The Journal of Chemical Physics
Articles in this Issue
Impact of currents on non-equilibrium coexistence in chemically driven mixtures
Virtually every biological function emerges through the organization of molecules in time and space. Consequently, a major challenge in statistical physics is to uncover the universal principles gover...
Linear active polymers in porous media: The type of activity matters
Active polymers represent a distinct class of non-equilibrium systems whose structure and movement are strongly influenced by the nature of activity and environmental complexity. In this work, we pres...
TorchFF: A high-performance GPU-accelerated differentiable force field library
Molecular dynamics (MD) and the development of next-generation force fields increasingly rely on automatic differentiation for efficient simulated property prediction and parameter optimization. Howev...
Self-phoretic oscillatory motion in a one-dimensional channel
We study a simple model for a particle that is active due to repulsive self-phoresis and that has been proposed to model symmetric camphor grains. The particle generates a concentration field through...
Limits of the non-linear generalized Langevin equation: Cross-correlations, irreversibility, and desynchronization
The generalized Langevin equation (GLE) is widely used to model complex soft-matter systems, including biomolecular dynamics, by incorporating memory effects and colored noise into coarse-grained desc...
Coherent dynamics of the spin-boson model in the ultra-strong coupling regime
Quantum mechanics describes the unitary time evolution of closed systems. In practice, every quantum system interacts with the environment, leading to an irreversible loss of coherence. The spin-boson...
Assessing melting points from machine learning interatomic potentials using PBE and PBEsol exchange–correlation functionals
Accurate prediction of a material’s melting temperature is critical for materials design and high-temperature applications. In this work, we investigate melting behavior across a deliberately selected...
Thermodynamics of quantum oscillators
In this work, we present a compact analytical approximation for the quantum partition function of systems composed of quantum oscillators. The proposed formula is general and applicable to an arbitrar...
Interaction balance theory
The classification of electrolytes and prediction of their properties is a fundamental challenge in electrolyte thermodynamics. Understanding the balance of ionic interactions is key to accurately des...
Topology-directed optimization of block copolymer architecture for self-assembly into spherical vesicles using machine learning
Amphiphilic block copolymers are a promising class of macromolecules used for creating new functional containers for delivering active agents into the cells. The diversity of these macromolecules' arc...
Large-scale molecular-dynamics simulations on heterogeneous state during decompression-induced transformation of short-range order in silica glass
Large-scale molecular-dynamics simulations with machine-learning interatomic potentials have shown that a nanometer-scale heterogeneous intermediate state emerges during the structural transformation...
Prediction challenge: Cyclobutanone photochemistry
Attosecond charge migration in glycine and N-methylacetamide following sudden ionization: A TD-DMRG study
Attosecond charge migration following sudden ionization probes ionic-state coherence and multielectronic correlation and, therefore, requires multireference real-time methods able to treat large activ...
Identification of the glass transition temperature <i>T</i> <i>g</i> via selective dynamical slowing in bulk polymer melts using unsupervised machine learning
Determining the glass transition temperature Tg in materials science in general and for amorphous polymer systems in particular is a delicate matter due to the uncertainty in the definition of Tg and...
Minimizing propagated density errors of atomic core-electron for simultaneously accurate bandgaps and lattice constants in closed-shell copper semiconductors
Density functional theory struggles to accurately determine the electron density of atoms, whose error is inevitably encoded into the pseudopotential and propagated into solid-state calculations. Howe...
<i>paces</i> : Parallelized application of co-evolving subspaces. A method for computing quantum dynamics on GPUs
An efficient method of solving the time-dependent Schrödinger equation for pure states is described: At each time step, a restricted subspace of the total Hilbert space is systematically and naturally...
Interparticle interactions in nonlocal media: Attraction and repulsion from charge-polarization coupling
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate...
Reweighting estimators for density response in path integral Monte Carlo: Applications to linear, nonlinear, and cross-species density response
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed multi-component system are used to estimate the proper...
Monte Carlo simulations of NMR high-field <i>T</i> 2 relaxation induced by superparamagnetic iron oxide nanoparticles coated with a layer with slowed water diffusion
In nuclear magnetic resonance imaging, superparamagnetic iron oxide nanoparticles (SPIONs) are an alternative contrast agent to gadolinium, as they can be used as negative contrast agents. They are us...
Cooperative stability, many-body expansion, and σ-aromaticity of (LiH) <i>n</i> clusters ( <i>n</i> = 1–6): A CCSD(T) study at the complete basis set limit
We investigated the energetics and bonding of lithium hydride clusters (LiH)n (n = 1–6) using a composite ab initio scheme inspired by W2 theory to achieve sub-kcal/mol accuracy. This approach combine...
Simulating hydrodynamic interactions in colloidal suspensions using multiparticle collision dynamics with rigid-body constraints
We develop a method for simulating colloidal suspensions using multiparticle collision dynamics (MPCD) with a discrete particle model represented as a rigid body. The key steps for incorporating the r...
Calcium complexation in aqueous solution: An x-ray and <i>ab initio</i> approach
Understanding the aqueous chemistry of cations in solution is central to modeling ion transport, complexation, and reactivity. Calcium, for example, plays a critical role in biological and environment...
Functional machine learning modeling of electronic bandgap
We present a systematic study of how functional classification of electronic bandgaps improves subsequent machine learning modelings in a group of more than ten thousand semiconductors and insulators....
Ethaline deep eutectic solvent under nanoconfinement: Unveiling structural and dynamical changes
Hybrid nanomaterials incorporating deep eutectic solvents (DESs) in porous hosts or at solid interfaces are gaining increasing attention for their potential interest across a wide range of application...
Benchmarking mixed quantum–classical molecular dynamics for electronic strong coupling
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects a...