The Journal of Chemical Physics
Articles in this Issue
Erratum: Predicting random close packing of binary hard-disk mixtures via third-virial-based parameters [J. Chem. Phys. 164, 124501 (2026)]
Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former model
A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat algorithms considered includ...
High-pressure laser-heating induced formation and equation of state of benzene-derived carbon nanothreads
We formed two-dimensional pseudo-hexagonally ordered diamond-like carbon nano-threads by laser heating dense molecular benzene, the archetypal aromatic compound, to temperatures exceeding 1000 K at ab...
Trajectory excited-state dynamics study of pyrazine: Assessment of potential energy surfaces and simulation of picosecond timescales
The femtosecond and picosecond excited-state dynamics of pyrazine are studied using full-dimensional trajectory surface hopping (TSH) dynamics simulations. We assess how different types of potential e...
Spatiotemporal response of chiroptical metallic nanostructure under strong coupling plasmonic modes
The strong coupling of localized surface plasmons can significantly modulate the optical properties of metallic nanostructures and dramatically extend the application area of surface plasmons. However...
The partition-of-unity quantum (PUQ) method for wavepacket dynamics
We introduce the Partition-of-Unity Quantum (PUQ) method for wavepacket dynamics, in which a smoothly merged, piecewise representation is constructed from local, overlapping nodes. The partition-of-un...
The variational polaron formalism for photoinduced proton-coupled electron transfer
The variational polaron formalism is employed to describe photoinduced proton-coupled electron transfer at a donor–acceptor site. The variational minimization criterion and the fluctuation decoupling...
Two-dimensional active polar semiflexible polymer under shear flow
The nonequilibrium structural and dynamical properties of semiflexible active polar polymers subject to linear flow are studied using numerical simulations. Filaments are confined in two dimensions an...
Why dibenzo[b,f][1,4,5]oxadiazepine fails for molecular solar thermal energy storage: Mechanistic insights and a synergistic optimization strategy
Azobenzene derivatives, especially seven-membered cyclic compounds such as dibenzo[b,f][1,4,5]thiadiazepine (DBTD), are considered promising candidates for molecular solar thermal (MOST) energy storag...
Hard sphere-driven phase transitions in coarse-grained simulations of globular protein–polymer block copolymers
Although globular protein–polymer bioconjugates in solution have been shown to self-assemble into many of the same nanostructures observed for traditional coil–coil block copolymers, there are also ke...
RE-ADC: The algebraic diagrammatic construction scheme for the polarization propagator using the retaining-the-excitation-degree partitioning
We present the novel suite of RE-ADC schemes for electronically excited states through third-order perturbation theory. These methods extend the family of established algebraic diagrammatic constructi...
On the impact of nuclear quantum effects on quantum chemical topology
It is well established that nuclear quantum effects (NQEs) can significantly impact the structure and reactivity of molecules containing light nuclei, yet their influence on real space chemical bondin...
Chemical potentials of hydrogen-bonded aqueous mixtures from adaptive resolution simulations and Kirkwood–Buff theory
We combine Kirkwood–Buff (KB) theory with the Hamiltonian adaptive resolution simulation (H-AdResS) method to efficiently compute chemical potentials in aqueous mixtures of urea, ethylene glycol, meth...
CW and TR EPR study of photomagnetic properties of heptanuclear Fe(II)–Fe(III) complex
The photomagnetic behavior of a mixed-valence heptanuclear complex [Fe(II)(CN)6{Fe(III)L}6](SCN)2, where L = dianion N,N′-bis(1-hydroxy-2-benzyliden)-1,7-diamino-4-azaheptane, has been investigated. T...
Mixed-order schemes for molecular properties employing ADC/ISR
We investigate mixed-order algebraic diagrammatic construction (ADC) schemes for computing molecular properties employing the intermediate state representation (ISR). In particular, we introduce the A...
Weak electron–phonon coupling is insufficient to generate significant CISS in two-terminal transport
A central open question in chiral-induced spin selectivity is whether weak electron–phonon coupling in a helical molecular junction can generate a sizable spin polarization in two-terminal transport w...
The biexponential road to Fickian yet non-Gaussian diffusion in kerogen’s microporosity
We show that adsorbed fluids in kerogen exhibit Fickian yet non-Gaussian diffusion (FnGD). Molecular dynamics simulations have been used with an atomistic model of kerogen’s microporosity that was ini...