The Journal of Chemical Physics
Articles in this Issue
Ceci n’est pas un committor, yet it samples like one: Efficient sampling via approximated committor functions
Atomistic simulations are widely used to investigate reactive processes but are often limited by the rare event problem due to kinetic bottlenecks. We recently introduced an enhanced sampling approach...
Fourth-order complex time-dependent Redfield theory for absorption line shapes
Simulations of the absorption line shapes of various molecular systems provide insights into experimental data and can be used as tests for different models. The second-order complex-time dependent Re...
End-point probability distributions of tethered polymers: Theory and Monte Carlo simulations in confined geometries
A combined theoretical and numerical study of end-point probability distributions [P(x)] and [P(y)] for a polymer tethered inside a cylindrical confinement is presented here. Analytical solutions of t...
Dynamic reconstruction of hydrogen-bond networks in N,N-dimethylformamide–water system revealed by 2D correlation Raman spectroscopy
N,N-dimethylformamide (DMF)–H2O binary solutions exhibit complex hydrogen bond (HB) network dynamics due to the dual hydrophilic–hydrophobic properties of DMF, with their underlying molecular mechanis...
First-principles insights into Si substitution effects in Sm2(Fe,Si)17Cx magnet
The partial substitution of Fe by Si enhances the phase stability of Sm2Fe17Cx magnets with x > 1.0. We elucidate the Si-substitution scheme and its impact on phase stability and magnetic prope...
Simple model for realizing coherent ergotropy in open quantum systems
The advantage of quantum heat engines turns out to be the ability to utilize the quantum resources, such as the quantum coherence, which is, however, suppressed by the irreducible thermal dissipation...
Unveiling the projection nature of solvation interactions yields a robust PMPA-MD method for efficient modeling of liquid-phase reactions: A case study on H2PtCl6 hydrolysis
While practically essential yet technically challenging, the lack of understanding of the nature of solvation interactions hinders the development of accurate and universal simulation methods for liqu...
Publisher’s Note: “Reducing weighted ensemble variance with optimal trajectory management” [J. Chem. Phys. 164, 094110 (2026)]
Liquid–vapor critical behavior of the TIP4P/2005 water model: Effects of NaCl solutes and hydrophobic confinement
The liquid–vapor critical behavior of water is strongly influenced by both ionic solutes and confinement. Molecular dynamics simulations of aqueous NaCl solutions using the TIP4P/2005 water model and...
Photon entanglement-enhanced multidimensional spectroscopy of exciton correlations in photosynthetic aggregates
Nonlinear spectroscopic techniques using entangled photon pairs can provide an opportunity to exploit non-classical correlations encoded in two-photon wave functions to manipulate two-exciton wave fun...
Regulatory mechanisms of the charge-transfer-state-mediated singlet fission by an optical cavity
We utilize an accurate, fully quantum multiple Davydov ansatz method to numerically elucidate the regulatory mechanisms governing charge-transfer-state-mediated singlet fission under the influence of...
Non-monotonic energy dependence of vibrational quenching in I(2 <i>P</i> 3/2) + HBr( <i>X</i> 1Σ+) collisions: Roles of transition-state topology and nonadiabatic effects
Quasi-classical trajectory and trajectory surface hopping calculations on the I(2P3/2) + HBr(X1Σ+) system reveal a pronounced non-monotonic energy dependence of the vibrational quenching cross section...
Medium-range ordering of interfacial water at charged clay interfaces: From layering to network connectivity
The microscopic structure of water at charged mineral–electrolyte interfaces governs a wide range of physicochemical properties yet remains elusive beyond molecular densities and orientations. Using m...
Acid-induced acceleration of kinetics and dynamics during thermal gelation of egg yolk
The effect of lowered pH on the thermal gelation behavior of hen egg yolk was investigated over the temperature range of 58–72 °C using low-dose X-ray photon correlation spectroscopy in ultra-small-an...
The ground and low-lying electronic states of OsO
The significant electron correlation and relativistic effect in the 5d transition atoms lead to a complex electronic structure of their compounds. Even for the osmium monoxide (OsO) molecule, the grou...
High-resolution photoelectron imaging, photodetachment spectroscopy, and the dipole-bound state of the 2,3-difluorophenoxide anion
Fluoroaromatic compounds play an important role in material chemistry, where the fluorine substituents can strongly influence molecular stability and polarity. The 2,3-difluorophenol is a valuable pre...
Identifying structural and dynamic features of proteins for machine learning models that predict rates of energy transfer
The flow of vibrational energy in proteins is mediated both by protein structure and structural fluctuations. However, detailed information about contributions of physical properties that mediate ener...
Resolving solvent effects and intersystem crossing in 2′-deoxy-5-formylcytidine: The pivotal role of the emissive nπ* state revealed by femtosecond broadband fluorescence, transient absorption, and theoretical study
2′-deoxy-5-formylcytidine (5fodCyd) is a key epigenetic intermediate in DNA de-methylation and is implicated in cellular responses to oxidative stress, primarily due to its ultrafast intersystem cross...
Threadings of interlocked ring polymers in melts
Topology and topological effects play a key role in the conformational and dynamic properties of polymer chains in varying situations. Among others, threading in ring polymers emerges as a unique topo...
Probing component segregation and anisotropy for co-deposited glasses of TCTA and Ir(ppy)3 by GIWAXS
Vapor-deposited glasses of organic semiconductors are frequently used as active layers for organic luminescence devices, such as organic light-emitting diodes. Although it is well known that the aggre...
Out-of-time-order correlators bridge classical transport and quantum dynamics
The out-of-time-order correlator (OTOC) has emerged as a central tool for quantifying decoherence across wide-ranging physical platforms. Here, we demonstrate its direct measurement in a classical ens...
Electronic-state-resolved master equation study of energy transfer and electron-impact chemical kinetics in the nitrogen system
This work presents a detailed investigation of electronic energy transfer mechanisms and electron-impact-induced chemical kinetics in nitrogen systems using an electronic-state-resolved master equatio...
Capture of the steric trap state in azobenzene MOF thin films using femtosecond transient absorption spectroscopy
Azobenzene-based metal-organic frameworks (MOFs) are generally used as photoswitches for gas separation, drug transportation, and other functions. The photoswitching function of these materials is mai...
Time-resolved non-contact THz diagnostics of impurity state in different sulfur-implanted/laser-annealed silicon samples
An optical pump/terahertz probe method was utilized to evaluate the active impurity concentration and structural state in the sulfur-implanted (1018–1021 cm−3) surface layers of the crystalline silico...
Thermal and vibronic effects on the absorption spectra of II–VI quantum dots: Atomistic origins of the Urbach tail
Explicit treatments of exciton–phonon coupling and ensemble averaging are often neglected in computational studies of nanocrystal optical properties. Here, we present a simple harmonic approximation f...