The Journal of Chemical Physics
Articles in this Issue
Collision-induced fragmentation of the EMI-BF4 propellant in electrospray thrusters: <i>Ab initio</i> molecular dynamics simulations
Fragmentation of ionic liquid propellants is a major obstacle to achieving the designed performance for electrospray thrusters. This paper investigates the basic electronic properties and fragmentatio...
Steady-state quantum coherence in driven open quantum system: An optimal transformation analysis
Understanding quantum coherence and proposing protection mechanisms has become one of the fundamental challenges in quantum physics research. We investigate a generic driven open quantum system, i.e.,...
Transport Hamiltonians for helical spintronics: Derivation from symmetries
Symmetry alone imposes a sharp constraint on spin-dependent transport in helical structures: for an ideal double helix with equivalent strands, tunneling between strands is necessarily spin-flipping,...
On the vibrational excitation of shock-heated air. II. CO as a tracer and its oxidation
This is the second part of a series of papers aiming to investigate the vibrational excitation behavior of shock-heated high-temperature air by using CO as a tracer. In this study, the absorbance feat...
Knowledge distillation of noisy force labels for improved coarse-grained force fields
Molecular dynamics simulations are an integral tool for studying the atomistic behavior of materials under diverse conditions. However, they can be computationally demanding in wall-clock time, especi...
Theoretical modeling of electrochemical carbon mineralization
Global warming, driven by the accumulation of greenhouse gases such as carbon dioxide (CO2), has spurred significant interest in carbon sequestration strategies to mitigate its impact. One promising a...
Water at low frequencies: Vibrational decomposition reveals spectral fingerprints of surface charge and dynamic surfaces
The low-frequency vibrational dynamics of water (i.e., 0−1000cm−1) encodes rich details about its local environment, hydrogen bonding, and collective motion that are essential to water’s various uniqu...
Quasi-equilibrium translocation of short polymers through thin nanopores: Implications from forward flux sampling simulations
We present a comprehensive computational study of unbiased translocation of uncharged, coarse-grained polymers of short and intermediate length through thin nanopores. Simulations combine Langevin dyn...
Surface phase transitions of polymer solutions: A mean-field study
Polymer solutions adjacent to solid substrates play a fundamental role in a wide range of polymeric systems, such as colloidal suspensions and biomolecular condensates, yet the understanding of the su...
Photoluminescence line shapes of nanocrystals: Contributions from first- and second-order vibronic couplings
We present a microscopic, parameter-free approach for computing the photoluminescence spectra of a single semiconductor nanocrystal. The method derives exciton–phonon coupling directly from the semi-e...
Self-induced dimensional reduction and scaling transition of mRNA in polysomes: A multiscale simulation study
The spatial architecture and mechanical rigidity of polysomes are crucial determinants of translational efficiency and mRNA stability. In this study, we investigate the conformational statistics of an...
Assessing orbital optimization in variational and diffusion Monte Carlo
In this work, we investigate whether the use of orbital optimization in variational Monte Carlo is able to systematically improve diffusion Monte Carlo results on correlated magnetic systems, using Cr...
Realistic transition paths for large biomolecular systems: A Langevin bridge approach
We introduce a computational framework for generating realistic transition paths between distinct conformations of large biomolecular systems. The method is built on a stochastic integro-differential...
Porous ices with ultralow-density assembled from water polyhedral cages and ice nanotubes
Porous ice represents an emerging class of crystalline ice phases characterized by extensive nano-cavities and/or nano-channels within their hydrogen-bonded water frameworks. The prediction of ultralo...
A Bayesian desmearing algorithm for Bonse–Hart USANS with anisotropic scattering
Ultra-small-angle neutron scattering (USANS) using Bonse–Hart optics provides micrometer-scale structural insights but suffers from severe slit-geometry smearing. While well-established for isotropic...
Two-photon photodetachment spectroscopy of cold C6− probing three excited 2Π <i>g</i> states
We report on an experimental investigation of the photoabsorption of cold (∼30 K) C6− anions in the range 420–650 nm by laser two-photon photodetachment on a stored beam of anions in a merged beams in...
Quantitative phase field modeling of planar ice growth in sucrose solutions
We extend existing phase-field simulation methods to develop an accurate method for simulating ice growth in aqueous solutions. This method is then applied to model ice growth in sucrose–water solutio...
1H spin–lattice relaxation enhancement caused by magnetic core–shell nanoparticles—Testing theoretical models
Theoretical models of paramagnetic relaxation enhancement effects have been tested for 1H spin–lattice relaxation in water solutions of core–shell nanoparticles composed of NaDyF4 (core) and NaGdF4 (s...
O–O hemi-bonding in cationic water clusters: Benchmarks from DFT, PNO-LCCSD(T), and FN-DMC
Water cluster cations serve as prototypical models for ionized aqueous environments and provide an ideal platform for examining the stability of O–O hemi-bonded motifs. Despite extensive studies, the...
Maximizing efficiency of dataset compression for machine learning potentials with information theory
Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity...
Expansion of time-convolutionless non-Markovian quantum master equations: A case study using the Fano–Anderson model
We explore the performance of the time-convolutionless (TCL) projection operator technique using the Fano–Anderson model as a test case. Comparing the exact TCL master equation with an expansion in po...
Narrow acoustic impedance matching layer accelerates long-range coupling of local modulus between glassy and rubbery polymer domains
We test and demonstrate that the fundamental origin for long-range ∼200 nm local property gradients between glassy and rubbery polymer domains is an acoustic impedance matching framework of boson peak...
Pressure induced structural transition and optoelectronic modification in inorganic metavanadate phosphor
AVO3 metavanadates (A: alkali metal) have been reported as promising inorganic white-light-emitting phosphors due to their self-activated broadband luminescence caused by the charge transfer transitio...
Quantum trajectories and reduced dynamics in time-correlated environments
The stochastic Schrödinger equation (SSE) provides a trajectory-level route to simulate the dynamics of open quantum systems with applications ranging from molecular processes to quantum technologies....
Modeling the bio–nano interactions of polypropylene nanoparticles
The environmental degradation of industrial and consumer plastics leads to the widespread presence of plastic micro- and nanoparticles in marine and terrestrial environments. Yet, their impacts on env...