The Journal of Chemical Physics
Articles in this Issue
Barrier recrossing dynamics and phenomenological rate equations from single-molecule perspective
The trajectory of a molecular system undergoing a reversible reaction A ⇌ B and crossing and recrossing a transition state separating the reactant and product consists of loops, i.e., excursions from...
Reactions between Ta<i>x</i>O<i>y</i>− (<i>x</i> = 1–5, <i>y</i> = 0–7) cluster anions and C1–C3 alkanes
Light alkanes, such as methane, ethane, and propane, are pivotal feedstocks in the chemical industry. However, their activation and transformation remain challenging due to the intrinsic chemical iner...
Quantum tunneling and anti-tunneling across entropic barriers
We study the dynamics of a quantum particle in a constricted two-dimensional channel and analyze how the onset of quantum corrections impacts the (semi-)classical high-temperature behavior as temperat...
Photochemistry of ClClS and ClSCl isomers
The photochemistry of chlorine–sulfur species is central to Venus’s atmospheric chemistry, particularly concerning the unidentified near-UV absorber. This study investigates the electronic structure,...
Spin and charge control in conjugated ionic oligomers: DFT and EPR study
The initial oxidized trans-polyacetylene and polythiophene-based conjugated oligomers, as well as their composites with polycyclic aromatic hydrocarbons, were studied by density functional theory (DFT...
Fluctuations in the <i>μpT</i> ensemble
We work out the statistical ensemble of an equilibrium macroscopic system composed of particles interacting via short-range forces in a completely open situation in which heat, mechanical work, and ma...
Length scales in electrolytes
The elusive presence of an anomalously increasing screening length at high ionic concentrations hampers a complete image of interactions in electrolytes. Theories that extend the diluted Debye–Hückel...
Förster resonance energy transfer in inhomogeneous and absorptive environment
We present an analytical model for Förster resonance energy transfer (FRET) between a donor and an acceptor placed in an inhomogeneous and absorptive environment characterized by a complex dielectric...
Modeling CO2 adsorption in flexible MOFs with open metal sites via fragment-based neural network potentials
Metal–organic frameworks (MOFs) with open metal sites (OMS) are among the most promising porous materials for gas adsorption and separation, owing to their strong and selective interactions with guest...
Taming the virtual space for incremental full configuration interaction
Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energ...
Inverted perovskite solar cells via multifunctional potassium sorbate to etch PEDOT:PSS and modify the PEDOT:PSS/perovskite interface
Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) has been widely used as a hole transport layer in inverted perovskite solar cells (PSCs). However, the PSS chains on the surface of...
High-pressure-induced phase transition in 2-amino-6-nitrobenzothiazole
In situ high-pressure synchrotron angular dispersive x-ray diffraction (ADXRD) experiments reveal a pressure-induced structural phase transition in the molecular crystal of 2-amino-6-nitrobenzothiazol...
Iron speciation and coordination in lithium borate glasses
This study explores the impact of Li2O content and Fe2O3 addition on the physical, optical, and structural properties of lithium borate glasses. Optical absorption spectra and XANES pre-edge features...
Polaritronics: Energy and electron transport through polaritonic states
Polaritronics is a new branch of research that involves the study of polaritonic states and their applications in optoelectronic devices. Polaritonic states are distinguished by the inheritance of lig...
Redox chemistry meets semiconductor defect physics
Understanding how the electronic structure of electrodes influences electrocatalytic reactions has been a longstanding topic in the electrochemistry community, with predominant attention paid to metal...
Ne*(3P2,0) + CO chemi-ionization reactions: Atomic alignment and molecular orientation effects
The present study exploits the recent formulation of the optical potential that provided an internally consistent representation of the interaction between Ne*(3P2,0) + CO reagents and Ne + CO+(X2Σ, A...
Comparative analysis of ferroelectric domain wall motion under cycling stress of HfZrO2 fabricated by thermal and plasma-enhanced atomic layer depositions
Ferroelectric HfZrO2 (HZO) formed by atomic layer deposition (ALD) has been widely studied due to its composition control of material contents and stable ferroelectric properties. However, the effect...
Unraveling the impact of interaction types on phase separation of intrinsically disordered protein chains
Biomolecular condensates, formed through liquid–liquid phase separation (LLPS) of biomolecules, play essential roles in various cellular processes. Despite significant advances in understanding the dr...
Bath-engineering technique for criticality-based quantum metrology with amplitude noise
Quantum critical systems are extremely sensitive to parameter variation near the critical point. Moreover, the derivatives with respect to the order parameter may exhibit divergence. This quantum crit...
Alternative escape for run-and-tumble particles from a potential with spatially random perturbations
The dynamics of self-propelled particles are naturally affected by both spatial and temporal perturbations due to the disordered landscapes and thermal fluctuations in their living environment. Here,...
How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/<i>ɛ</i> force field and its compatibility with the Joung–Cheatham NaCl model
Efficient large-scale computer simulations of aqueous solutions require the use of accurate but simple empirical force fields for water. However, the complexity of these systems evidences the difficul...
Quantum dynamics and cooling kinetics of BN− anions via buffer gases in ion traps
Following the previous study with an extensive range of quantum calculations involving different electronic states of the BN− anion [Dulitz et al., Phys. Scripta 100, 055411 (2025)], we now extend tha...
Chemical master equation parameter exploration using DMRG
Well-mixed chemical reaction networks (CRNs) contain many distinct chemical species with copy numbers that fluctuate in correlated ways. While those correlations are typically monitored via Monte Carl...
Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy: A critical re-assessment
Relaxation spectra of molecular glass formers measured by tandem Fabry–Perot interferometry (TFPI) and by photon correlation spectroscopy (PCS) are revisited from well above Tm down to Tg. We scrutini...
Evaporation from spherical chitosan polymer gels
Water retention is an important feature in the design and use of biocompatible polymers, such as chitosan, which is often used as a hydrogel for biomedical and pharmaceutical applications. We study wa...