The Journal of Chemical Physics
Articles in this Issue
Hydration of tryptophan probed by triplet lifetime isotope effect
Water plays an essential role in the structures, dynamics, and functions of proteins. The experimental determination of the presence of water in proteins remains a challenge. Tryptophan and its deriva...
Single-image inference of clathrin-mediated endocytosis dynamics via deep learning
Clathrin-mediated endocytosis (CME) is a vital cellular process that exhibits spatial and temporal heterogeneity in its dynamics, traditionally studied through labor-intensive time-lapse microscopy an...
On decoherence in surface hopping: The nonadiabaticity threshold
This study presents a strategy to efficiently and safely account for decoherence in the fewest switches surface hopping method. Standard decoherence corrections often lead to overly strong coherence s...
Reweighting estimator for <i>ab initio</i> path integral Monte Carlo simulations of fictitious identical particles
The fermion sign problem constitutes one of the most fundamental obstacles in quantum many-body theory. Recently, it has been suggested to circumvent the sign problem by carrying out path integral sim...
Viscosity, breakdown of Stokes–Einstein relation, and dynamical heterogeneity in supercooled liquid Ge2Sb2Te5 from simulations with a neural network potential
Phase change materials are exploited in non-volatile electronic memories and photonic devices that rely on a fast and reversible transformation between the amorphous and crystalline phases upon heatin...
Hybrid exchange–correlation potential built on the piecewise linearity conditions of both energy and electron density
The piecewise linearity condition is a fundamental concept in density functional theory (DFT) and provides powerful conditions for developing accurate approximations. The piecewise linearity condition...
Vapor–liquid equilibrium of water with the machine-learned ML-BOP model
Over the past few decades, many classical force-fields have been developed to model water. However, capturing the properties of water across its solid, liquid, and vapor phases remains a challenge. Th...
Unveiling anisotropic and nonlinear electronic stopping in diamond under hydrogen irradiation: A real-time TDDFT study
Diamond’s exceptional radiation tolerance makes it ideal for aerospace electronics, yet the atomistic mechanisms governing its electronic stopping power (Se) remain elusive. Using real-time time-depen...
Efficient quantum state preparation through seniority driven operator selection
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wavefunctions for strongly correlated systems remains a profound theor...
Numerical calculation of intrinsic viscosity of star and ring polymers using a modified Zimm model
In this study, the effect of structures of different polymers, i.e., ring and symmetrical star (with 3-6 arms), in a dilute solution (theta solvent) on their viscoelastic properties was theoretically...
Transferability and interpretability of vibrational normalizing-flow coordinates
The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normali...
Evaluation of sulfur and selenium substituents to induce the heavy atom effect in metal-free porphyrins
The effects of the incorporation of oxygen, sulfur, selenium, and tellurium into the porphyrin core over nitrogen have been explored using density functional theory (DFT) and its time-dependent and qu...
Coherent state field theory: A tool for inhomogeneous polymer dynamics and rheology
A non-equilibrium framework is introduced for recasting microscopic kinetic models of polymer dynamics into a compact field-theoretic form. Specifically, we adapt the Doi–Peliti formalism, which trans...
Space-filling discrete helices
Proteins are linear chain molecules that play a central role in life and health. Protein native state folds are modular assemblies of space-filling building blocks of α-helices, β-sheets, and tight tu...
Connected nanoconfinement effects on glass transition temperature, fragility, and dye translational diffusivity in polystyrene thin films depend on molecular weight
Nanoconfined polymer films often display significantly different glass transition temperature (Tg) values, fragilities, and small-molecule diffusivities compared to their bulk counterparts. Here, we p...
Quantum paraelectricity in the H-bonded ferroelectrics KH2PO4 and KD2PO4 under pressure
By means of path integral Monte Carlo simulations based on a coarse-grained model parameterized by first-principles calculations, we reproduce the large isotope effect observed in H-bonded KH2PO4 (KDP...
Quasi-classical trajectory study of the CN− + CH3I reaction on a high-dimensional neural network PES
The gas-phase dynamics of bimolecular nucleophilic substitution (SN2) reactions have been extensively studied by both experimental and theoretical groups due to their broad applicability and the emerg...
Exchange-driven self-diffusion of nanoscale crystalline parahydrogen clusters on graphite
Computer simulations yield evidence of superfluid behavior of nanoscale size clusters of parahydrogen adsorbed on a graphite substrate at low temperature (T ≲ 0.25 K). Clusters with a number of molecu...