The Journal of Chemical Physics
Articles in this Issue
Metastable excited states of iodide–alkyl halide cluster anions: Insights from photodetachment spectroscopy and non-Hermitian quantum chemistry
We present experimental and theoretical results for photodetachment from a series of iodide–ethyl halide cluster anions, I−·C2H5X (X = Cl, Br, I). We also analyze previously reported results for the i...
Seniority eigenstate configuration interaction
Zero-seniority methods have shown great promise for the description of strongly correlated electronic systems. Other seniority sectors have been much less explored, and in particular, the maximal seni...
Pressure-induced thermal expansion anomalies in dhcp iron hydride associated with magnetoelastic coupling
Iron hydride with a double hexagonal close-packed structure (dhcp-FeHx) undergoes a ferromagnetic–paramagnetic transition without changing its crystal structure. Despite its relevance to metal–hydroge...
A data-driven modeling study on the accurate identification of Doppler-free saturated absorption spectra in diatomic tellurium (130Te2)
The accurate identification of electronic transitions in high resolution molecular spectra is central to elucidating the complex energy level structures of excited states and characterizing intramolec...
Electrochemical porosification of n-GaN across acidic–neutral–alkaline electrolytes: From morphology to surface chemistry
Electrochemical etching is a scalable route to engineer nanoporous architectures in doped GaN, but cross-comparative investigations spanning the full electrolyte chemical window are still very limited...
Optical frequency comb double-resonance spectroscopy of the 9030–9175 cm−1 states of ethylene
We use optical–optical double-resonance (OODR) spectroscopy to measure for the first time hot-band transitions of ethylene between states in the 3000 and 9000 cm−1 energy ranges. A 3.2 μm continuous w...
Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition
When lithium chloride is dissolved in water under isobaric conditions, it induces a reduction in the temperature of maximum density, TMD, of water that is smaller than that observed for the other alka...
Single-reference coupled-cluster theory based on the multi-purpose cluster operator
In this paper, we develop a theoretical framework that extends single-reference (SR) coupled-cluster (CC) theory beyond its conventional role of describing a single electronic state—typically the lowe...
Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies
Cold collisions can be achieved experimentally by co-propagating colliding partners of similar mass within a single molecular beam. This technique, combined with Stark-induced adiabatic Raman passage...
Anharmonic phonons via quantum thermal bath simulations
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition beha...
Photodynamics of amino acids under UV excitation: Extraterrestrial amino acids
The detection of amino acids in extraterrestrial environments has important implications for astrobiology and prebiotic chemistry, yet the pathways to their syntheses and their photostability under su...
Non-additive ion effects on the coil–globule equilibrium of a generic polymer in aqueous salt solutions
Mixtures of weakly and strongly hydrated anions induce non-additive changes in the LCST of thermoresponsive polymers, such as PNIPAM and PEO. Large-scale atomistic simulations of PNIPAM–NaI–Na2SO4 mix...
Time reversal breaking of colloidal particles in cells
We investigate signatures of broken time reversal symmetry in stochastic trajectory data, employing the previously introduced three point correlation called mean back relaxation. We specifically inves...
Orbital-aware approximations to high-order RDM calculations
In this work, we analyze the structure of higher-order reduced density matrices (RDMs) from the perspective of correlated electron transition processes. We introduce the orbital overlap degree (OOD) a...
Chlorine–carbon bond cleavage in chloroacetyl chloride induced by low-energy (< 8 eV) electrons: Theoretical and experimental studies
Despite their toxicity and environmental impact, chlorinated compounds remain indispensable to modern industry. Although their complete replacement is improbable, innovation in processes, e.g., activa...
Extrapolating molecular dynamics simulations to zero time step and across thermodynamic space
The integration time step is a critical determinant of performance in molecular dynamics simulations, governing the trade-off between speed and fidelity. Although 2 fs remains the standard in atomisti...
How to quantify long-time rotational motion in molecular systems
We show that all existing methods quantifying rotational motion in molecular fluids eventually have severe limitations in systems undergoing complex rotational motion characterized by slow, heterogene...
Classically driven hybrid quantum algorithms with sequential Givens rotations for reduced measurement cost
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum–classical approaches are bottlenecked by the measurement overhead associated with large mo...
Revisiting crossed-correlated baths in open quantum systems simulated by HEOM or T-TEDOPA
Excited-state dynamics of open quantum systems is analyzed by the hierarchical equations of motion (HEOM) or the thermalized time-evolving density operator with orthogonal polynomials algorithm (T-TED...
Nitrogenation of microscopic MoS2 surfaces by oxidation scanning probe lithography
MoS2 has found many applications in optoelectronics, energy harvesting, and catalysis due to its unique properties and functionalities. It has been shown that its properties can be tuned by thermal ox...
Deep neural networks as discrete dynamical systems: Implications for physics-informed learning
We revisit the analogy between feed-forward deep neural networks (DNNs) and discrete dynamical systems derived from neural integral equations and their corresponding partial differential equation form...
Vesicle size and membrane composition control monomer transfer pathways in multicomponent lipid vesicles
Lipid exchange between populations of non-fusing protocells, mediated by monomer diffusion through the aqueous phase, is a key process underlying protocell growth and compositional equilibration. Whil...
<i>In situ</i> polymer nanoparticle densitometry via real-time 3D single-particle tracking
Single-particle techniques have the potential to measure the heterogeneous dynamics at the nanoscale within reaction mixtures. However, new tools are needed to gain insight into the molecular structur...
Influence of guest molecules on shock-induced intrinsic reactivity and reaction pathways of CL-20 based on neuroevolution potential
Incorporating guest molecules into energetic crystal frameworks has proven to be an effective strategy for modulating microstructure and reaction mechanism. In this study, the regulatory mechanisms of...
Spin–orbit-resolved strong-field ionization from real-time relativistic dynamics
Strong-field ionization exhibits rich ultrafast dynamics arising from intricate electron-field interactions. However, the role of spin–orbit coupling in the strong-field ionization of many-electron sy...