The Journal of Chemical Physics
Articles in this Issue
40 Years of colloidal nanocrystals in JCP
Hydrogen diffusion in the confinement between graphene and Ni(111): Full-dimensional simulation of nuclear quantum effects
The temperature-dependent diffusion of hydrogen on a Ni(111) surface and in the confinement between Ni(111) and an adsorbed graphene sheet [Gr/Ni(111)] is studied by ring polymer molecular dynamics (R...
Chirped-pulse Fourier transform microwave spectrum of the HCl–DCl heterodimer
Hydrohalic acid dimers provide a fundamental opportunity to study hydrogen bond rearrangement dynamics at a high level of detail. The (HCl)2 and (DCl)2 homodimers do not have a pure rotational spectru...
Ion dynamics in hexagonal boron nitride ionogel electrolytes
Ionogel electrolytes incorporating exfoliated hexagonal boron nitride (hBN) nanoplatelets are promising materials for next-generation energy storage systems. However, detailed understanding of their i...
Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection
This work finds that there are eight distinguished symmetry breaking minimum energy conical intersections (MECIs) between the N/V states of ethylene, in which the first four of them are closer to the...
Erratum: “Photoelectron spectrum of isothiocyanic acid, HNCS: Theory and experiment” [J. Chem. Phys. 162, 164310 (2025)]
Hopping mediated transport between finite pools of redox proteins
Transport reactions in biology involve the flow of particles—electrons, ions, or molecules—between reservoirs. We explore how electron transport between finite reservoirs depends on the nature of the...
Unsupervised tracking of local and collective defects dynamics in metals under deformation
Metals owe their unique mechanical properties to how defects emerge and propagate within their crystal structure under stress. However, the mechanisms leading from the early emerging (local) defects t...
Semiclassical transition state theory through the lens of the restricted partition function
The wide adoption of transition state theory in resolving the rates of molecular processes relies on the simplification from reducing the formal and numerical expense of dynamics by a geometric constr...
Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents
The rational design of solar energy catalysts requires a mechanistic understanding of the ultrafast interactions with the solvent environment. We have designed a new Cu(I)–anthraquinone framework (CuE...
The high throughput construction and analysis of bilayers of tetrahedra
A method for generating significant numbers of network configurations is developed appropriate to bilayers of systems such as SiO2, GeO2, and aluminosilicates. The presence of a mirror plane allows th...
Time-resolved nonlinear microspectroscopy with Gaussian beams: Photon echo and spatially encoded coherence
We extend our theoretical framework for time-resolved nonlinear microspectroscopy [M. Cho, J. Chem. Phys. 162, 124201 (2025)] to coherent four-wave-mixing spectroscopy using paraxial Laguerre–Gaussian...
Concentrated aqueous lithium chloride solution dynamics: The role of chemical exchange on anisotropy and vibrational population relaxations
Ultrafast polarization-selective pump–probe experiments, conducted on the OD stretch of dilute HOD, are reported for LiCl/H2O solutions ranging from 1–24 to 1–128 (ion pairs–water molecules), 2.3–0.4 ...
1H-detected measurement of spin relaxation constants in ultrawide solid-state NMR line shapes via progressive saturation of the proton reservoir
Nuclear magnetic resonance relaxation time constants provide valuable insights into the dynamic processes and structure of a system. However, determination of these relaxation parameters is often chal...
Solvation governs cation transference in glyme-based lithium battery electrolytes
The efficacy of electrochemical systems is governed by the cation transference number, which represents the fraction of current carried by the working ion. Energy is wasted when field-induced motion a...
Topological insights into dense frictional suspension rheology: Third-order loops drive discontinuous shear thickening
Dense suspensions exhibit a significant change in viscosity under external deformation, a phenomenon known as shear thickening. Recent studies have identified a stress-induced transition from lubricat...
Erratum: “Quantum corrections to the kinetic energy and the <i>ab initio</i>-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen” [J. Chem. Phys. 162, 124502 (2025)]
Ultrafast dynamics of transient exciton state in methylammonium lead iodide perovskite at room temperature
Metal-halide perovskites are promising materials for photovoltaics and other optoelectronic applications. Understanding their photophysical properties, especially the energy landscape and dynamics of...
Top–down optimization of aqueous electrolyte force fields to model chemical potentials and solubilities
Electrolyte solutions are vital to the development of technologies such as batteries and carbon sequestration methods. Accurate but efficient simulation models are crucial in guiding the development o...
Low-frequency Raman spectra of amyloid fibrils
We report on how low-frequency Raman measurements can be used as a facile tool to investigate the supramolecular structure of amyloid fibrils. We investigate the low-frequency Raman spectra (&lt;5...
Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model
An efficient implementation of the variational cluster perturbation excitation energy series through fifth order is described. The series has the coupled cluster singles excitation energies as zeroth...
Cascade at local yield strain for silica and metallic glass
We report observations of unusual first plastic events in silica and metallic glasses in the shear startup regime at applied strain two orders of magnitude smaller than yield strain. The (non-affine)...
Microwave-free nuclear spin hyperpolarization through photo-CIDNP in static and rotating solids
This study advances the theoretical foundation of photo-chemically induced dynamic nuclear polarization (photo-CIDNP)—a powerful mechanism for enhancing nuclear spin sensitivity without microwave irra...
Energy dissipation in ensembles of catalytic Janus particles
The conversion of chemical energy into mechanical energy, which drives the motion of active particles, inherently involves energy dissipation. Dissipation plays a crucial role in transport efficiency,...
Fundamental bounds on many-body spin cluster intensities
Multiple-quantum coherence (MQC) spectroscopy is a powerful technique for probing spin clusters, offering insights into diverse materials and quantum many-body systems. However, prior experiments have...