The Journal of Chemical Physics
Articles in this Issue
Chiral discrimination on gate-based quantum computers
We present a novel approach to chiral discrimination using gate-based quantum processors, addressing a key challenge in adapting conventional control techniques using modern quantum computing. Schemes...
Effect of on-site correlation on the structure, stability, and magnetic properties of (FeCl2)3 trimer
In a recent experiment, Kresin and co-workers, in addition to validating an earlier theoretical prediction by Pradhan and Jena that the Fe atoms in the (FeCl2)2 dimer are coupled antiferromagnetically...
Non-ideal two-dimensional electronic spectroscopy: Theory for a transparent nonlinear system
The necessary requirement for an ideal two-dimensional electronic spectroscopy experiment is utilization of ultrashort optical pulses with rectangular spectra for pulse envelopes, while the system tra...
Theoretical quantum design of pump-laser pulses for generating helical photon-dressed states
Controlling the unidirectional rotation of π-electrons is a key challenge in the development of organic electronic and optoelectronic devices. In our recent study [Mineo et al., J. Chem. Phys. 161, 19...
Two-mode Floquet fewest switches surface hopping for nonadiabatic dynamics driven by two-frequency laser fields
Two-frequency (two-color) laser fields provide a powerful and flexible means for steering molecular dynamics. However, quantitatively reliable and scalable theoretical tools for simulating laser-drive...
Neutral barium in solid neon: Optical spectroscopy and first excited state lifetime
Matrix isolation spectroscopy enables probing atomic properties in controlled cryogenic environments. Here, we present a spectroscopic study on neutral barium atoms embedded in a neon cryogenic crysta...
Super-Arrhenius dynamic slowdown revealed by slow variable modulation in the fragile supercooled liquid
The super-Arrhenius dynamic slowdown in fragile supercooled liquids remains one of the central unresolved questions in condensed matter physics. In this study, we analyze particle jump dynamics in a p...
Statistics of thermal avalanches in driven amorphous systems
Within the framework of the random first-order transition theory of glasses, we discuss the statistics of “thermal avalanches,” the large scale rearrangements in driven amorphous systems near their in...
Thermal and chemical control of emission and excited-state dynamics in non-(TMS)3P-derived InP quantum dots
Here, we present a systematic study of how reaction temperature and indium halide precursor chemistry govern the optical properties of colloidal indium phosphide quantum dots (InP QDs), enabling emiss...
Vibrational spectral signature of water to probe the mystery of urea aggregation and validation of force fields
Urea is a widely used protein denaturant; however, the potential of urea to form self-assembled structures at higher concentrations and the influence of its self-interactions on water structure and dy...
Formal <i>O</i> ( <i>N</i> 3) scaling <i>GW</i> calculations by block tensor decomposition for large molecule systems
Within the framework of many-body perturbation theory based on Green’s functions, the GW approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra. Howe...
Dynamics of low-temperature water are driven by electrostatics
Non-Gaussian dynamics in low-temperature liquids are assigned to spatial fluctuations of relaxation times and linear transport coefficients (dynamic heterogeneity). In contrast, molecular dynamics sim...
Decoupling thermo-mechanical signals in ionic hydrogels via deep operator networks
In responsive hydrogels, concurrent thermal and mechanical stimuli induce inseparable electrical signals due to the superposition of the ionic thermoelectric and piezoionic effects, a fundamental chal...
Efficient computational modeling of Raman spectra of liquids and solutions
An efficient approach for an accurate quantum mechanical (QM) modeling of Raman spectra of condensed-phase systems is described. Energetically low-lying cluster structures of a molecule surrounded by...
Symmetry dilemmas in quantum computing for chemistry: A comprehensive analysis
Symmetry adaptation, universality, and gate efficiency are central but often competing requirements in quantum algorithms for electronic structure and many-body physics. For example, fully symmetry-ad...
Low-frequency vibrational dynamics of pyrene derivatives investigated by time-resolved impulsive stimulated Raman spectroscopy
Intramolecular charge transfer (ICT) dynamics of trisodium 8-aminopyrene-1,3,6-trisulfonate (APTS) in polar protic solvents were investigated using time-resolved impulsive stimulated Raman spectroscop...
A universal metric for classifying gas transport regimes in nanoconfined media
Gas transport in nanoconfined media is fundamental to applications such as gas separation, catalysis, and shale gas extraction. While transport mechanisms in idealized rigid pores or simple fluids are...
Memory effects in contact line friction
When a drop of liquid comes into contact with a solid surface, it relaxes toward an equilibrium configuration, either wetting the surface or remaining in a droplet-like shape with a finite contact ang...
Cracking donuts and sorting lipids: Geometry controls archaeal membrane stability and lipid organization
Cells are defined by lipid membranes that differ in their structure across the tree of life. While the membranes of most bacteria and eukaryotes consist of single-headed bilayer lipids, the membranes...
Node transfer for multi-fidelity and multimodal machine learning for predicting experimental bandgaps
Bandgap is a key property of materials. In recent years, machine learning has become a powerful tool to predict the experimental bandgaps of compounds before synthesis, but there is still much room fo...
Quantifying local point-group-symmetry order in complex particle systems
Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order para...
EquiHGNN: Scalable rotationally equivariant hypergraph neural networks
Molecular interactions often involve higher-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by...
Quantum coherence in neuromorphic computing
Quantum effects become significant when hardware computing units scale down to nanoscale dimensions. To maintain reliable performance as neuromorphic computing hardware scales down, researchers must u...
Machine-learned many-body potentials for charged colloids reveal gas–liquid spinodal instabilities only in the strong-coupling regime of primitive models
Past experimental observations of gas–liquid and gas–crystal coexistence in low-salinity suspensions of highly charged colloids have suggested the existence of like-charge attraction. Evidence for thi...
Parsing contributions of physical phenomena to smFRET statistical inhomogeneity via multiparameter stochastic simulations
Single-molecule Förster resonance energy transfer (smFRET) affords access to nanometer-scale structural and kinetic information for individual biomolecular species. Conventional analyses presuppose a...