The Journal of Chemical Physics
Articles in this Issue
Advancing nanomaterials research in the legacy of Louis Brus
Efficient Boys function evaluation using minimax approximation
We present an algorithm for efficient evaluation of Boys functions F0,…,Fkmax tailored to modern computing architectures, in particular graphical processing units, where maximum throughput is high and...
Exciton dissociation from non-adiabatic molecular dynamics: The role of initial conditions, dimensionality, and disorder
We have recently introduced excitonic state-based surface hopping, a powerful non-adiabatic molecular dynamics method capable of simulating charge photogeneration in nanoscale molecular systems. Here,...
Different patterns of dislocation nucleation and propagation in heterogeneous HEA/Ni nanocomposites and its opposite mechanical response at the interface
Heterogeneous high-entropy alloy (HEA) nanocomposites have garnered considerable scholarly attention due to their remarkable mechanical properties. However, their atomic deformation mechanisms during...
Reaching precise proton affinities in non-Born–Oppenheimer calculations
An attractive way to model nuclear quantum effects is to describe select nuclei quantum mechanically at the same level as the electrons. This non-Born–Oppenheimer (non-BO) method is known by many name...
Theory of capillary-induced self-coacervation in zwitterionic polymer solutions
This study presents a mean-field theory for zwitterionic polymer solutions confined within attractive slit-like nanopores. Building upon our prior model for self-coacervation [Budkov et al., Soft Matt...
M1 transitions induced by twisted photons with an effective perturbation V̂=−μ̂B
Photons carrying orbital angular momentum, also known as twisted photons, hold the potential to reveal new insights in atomic and molecular spectroscopy measurements. In this work, we explored magneti...
Machine learned potential for defected single layer hexagonal boron nitride
The development of machine learned interatomic potentials (MLIPs) is critical for performing reliable simulations of materials at length and time scales that are comparable to those in the laboratory....
Hierarchical dynamics and time-length scale superposition in glassy suspensions of ultra-low crosslinked microgels
We employ small-angle x-ray and dynamic light scattering to investigate the microscopic structure and dynamics of dense suspensions of ultra-low crosslinked (ULC) poly(N-isopropylacrylamide) microgels...
Probing voltage-induced chemical reactions and anharmonicity with a confined vacuum light field
In this work, we present a proof-of-concept investigation of non-equilibrium chemical reaction dynamics at a molecule–electrode interface, driven out of equilibrium by an applied voltage bias and medi...
Efficient Monte Carlo sampling of metastable systems using nonlocal collective variable updates
Monte Carlo simulations are widely used to simulate complex molecular systems, but standard approaches suffer from metastability. Lately, the use of nonlocal proposal updates in a collective-variable...
Rotational coherence dominates early-time dynamics and produces long-time revivals in the <i>S</i> 2 state of azulene
The ultrafast dynamics of azulene have been debated for decades, with reported picosecond decay constants variously attributed to intramolecular vibrational redistribution (IVR), internal conversion,...
Refinement and performance benchmark for range-separated water force field
In our previous work, we developed a CCSD(T)-level range-separated water force field that combines the power of physics-driven and machine learning models. However, it was found that expensive CCSD(T)...
Semiflexibility speeds up the translocation of multiple polymers in nanopores
The process of polymer translocation (PT) through narrow pores is essential for a number of biological systems. Here, we investigate the unforced PT of a single and of multiple polymers through a pore...
Introducing PAIMP, the polarizable <i>ab initio</i> model potential method for embedded clusters
We introduce a polarizable ab initio model potential (PAIMP) for embedded wavefunction calculations of point defects in ionic solids. PAIMP augments the established AIMP framework with a classical, se...
Open-system Renner–Teller dynamics with quantum Brownian motion within a Markovian Caldeira–Leggett limit
An open-system, coordinate-resolved formulation of Renner–Teller (RT) rovibronic dynamics is developed by embedding a two-state RT Hamiltonian in a quantum Brownian motion environment within the high-...
Development of an optimized parameter set for monovalent ions in the reference interaction site model of solvation
Accurate modeling of aqueous monovalent ions is essential for understanding the function of biomolecules, such as nucleic acid stability and the binding of charged drugs to protein targets. The 1D and...
Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations
Graphene oxide (GO) exhibits rich chemical heterogeneity that strongly influences its structural, thermal, and mechanical properties, yet quantitatively linking reduction chemistry to heat transport r...
A comprehensive test of the AMOEBA force field using spectroscopy, structures, and simulations of nitrile protein environments
Local noncovalent interactions, including hydrogen bonds (H-bonds), generate electric fields that are essential for biological assembly and function. We recently demonstrated that a nitrile’s (–C≡N) i...
Radiative dynamics of AgIn(1−x)GaxS2 quantum dots
We present and analyze the static spectroscopy and radiative dynamics of very high quality, well characterized silver indium gallium sulfide quantum dots. We find that the static spectroscopy and radi...
Dual-selenide heterojunctions of ZnSe/Bi2Se3 enhance its photocatalytic performance
The removal of antibiotics such as ciprofloxacin (CIP) from wastewater is crucial for protecting the ecological environment. For this purpose, a highly efficient photocatalyst for the degradation of a...
Ab initio many-body quantum embedding and local correlation in crystalline materials using interpolative separable density fitting
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separab...
Unraveling discrimination strategies in biological error-correction networks
Nonequilibrium error-correction mechanisms, such as kinetic proofreading, enable biological systems to amplify the discrimination among cognate and non-cognate substrates beyond what is possible at eq...
Burst duration statistics in free diffusion single-molecule fluorescence experiments
In single-molecule fluorescence experiments with freely diffusing molecules, short bursts of photons are typically selected to isolate the most informative segments of the photon stream for subsequent...
Simulating highly entangled polymer melts using Gaussian soft-core potential
The Kremer–Grest (KG) model [Kremer and Grest, J. Chem. Phys. 92(8), 5057–5086 (1990)] laid the groundwork for molecular dynamics (MD) simulations of entangled polymer dynamics and remains the standar...