The Journal of Chemical Physics
Articles in this Issue
Ternary recombination of excited Ar+(2P1/2) ions. II. Internal states of nascent Ar2+ and a novel view on the elementary recombination processes
Electronic states and internal energies of stabilized Ar2+ ions resulting from ternary collisions of Ar+(P1/22) with argon atoms are analyzed at close to thermal conditions (E/N = 1 Td). For the forme...
Are nonequilibrium effects relevant for chiral molecule discrimination?
Sensing and discriminating between enantiomers of chiral molecules remains a significant challenge in the design of sensor platforms. In the case of chemoresistive sensors—where detection relies on ch...
Synthesis, crystal structure, and physical properties of ThRuSn with a distorted kagome structure
We report the synthesis and comprehensive analysis of a new ternary compound, ThRuSn, featuring a distorted kagome structure composed of Th atoms. The compound crystallizes in a ZrNiAl-type structure...
Equation of state of a small system with surface degrees of freedom
We considered a model of a small system with internal particles and surface degrees of freedom. All the main statistical distributions were obtained explicitly on a pre-thermodynamic limit basis. The...
Magnetic interactions between nanoscale domains in liquids
Although external magnetic fields (eMFs) may influence effective interactions between nanoscale particles in liquids, their effects remain poorly understood. In this work, we introduce a simplified mo...
Crystal structures of protic ionic liquids
Protic ionic liquids (PILs) are a class of ionic liquids that have an available proton for hydrogen bonding, offering unique physicochemical properties with applications in various fields, such as cat...
Predicting heteropolymer phase separation using two-chain contact maps
Phase separation in polymer solutions often correlates with single-chain and two-chain properties, such as the single-chain radius of gyration, Rg, and the pairwise second virial coefficient, B22. How...
Application of parametric equations of motion to study uracil anion
When an electron attaches to nucleobases, it forms metastable anion states known as resonances. These occur when the electron occupies the unoccupied π⋆ and σ⋆ orbitals of the base. This article focus...
Detecting ion pairing in sodium fluoride solutions with dielectric spectroscopy
The dielectric response of an ionic solution includes ionic diffusion, solvent molecule reorientation, and the intermolecular interactions between solvent, cations, and anions. While ionic diffusion a...
Quantum many-body linear algebra, Hamiltonian moments, and a coupled-cluster inspired framework
We propose a general strategy to develop quantum many-body approximations of primitives in linear algebra algorithms. As a practical example, we introduce a coupled-cluster inspired framework to produ...
The dynamics of hydrogen/proton emission in three-body fragmentation of C4H4S3+ induced by electron-impact
The three-body fragmentation dynamics of thiophene trications C4H4S3+ induced by 200 eV electron-impact are investigated. All fragment ions are detected in coincidence, and their momentum vectors are...
Semiclassical electron and molecular dynamics simulation of laser-induced melting of silicon
Semiclassical electron force field (eFF) model extended by introducing laser electric field has been examined by applying to laser-induced melting of silicon on picosecond time scale. The simulation i...
AutoSIM: Redesigning and automating umbrella sampling for biomolecular conformational transitions
Umbrella sampling (US) is a widely used biased simulation technique to generate projections of free energy surfaces (FES) of chemical and biomolecular processes along a reaction coordinate (RC). US re...
Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths
Path integral methods, such as the quasi-adiabatic propagator path integral (QUAPI), are widely used in general-purpose and highly accurate numerical benchmark simulations of open quantum systems, par...
Magnetic properties and spin–spin interaction in nitrogen-doped fullerene nanostructures
Fullerenes encapsulating nitrogen atoms, also called endohedral fullerenes, are spin active. The magnetic moment is localized on the nitrogen atom, but the spin dynamics is shown to be governed by the...
Supercooling behaviors of normal alkanes in the homologous series C6H14 to C11H24 under Titan conditions
The supercooling behaviors of n-alkanes during the solid–liquid phase transition offer a promising explanation to the phenomenon of energy conversion and transfer across seasons and regions observed o...
Extension of a hydrate model for structure H applied to multiparameter equations of state
This work introduces an extension of an existing thermodynamic model for gas hydrates based on the van der Waals and Platteeuw (vdWP) approach for structure H (sH) hydrates. A model for the hydrate vo...
Transport properties of nanoconfined fluids: A review
The diffusion coefficient, viscosity, and thermal conductivity of fluids serve as the primary metrics for characterizing mass, momentum, and heat transfer. However, these transport properties exhibit...
Electron–vibrational resonance and optical lineshapes: Complex time-dependent Redfield theory vs vibronic picture
We study the validity of the complex time-dependent Redfield (ctR) theory in describing optical lineshapes near electron–vibrational resonance, when a mixing of the electronic states is promoted by a...
A practical quasi-classical trajectory method to avoid zero-point energy leakage in dissociative chemisorption of polyatomic molecules on surfaces
An accurate prediction of dissociative sticking probabilities (S0) of polyatomic molecules on surfaces has long been a challenging task, because a fully coupled quantum mechanical treatment of numerou...
Toward an accurate equation of state for hard polyhedron fluids
An alternative to corrected high-order virial expansions to derive an accurate equation of state for fluids made up of bodies of extreme nonsphericity is proposed. Instead of empirically corrected vir...
Chiral vibrational modes in small molecules
The development of quantitative methods for characterizing molecular chirality can provide an important tool for studying chirality-induced phenomena in molecular systems. Significant progress has bee...
Ions at electrochemical interfaces: From explicit to implicit molecular solvent descriptions
We investigate the interplay between electronic screening inside a metal and screening by a polar molecular solvent, focusing on their impact on the charge induced by an ion and the solvent structure...
Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries
We present a novel application of the Transition Matrix Monte Carlo (TMMC) algorithm to compute the relative free energies of polymers in explicit solvents as a function of a selected order parameter....
Chemical interactions in active droplets
Active droplets serve as simple artificial model systems to elucidate the chemical and hydrodynamics-driven interactions between biological organisms. We investigate the pairwise interactions between...