The Journal of Chemical Physics
Articles in this Issue
Effects of skewing collision cells on transport properties in multiparticle collision dynamics simulations
Multiparticle collision dynamics (MPCD) is a mesoscale simulation technique that uses a simplified solvent to model hydrodynamic interactions. Rather than interacting through pairwise forces, MPCD sol...
Unveiling the entropic role of hydration water in SOD1 partitioning within FUS condensate
Biological processes such as the sequestration of superoxide dismutase 1 (SOD1) into biomolecular condensates, including fused in sarcoma and stress granules, are vital for understanding disease mecha...
Liquid–vapor coexistence of platinum from <i>ab initio</i> simulations
Platinum is a standard material for high pressure experiments, yet estimates of the liquid–vapor critical temperature and density span nearly 7000 K and 2 g/cm3. Here, we present the results of the fi...
Cross-linking driven collapse dynamics of polyelectrolyte single-chain in good solvents
Electrostatics-mediated intramolecular cross-linking is proven effective for large-scale synthesis of single-chain nanoparticles (SCNPs) from polyelectrolyte chains in concentrated solutions. However,...
Detection of hexagonal fluid crystalline phase in polymer suspensions as suggested by de Gennes via anomalous small-angle x-ray scattering. I. Theory and results from semi-dilute concentration of 25 mM polyacrylate suspensions
Element specific scattering techniques known as anomalous small-angle x-ray scattering have been employed in the analysis of the thallium counterion distribution in aqueous salt-free polyacrylate solu...
Toward accurate mixed quantum classical simulations of vibrational polaritonic chemistry
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models have been developed...
Shadow excited state molecular dynamics with the ΔSCF method
We present an extension of the shadow extended Lagrangian Born–Oppenheimer molecular dynamics method to excited state molecular dynamics (ESMD) in the context of ΔSCF Kohn–Sham density functional theo...
Prefetch parallelization and optimization of Monte Carlo in the grand canonical, isothermal-isobaric, and Gibbs ensemble
Parallelization of Monte Carlo (MC) is required to observe the same growth as molecular dynamics because computer processor clock speeds have plateaued while the number of cores has increased. Althoug...
Defect-mediated carrier trapping and nonradiative recombination in two-dimensional sliding ferroelectrics
Two-dimensional (2D) sliding ferroelectrics have garnered significant attention as potential candidates for next-generation electronic devices, including non-volatile memories and optoelectronic neuro...
Improved Debye–Callaway model for calculating the lattice thermal conductivity of anisotropic two-dimensional crystals
Thermal management in two-dimensional (2D) materials is pivotal, given their extensive technological utility in miniaturized devices. However, an expedient yet precise method for predicting the therma...
Squeezing new information out of small systems
Confinement alters many aspects of the structure and dynamics of polymers, macromolecules, and other related molecular systems, impacting the properties of nanocomposites (including surface attached p...
Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
Recently, the size-dependence of high-order harmonic generation (HHG) in quantum dots (QDs) has been investigated experimentally. In particular, for longer driving wavelengths and quantum dots smaller...
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
Atom-centered electric multipole moments can be extremely useful in chemistry, as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not c...
Precision ultranarrow-linewidth resonance excitation (PURE) preparation of a molecular beam of nitric oxide molecules for inelastic scattering with argon
We recently reported a novel technique that utilizes narrow-linewidth lasers to selectively excite molecules into a pure quantum state with a well-resolved, tunable distribution of velocities [O. A. K...
Seeding and controlling colloidal self-assembly through focused ion beam deposition
To obtain high yields of a desired structure from self-assembly, one often needs a seed: a template that favors formation of the structure. The physical mechanisms of seeding have been studied in deta...
Photodissociation dynamics of the OCS + <i>hv</i> → CO(1Σ+) + S(3P <i>J</i> =2, 1, 0) in the first UV absorption band
The OCS photodissociation dynamics of the minor triplet S(3PJ=2, 1, 0) channels across the first UV absorption band (202–248 nm) have been studied using the time-sliced velocity-mapped ion imaging tec...
Numerically exact quantum dynamics with tensor networks: Predicting the decoherence of interacting spin systems
Predicting the quantum dynamics of promising solid-state and molecular quantum technology candidates remains a formidable challenge. Yet, accessing these dynamics is key to understanding and controlli...
Non-equivalent local excitations and conformation dependent charge transfer in N,N-dimethylethylenediamine
The discrimination of local excitation sites in multi-charge-center molecular systems remains a long-standing challenge and is rarely explored. Herein, non-equivalent local excitations of two distinct...
The second Gibbs paradox
Gibbs’s monumental article on the equilibrium of heterogeneous substances contains a paradoxical sentence stating that, for a crystallite in equilibrium with a fluid, the chemical potential of the sol...
Water structure and dynamics under distinct microheterogeneity in DMSO–water and acetone–water mixtures
Dimethyl sulfoxide (DMSO) and acetone are water miscible structural analogs with sharply contrasting cryoprotective properties. These cosolvents perturb water structure and dynamics in different ways,...
Intermediate time sub-diffusion and stress relaxation in ring polymer melts
The slow dynamics of non-concatenated ring melts remains a frontier problem in polymer science with implications for many soft material environments including cellular biophysics. Here, we report larg...
Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect
Understanding the dynamics of chemical reactions in solutions is vital, as their rates and kinetics are significantly affected by the solvent environment. Supercritical solvents offer extensive applic...
How simple can you go? An off-the-shelf transformer approach to molecular dynamics
Most current neural networks for molecular dynamics (MD) include physical inductive biases, resulting in specialized and complex architectures. This is in contrast to most other machine learning domai...
Quantifying classical and quantum bounds for resolving closely spaced, non-interacting, simultaneously emitting dipole sources in optical microscopy
Recent theoretical and experimental work has shown that the quantum Fisher information associated with estimating the separation between two optical point sources remains finite at small separations,...
Calculation and analysis of exciton couplings via a subsystem formulation of the <i>GW</i> -Bethe–Salpeter equation
We present a fragment-based framework for analyzing exciton couplings within the GW-Bethe–Salpeter equation formalism using localized molecular orbitals and assess how excitonic states in molecular di...