The Journal of Chemical Physics
Articles in this Issue
Ultrafast dual-bond photodissociation of trifluorothioanisole: Mechanistic insights into the competing deactivation channels and environmental implications
Fluorinated compounds play indispensable roles across pharmaceutical, agrochemical, and materials science due to fluorine’s unique electronegativity, small atomic radius, and high metabolic stability....
The caged dynamics, the Johari–Goldstein β relaxation, and the structural α-relaxation and their interconnections in amorphous waters
The presence of caged dynamics, the Johari–Goldstein (JGβ) relaxation preceding the cooperative α-relaxation, and the fact that their properties are interconnected have been established universally fo...
Hot-electron capture at the TiO2/O2 interface: The role of functional dependence and interfacial dynamics
The trapping of hot electrons by molecular oxygen at TiO2 surfaces plays a central role in photocatalytic charge separation and interfacial redox chemistry. Using ab initio nonadiabatic molecular dyna...
Visualizing the energy landscape for a molecular dynamics trajectory
We introduce an open-source program that converts molecular dynamics trajectories into disconnectivity graphs, providing a concise and interpretable visualization of the energy landscape that has been...
Mechanically interlocked polymers in dilute solution under shear and extensional flows: A Brownian dynamics study
Mechanically interlocked polymers (MIPs) are a class of polymer structures in which the components are connected by mechanical bonds instead of covalent bonds. We measure the single-molecule rheologic...
A perturbative triples correction scheme to relativistic quadratic unitary coupled cluster method: Theory, implementation and benchmarking
We present a non-iterative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian stru...
Chlorine–sulfur oxides in the Venusian atmosphere: Benchmark data from computational spectroscopy
Chlorine–sulfur oxides (Cl2SOn, n = 1–4) are key intermediates in the oxidative and photochemical cycles that couple sulfur and chlorine chemistry in the atmosphere of Venus. These compounds are thoug...
Structural and compositional complexities of hierarchical self-assembly: A hypergraph approach
Programmable self-assembly enables the construction of complex molecular, supramolecular, and crystalline architectures from well-designed building blocks. We introduce a hypergraph-based formalism, B...
Chlorine atom diffusion and reactivity in solid parahydrogen at 1.6–4.3 K
One of the surprising properties of quantum solids is that chemical impurities are expected to become delocalized when they are embedded in a quantum solid even at T = 0 K due to the large amount of z...
Temperature-dependence of charge and exciton transport in one-dimensional systems subject to static and dynamic disorder
The temperature dependence of dynamical properties (e.g., the asymptotic diffusion coefficient and the subdiffusive exponent) is calculated for charges and excitons in one-dimensional systems subject...
Excited states in auxiliary field quantum Monte Carlo
We systematically investigate the calculation of excited states in quantum chemistry using auxiliary field quantum Monte Carlo (AFQMC). Symmetry allows targeting of the lowest triplet excited states i...
A physics-informed long-range polarizable potential based on deep learning
Machine-learning-based interatomic potentials are widely employed in atomistic simulations, but they struggle to capture long-range electrostatic correlations, which are ubiquitous in polar and biomol...
Gauge invariance and hyperforce correlation theory for equilibrium fluid mixtures
We formulate gauge invariance for the equilibrium statistical mechanics of classical multi-component systems. Species-resolved phase space shifting constitutes a gauge transformation, which we analyze...
Erratum: “Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl <i>X</i> ( <i>X</i> = H, F, Cl, Br, I, At) molecules” [J. Chem. Phys. 161, 064307 (2024)]
Machine-learning graph convolutional electronic propagators
We present a graph-based machine-learning framework for simulating the time evolution of electronic wavefunctions and densities in quantum systems. Inspired by parallels between time-dependent quantum...
A JKR/Griffith model transition to slip in frictional contact between layered surfaces with roughness
In a recent study, Liang et al. developed an analytical framework, termed the “Johnson–Kendall–Roberts (JKR)–Griffith model,” to describe how an energetic model of friction between nominally flat roug...
Unitary transformation with double polaronic generator for spin-boson model: Ground state, thermodynamics and dynamical evolution
Unitary transformation with a double polaronic generator is proposed for the unbiased spin-boson Hamiltonian, which leads to a new ground state with lower ground state energy, as well as an effective...
An improved united-atom potential for molecular dynamics simulation of saturated properties of n-alkanes
Multiple united-atom (UA) potential models have been developed in the literature to reproduce experimental saturated properties of n-alkanes using Monte Carlo simulations. When these UA potentials are...
Manipulation of plasmonic skyrmions and merons by tuning linearly polarized light
Plasmonic topological quasiparticles are highly promising for multi-channel data parallelization and transmission with the modulation degrees of freedom of polarization, phase, and spin angular moment...
Theoretical analysis of the electron paramagnetic resonance spectra of the moderately coupled chromophore-radical conjugate
A theoretical study of transient electron paramagnetic resonance (TREPR) spectra of rigidly linked chromophore–paramagnetic species, in which the magnitude of the exchange coupling J between the two s...
Isotopologues of the NeHCl complex observed by chirped pulse Fourier transform microwave spectroscopy
The weakly bound Ne·HCl van der Waals dimer is a prototype for studying large-amplitude motion in noncovalently bound systems. We report the microwave spectrum of eight isotopologues of Ne·HCl, five o...
Toward rational understandings of the oxygen reduction reaction on Fe–N–C single-atom catalysts
Rationalization of experiments of oxygen reduction reaction (ORR) on Fe–N–C single-atom catalysts (SACs) is essential to reveal the underlying mechanism. While extensive investigations have been carri...
A third-order relativistic algebraic diagrammatic construction method for double ionization potentials: Theory, implementation, and benchmark
We present a relativistic third-order algebraic diagrammatic construction [ADC(3)] approach for calculating double ionization potentials (DIPs). Inclusion of third-order terms significantly improves t...
Langevin dynamics modeling for mechanistic insights into ultrasound triggered drug release from gold nanoparticle conjugates
Harnessing the responsiveness of metal nanoparticle–drug conjugates to external stimuli enables tunable therapeutic release with spatial and temporal accuracy. However, elucidating and modeling the un...
Electronic and thermal spin transport in single-molecule junctions based on a spin-crossover Fe(II) complex
Due to the switchable magnetic bistability between the low-spin (LS) and high-spin (HS) states, spin-crossover (SCO) complexes have become one of the most promising candidates for designing molecular...