics of glucose mutarotation from enhanced sampling simulations
Understanding how solvent molecules participate in chemical reaction mechanisms remains a central challenge in molecular simulations. Here, we investigate the mechanism and kinetics of glucose mutarot...
Polarity-dependent dual-mode AlN-embedded RRAM with improved stochastic switching and synaptic modulation for neuromorphic computing
We present a Pt/Al/TaOx/AlN/Al2O3/Pt resistive random-access memory device that enables polarity-dependent, dual-mode switching within a single cell, exhibiting abrupt digital and gradual analog condu...
Revealing multiple sources of a uranyl Raman fingerprint peak in nitric acid solution through first-principles calculations
Separation of uranium in nitric acid solution is a key issue in the solvent extraction of spent fuel. However, the structures of uranyl complexes in aqueous conditions containing nitric acid remain un...
Minimal implicit-solvent coarse-grained simulation of Pluronic block copolymers with ionic liquids
Pluronic block copolymers, composed of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) in a triblock structure (PEO–PPO–PEO), are well known for their amphiphilic character and ability to s...
Density dependent embedding potentials for piecewise exact densities
In Frozen Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)], the total N-electron density is represented as a sum of two components ρ1 and ρ2, where ρ1 is obtained fro...
All you need is water: Converging ligand binding simulations with hydration collective variables
Selecting appropriate collective variables (CVs) is a crucial bottleneck in enhanced sampling molecular dynamics simulations. Although progress has been made with data-driven and intuition-based appro...