The Journal of Chemical Physics
Articles in this Issue
Tutorial on computing nonadiabatic proton-coupled electron transfer rate constants
Proton-coupled electron transfer (PCET) is pervasive throughout chemistry, biology, and physics. Over the last few decades, we have developed a general theoretical formulation for PCET that includes t...
Understanding the shape of chemistry data—Applications with persistent homology
Chemical data often have complex and nonlinear patterns in how data points relate to one another. Concurrently, there are many situations where chemical data are of high dimensionality (e.g., the 3N-d...
Propargyl (∙C3H3) and butadienyl (∙<i>i</i>-C4H5) radical–radical reactions well-skipping to vinylcyclopentadienyl radical and toluene: A theoretical and kinetic modeling study
Propargyl radical (•C3H3) and butadienyl radical (•i-C4H5) are two crucial intermediates in combustion and astrochemistry, particularly in the formation of C7H8 aromatics such as toluene. However, the...
Superatomic 1S orbital-mediated ethylene activation on Ag<i>n</i>− clusters
Single-cluster catalysts (SCCs) leverage superatomic properties via well-defined geometric/electronic configurations to enable novel reactions. The development of SCCs has facilitated atomic-level ins...
Hexagonal ice density dependence on interatomic distance changes due to nuclear quantum effects
Hexagonal ice (Ih), the most common structure of ice, displays a variety of fascinating properties. Despite major efforts, a theoretical description of all its properties is still lacking. In particul...
Ion association and hydrogen bonding in potassium dihydrogen phosphate solutions: Insights from molecular dynamics simulations
Potassium dihydrogen phosphate (KDP) is a critical material in non-linear optics, with significant applications in electro-optical and laser technologies. Despite its importance, the solution properti...
Interfacial degradation of PEO-based polymer electrolytes on the NMC cathode and CEI components prediction
All-solid-state Li-metal batteries using solid polymer electrolytes (SPEs) in combination with high-voltage cathodes such as lithium nickel manganese cobalt oxide (NMC) promise enhanced battery safety...
Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes
Spectroscopic techniques based on core-level excitations offer powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately calculating spectral fea...
Poly-liquid behaviors of self-associating fluids and mesoscopic aggregation in liquid solutions
In conflict with standard notions of thermodynamics, mesoscopically sized inclusions (“clusters”) of a solute-rich liquid have been observed in equilibrated solutions of proteins and other molecules....
A fast and streamlined method for the measurement of absolute photodetachment and photodissociation cross sections
The absolute photodetachment cross section characterizes the photostability of atomic and molecular anions against photodestruction by neutralization. The measurement of this quantity has been reporte...
Spin-adapted spin-flip-down time-dependent density functional theory
Molecular systems with orbital (near-)degeneracy at the Fermi level tend to adopt a high-spin ground state. In these systems, one often finds low-lying electronic excitations with a lower total spin t...
A generalized method for refining and selecting random crystal structures using graph theory
Random generation of crystal structures is a key to the success of predicting unknown crystals. In this work, we introduce a general method for refining and selecting random structures that relies on...
A refined atomistic model of functionalized self-assembled monolayers on gold: Assessment of force field parameters
Self-assembled monolayers (SAMs) of alkanethiols on gold surfaces are important for various technological applications, such as electroanalytical sensors, organic electronic devices, and catalysts. Ho...
An excitation matched local correlation approach to excited state specific perturbation theory
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and ex...
Memory-induced slow relaxation in the generalized Langevin equation
We investigate the relaxation dynamics of the generalized Langevin equation (GLE) with an exponential memory kernel. Our analysis reveals that the relaxation time to equilibrium scales inversely with...
Driven probe particle dynamics in a bubble and pattern forming system
We numerically examine the dynamics of a probe particle driven at a constant force through an assembly of particles with competing long-range repulsion and short-range attraction that forms a bubble o...
Globally accurate neural network potential energy surface and state-to-state quantum dynamics calculations on Ne(2S) + H2+/D2+ → NeH+/NeD+ + H/D reactions
The proton transfer reactions of the Ne atom with the H2+ molecular ion and its isotope variants have attracted considerable attention due to their importance in plasma physics and the fundamental stu...
Local nonequilibrium thermodynamics of polymer collapse dynamics
Nonequilibrium thermodynamics plays a crucial role in understanding a wide range of physical and chemical processes. While significant advances have been made through frameworks, such as the fluctuati...
Uniaxial order parameters associated with surface SFG spectra. I. Distributions with cylindrical symmetry
Order parameters provide a useful qualitative and quantitative description of the distribution of molecules in ordered materials as they are independent of the shape of the orientation distribution. F...
Predicting the shapes of Au55 and Au147: Force fields vs density-functional theory
Gold nanocrystals have been widely used in sensing and medicine, where nanocrystal shape can profoundly influence properties. To describe and predict the structure and properties of Au nanomaterials,...
Exact lattice summations for Lennard-Jones potentials coupled to a three-body Axilrod–Teller–Muto term applied to cuboidal phase transitions
Three-body interactions have long been conjectured to play a crucial role in the stability of matter. However, rigorous studies have been scarce due to the computational challenge of evaluating small...
A quantitative theory and atomistic simulation study on the soft-sphere crystal-melt interfacial properties. II. Interfacial free energies
This study proposes a new method for predicting the crystal-melt interfacial free energy (γ) using the Ginzburg–Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave...
Vibrational asymmetry across heptad positions in coiled-coil IR spectra: A simulation study of isotope-labeled amide I modes
Isotope-edited infrared (IR) spectroscopy is a powerful tool for probing site-specific structures and dynamics within proteins. However, the interpretation is often complicated by spectral congestion...
Memory function for protein diffusion
Standard algorithms to calculate the diffusion constant from computer simulations are based on either the mean-squared displacement or the velocity autocorrelation function of the tagged particle. The...
A multiset matrix product state approach to hierarchical equations of motion and its application to vibrational relaxation on metal surfaces
We develop a multiset matrix product state (MPS) approach based on the time-dependent variational principle to solve the hierarchical equations of motion (HEOM) for the fermionic bath and apply it to...