The Journal of Chemical Physics
Articles in this Issue
The effects of ionic valency and size asymmetry on counterion adsorption
We study the effect of asymmetry in solvent and ionic size on the equilibrium properties of multivalent ionic solutions near a charged surface. For a single ionic species in solution, we derive a gene...
Tunable dissolution of poorly soluble gliclazide by surface coating via room-temperature atomic layer deposition
Gliclazide (GLZ) is a sulfonylurea antidiabetic drug widely used to treat type 2 diabetes mellitus. However, its poor aqueous solubility is a major challenge in drug formulation, often limiting the bi...
Decoherence-induced adaptive multiconfigurational Ehrenfest dynamics for nonadiabatic scattering simulations
Theoretical simulation of nonadiabatic scattering dynamics involves delicate treatment of both electronic coherence and decoherence all the time. In this study, we investigate the multiconfigurational...
Quantum tunneling on water. II. Quantitative rate formalism of barrierless electron transfer and application to oxidation reactions
In contrast to its presumably inert bulk counterpart, the air–water interface of microdroplets exhibits surprising redox reactivity, enabling both oxidation and reduction of a wide range of substrates...
Mechanisms for light emission enhancement from low lying doublet states in copper porphyrin <i>H</i> -aggregates
Open-shell molecules are emerging as promising candidates for quantum information science, yet a fundamental understanding of how aggregation influences their optical properties remains limited, large...
Quantifying chirality in helical polymers via a geometric extension of the Kremer–Grest model
Chirality in polymeric systems enables a wide range of emergent optical, mechanical, and transport phenomena, yet a unified framework that quantitatively connects molecular-scale geometry to chiral be...
Semi-universal solution of the Thomas–Fermi equation for neutral jellium spheres
The Thomas–Fermi model of electronic structures provides a universal solution for neutral atoms. As a result, the energy of a neutral atom with nuclear charge Z is given as −0.7687Z7/3. Are there othe...
Relativistic strengthening of hydrogen bonds in bihalide anions: A four-component CCSD(T) study
In this study, we systematically investigate relativistic effects in bihalide anions [XHX]− (X = F, Cl, Br, I) using four-component coupled-cluster calculations based on the Dirac–Coulomb Hamiltonian...
Statistical physics of the two-dimensional Coulomb liquid with ionic hard-core size
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic...
Composite colloidal assembly by critical Casimir forces
We investigate the phase behavior of mixtures of two populations of colloidal particles dispersed in a binary solvent system near its critical composition. The surfaces of particles are chemically mod...
Ultraviolet photodissociation dynamics of D2S+: The S+-loss channel near the D-loss dissociation threshold
Photodissociation dynamics of deuterium sulfide cations (D2S+) via the A2A1 state were investigated using the time-sliced velocity map ion imaging technique. High-resolution images of S+(4S) from the...
Aggregation dynamics of molybdenum-based precursors in rarefied carrier gas mixtures under sub-nucleation conditions
Precise control of fluid flow and chemical reactions under low-pressure conditions is critical for next-generation semiconductor manufacturing, where vapor-phase transport of precursor molecules gover...
Ghost embedding bridging chemistry and one-body theories
Phenomenological rules play a central role in the design of chemical reactions and materials with targeted properties. Typically, these are formulated heuristically in terms of non-interacting orbital...
Spectral analysis of chemical fluctuations of biomolecules in living cells
Biomolecules suffering birth and death in living cells often exhibit non-exponential lifetime distributions. However, the chemical dynamics of these biomolecules cannot be described by conventional ch...
Understanding the sign problem from an exact path integral Monte Carlo model of interacting harmonic fermions
This work shows that the recently discovered operator contraction identity for solving the discrete path integral of the harmonic oscillator can be applied equally to fermions in any dimension. This t...
Hidden features in the OH-stretching spectra of amino acid decorated air–water interfaces
Chemical reactivity at the air–water interface is governed by the interfacial solvation of reactive species. For instance, during aqueous amino acid-based CO2 absorption, water reorganizes around the...
Frustrated supermolecules: The high-pressure phases of crystalline methane
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite, cubic sy...
From global flocking to local clustering: Interplay between velocity alignment and visual perception of active particles
While flocking together, living organisms follow their neighbors. The Vicsek model [T. Vicsek et al., Phys. Rev. Lett. 75, 1226 (1995)] for living systems, where individuals follow their neighbors wit...
Uncertainty quantification in stochastic simulations of nitrogen–carbon gas–surface interactions
This study investigates how uncertainty in the reaction rate parameters of an atomistic kinetic Monte Carlo (KMC) model propagates to model outputs, such as the defect growth rate in carbon materials...
Physics-informed transfer learning via frontier orbital pretraining for prediction of polymer electronic properties
Accurate prediction of electronic properties, including bandgap, ionization energy (IE), and electron affinity (EA), is central to the design of polymer electronic materials but is hindered by the vas...
Higher order Magnus expansion for driven two-level quantum dynamics
We investigate the Magnus expansion for a generic time-dependent two-level system under single-axis driving. By virtue of the su(2) Lie algebra, the expansion is decomposed into a commutator-free form...
Holistic simulation of iron–sulfur cluster electronic and physical structures with hybrid density functional approximation reduced density matrix functional theory
[Fe–S] clusters are privileged and highly conserved metallocofactors that perform a wide range of biological functions, including redox catalysis and small molecule activation. Their reactivity is lar...
An argument why the spinterface model cannot explain the chirality induced spin selectivity effect
In the context of chirality induced spin selectivity effect, it has been argued that a chiral molecule when adsorbed on a metal facilitates the formation of a local spin moment at the interface betwee...
Estimating memory time within the frameworks of generalized quantum master equation and transfer tensor methods
Simulating long-time nonadiabatic dynamics in condensed-phase systems is computationally demanding due to the inherent non-Markovianity of the electronic reduced density matrix evolution. While the ge...
<i>mrfmsim</i> : A modular, extendable, and readable simulation package for magnetic resonance force microscopy experiments
We present mrfmsim, an open-source Python package that facilitates the design, simulation, and analysis of magnetic resonance force microscopy (MRFM) experiments. MRFM is a scanning-probe technique th...