The Journal of Chemical Physics
Articles in this Issue
Water hydration at high pressure in Fe3+, Ni2+, and Cu2+ solutions probed by EXAFS
We report the results of an EXAFS (extended x-ray absorption fine structure) study of Fe3+, Ni2+, and Cu2+ aqueous solutions under high pressures. EXAFS experiments were performed using synchrotron ra...
State-to-state collision integrals and transport coefficients in oxygen mixtures
Accurate transport coefficients are critical for predicting aerothermal environments during high-speed flight and atmospheric reentry processes. This study calculates the vibrationally state-resolved...
Spectral finite-element formulation of the optimized effective potential method for atomic structure in the random phase approximation
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop...
Correlation between the first-reaction time and the acquired boundary local time
We investigate the statistical correlation between the first-reaction time of a diffusing particle and its boundary local time accumulated until the reaction event. Since the reaction event occurs aft...
Concerted proton–electron transfer via vibration correlation function approach with effective anharmonicity: Beyond classical approximation with Duschinsky effects
Proton-coupled electron transfer reactions play a central role in natural and artificial energy conversion processes. The concerted type (CPET) offers unique kinetic advantages but remains challenging...
A bottom-up field-theoretic framework via hierarchical coarse-graining: Generalized mode theory
Multiscale simulations facilitate the efficient exploration of large spatiotemporal scales in chemical and physical systems, yet particle-based simulations become prohibitively expensive at time and l...
A fractional calculus framework for open quantum dynamics: From Liouville to Lindblad to memory kernels
Open quantum systems exhibit dynamics ranging from unitary evolution to irreversible dissipation. While the Gorini–Kossakowski–Sudarshan–Lindblad equation uniquely characterizes Markovian completely p...
Representational power of selected neural network quantum states in second quantization
Neural network quantum states emerge as a promising tool for solving quantum many-body problems. However, its successes and limitations are still not well-understood, in particular for fermions with c...
Upper-state-assisted uphill energy transfer in a far-red light-harvesting antenna from an Antarctic alga
Photosynthetic organisms thrive across remarkably diverse light environments, from dim, spectrally filtered habitats to high-irradiance niches. Their antenna complexes have evolved structural and exci...
Introduction to modeling radical pair quantum spin dynamics with tensor networks
Radical pairs are short-lived, spin-correlated intermediates that underpin processes in chemistry, biology, and emerging quantum technologies. Their behavior is governed by coupled electron-nuclear sp...
Ground and low-lying excited state potential energy surfaces of diiodomethane in four dimensions
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Altho...
Confinement-induced ultrafast conductivity in 2D perovskites resolved by correlative terahertz–NIR spectroscopy
Quantum wells made of quasi two-dimensional organic–inorganic hybrid perovskites (2D-PKs) offer a high degree of flexibility in tailoring optoelectronic properties through carrier confinement and func...
Capillary fluctuation method applied to moving solid–liquid interfaces: Temperature dependence of interfacial properties in pure aluminum
Understanding the solid–liquid interfacial thermodynamics of pure metals under undercooled conditions is essential for predicting microstructure evolution, yet quantitative data on the temperature dep...
Exploiting the path-integral radius of gyration in open quantum dynamics
A major challenge in open quantum dynamics is the inclusion of Matsubara-decay terms in the memory kernel, which arise from the quantum-Boltzmann delocalization of the bath modes. This delocalization...
Windmilling clusters of active quadrupoles
Active matter has thrived in recent years, driven both by the insight that it underlies fundamental processes in nature and by its vast potential for applications. This allows for innovation, both ins...
Configurational entropy of randomly double-folding ring polymers
Topologically constrained genome-like polymers often double-fold into tree-like configurations. Here, we calculate the exact number of tightly double-folded configurations available to a ring polymer...
Low-lying excited correlated electronic states of cycloparaphenylene and cyclacene: An efficient symmetrized density matrix renormalization group study with periodic boundary condition
One-dimensional and quasi-one-dimensional correlated fermionic models can be studied efficiently using the Density Matrix Renormalization Group (DMRG) method with open boundary conditions. Although th...
Corresponding orbitals in periodic frozen-density embedding: The case of alkaline-earth subnitrides, <i>Ae</i> 2N, by the example of Ba2N
The metallic metal-rich phase Ba2N, a representative example for the Ae2N alkaline-earth subnitrides, is examined using theoretical methods to investigate its electronic structure and chemical bonding...
Free energy landscapes, nucleation, and morphological stability of biphasic nanodroplets dispersed in a liquid phase: A Monte Carlo simulation study of a ternary system
This work employs semigrand canonical ensemble Monte Carlo simulations to investigate the morphology of biphasic nanodroplets suspended in a liquid phase. Using a ternary Lennard-Jones system, we expl...
A large-scale dataset and physics-informed neural network for viscosity prediction in many-component aqueous and organic solutions
Modern industrial liquids—including coolants, lubricants, solvent blends, cryoprotectant cocktails, etc.—frequently employ complex, many-component formulations, but contemporary viscosity models and d...
Active phase separation triggered by chemotactic defects
When initial conditions are uniformly random, numerical simulations of Motility-Induced Phase Separation (MIPS) in active suspensions with average packing fractions above a specific (spinodal) thresho...
Microwave and millimeter-wave spectroscopy of the potential interstellar carbonitrile cyclopropylacetonitrile
The pure rotational spectrum of cyclopropylacetonitrile has been investigated by jet-cooled impulse-excitation microwave spectroscopy and room-temperature chirped-pulse millimeter-wave spectroscopy. T...
Hydration and transport properties of cesium hydroxide and mixed cesium hydroxide–sodium nitrite aqueous solutions
This study explores the hydration and transport properties of aqueous cesium hydroxide (CsOH) solution, with or without 1 molar (M) sodium nitrite (NaNO2). Historic studies of electrolyte solutions in...
Benchmarking of vibrational exciton models against quantum-chemical localized-mode calculations
Vibrational exciton models are widely used for the simulation of biomolecular vibrational spectra, particularly two-dimensional infrared spectra. The parameters entering such models, specifically harm...
Quantum dynamics study of photodissociation in phenol–water clusters
The photodissociation of hydrogen atoms from phenol–(H2O)n (n = 0, 1, 2) clusters was investigated using the direct dynamics variational multi-configurational Gaussian quantum dynamics method paired w...