The Journal of Chemical Physics
Articles in this Issue
Practical considerations for finite concentration molecular dynamics simulations
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow—Solvation Characterization via Optimized Prob...
Variational estimation of generator invariant subspaces
We present VEGIS (Variational Estimation of Generator Invariant Subspaces), a variational method to approximate invariant subspaces of the infinitesimal generator of reversible diffusion processes. Th...
Unraveling intramolecular charge transfer coordinate by optical polarization dependent coherent vibrational spectroscopy
Coherent vibrational wavepackets (CVWs) observed in femtosecond time-resolved spectroscopy provide direct access to excited-state structural dynamics and have been widely used to investigate ultrafast...
An automated clustering workflow for molecular simulation data
Efficient analysis methods are needed that are able to cope with the huge size of modern molecular simulation datasets. Typical analysis workflows involve dimensionality reduction algorithms that impr...
Master equation reduction using state projection and singular perturbation arguments
The kinetic Monte Carlo (KMC) method is becoming increasingly popular in the research of heterogeneous catalysts, yielding fundamental understanding of, e.g., their activity, selectivity, and rate of...
Coulomb interaction unlocks Majorana-mediated electron teleportation between quantum dots
We investigate quantum transport through a hybrid system consisting of two quantum dots (QDs) coupled via a pair of spatially separated Majorana zero modes (MZMs) with negligible coupling energy. The...
Designing the ground state is not enough: Lessons from the self-assembly of Archimedean shells
Designing particle interactions such that a target structure is the thermodynamic ground state is a central paradigm in self-assembly. However, ensuring that the target is lowest in energy and that ob...
Self-averaging parameter estimation for coarse-grained particle models
We introduce a parameter estimation method that utilizes microscopic data, specifically averages and correlations of selected microscopic observables, to determine the parameters of a stochastic diffe...
Direct-potential fit of the K2 ground state in the entire bound, quasi-bound, and continuum energy range
Based on extensive experimental (spectroscopic) and theoretical (ab initio) information, the semi-empirical adiabatic potential of interatomic interaction has been constructed in analytical form for t...
Glassy dynamics of LiCl · 6H2O solution in nanoporous media
Understanding how nanoconfinement alters the dynamics of glass-forming aqueous electrolytes is essential for clarifying the interplay among ionic hydration, hydrogen-bond structure, and interfacial ef...
Inelastic processes in state-resolved transport theory: Application to oxygen mixtures
The accurate prediction of transport properties in strongly nonequilibrium flows using the State-to-State approach requires reliable state-resolved collision integrals. In the present study, a self-co...
A universal model for predicting the stability of complexes with rare earths and trivalent actinides
Despite significant interest in rare earth and actinide complexes, experimental characterization is challenging due to element scarcity, cost, and safety requirements, while accurate quantum chemical...
ClSO4 in Venus sulfur–chlorine chemistry: Radical localization, vibrational signatures, and near-UV/visible spectrum
Venus photochemistry couples SO2 variability, chlorine activation, sulfuric-acid cloud formation, and the still-unassigned near-UV absorber, yet several sulfur–chlorine intermediates in this network r...
Ion-specific anomalous water diffusion in aqueous electrolytes: A machine-learned many-body force field study with MACE
The dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic CsI solutions, yet su...
Electrohydrodynamic lubrication theory for an immersed cylinder moving near wall
The free motion of charged colloids within ionic solutions and in the vicinity of charged boundaries is a phenomenon that occurs in various natural, biological, and industrial settings. Here, we devel...
Direct ambient synthesis of cerium-sensitized Cs3TbCl6 microcrystals with near-unity photoluminescence quantum yield and robust stability for white lighting
Recently, lead-free zero-dimensional Cs3TbCl6 (CTC) microcrystals have shown great potential for applications in light-emitting diodes. However, two major limitations of CTC are their low absorption c...
Efficient analytic continuation approach to Bethe–Salpeter excitation spectra in selected energy windows
We explore the merits of building the Bethe–Salpeter absorption spectrum in a specific energy range using analytic continuation techniques. Specifically, we calculate iteratively a few ᾱ̄(zk) polariz...
Observation of Penning electron detachment from H− induced by metastable H*/Ng* atoms (Ng = He, Ne, Ar, Kr, Xe)
In Penning detachment, the excess electron of an anion is detached during the anion’s collision with an electronically excited neutral species (A− + N* → A + N + e−). Penning detachment of H− has spec...
Exact exchange in the Levy–Perdew–Sahni density-functional theory
We show that the Fermi–Amaldi functional constitutes the exact exchange contribution within the orbital-free Levy–Perdew–Sahni (LPS) density-functional scheme, which is based on a Schrödinger-like equ...
Coherent modeling of double-folded ring polymers and their underlying random tree structure
Topologically constrained genome-like polymers often double-fold into tree-like configurations, which can be modeled on the level of folded (ring) polymers or on the level of the underlying random tre...
Explicitly correlated Gaussian basis approach to periodic systems
Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians....
Sensitivity analysis of cycle flux response in nonequilibrium dynamics
The decomposition of edge current into cycle fluxes sheds light on understanding the nonequilibrium steady state structure of stochastic graph models, providing important insights into irreversibility...
Quantifying the relationship between electric field enhancement and plasmon-driven electron transfer
Plasmonic materials interact strongly with light to create localized, out-of-equilibrium environments with intense electromagnetic fields known as hotspots. After forming, hotspots dissipate energy in...
<i>In</i> <i>silico</i> biophysical screening of surface ligands for enhanced nanoparticle mucopermeation
The mucus layer, a physiologically relevant hydrogel found in the human gut, respiratory and genital tracts, and on ocular surfaces, forms a formidable physiological barrier with mucin proteins, creat...
Electronic structure and metal–metal bonding in early lanthanide dimers La2, Ce2, and Pr2
Understanding whether 4f electrons participate directly in lanthanide–lanthanide bonding remains a long-standing question in f-element chemistry. Lanthanide dimers provide the simplest molecular platf...