The Journal of Chemical Physics
Articles in this Issue
Submatrix and GPU-accelerated implementation of density matrix tight-binding
Effective single-particle theories, such as Hartree–Fock, density functional theory, and tight-binding, are limited by the computational cost of the self-consistent field (SCF) procedure, which typica...
Complete scaling theory applied to light scattering measurements of nitrobenzene + alkane liquid–liquid phase separation behaviors
Complete scaling theory expresses universal critical scaling fields as analytical combinations of all relevant experimental fields, both independent and dependent. Its utility has been demonstrated in...
Simulation of vibronic strong coupling and cavity-modified hydrogen tunneling dynamics
Polaritons have gained significant attention for the tantalizing possibility of modifying chemical properties and dynamics by coupling molecules to resonant cavity modes to create hybrid light–matter...
Line shape parameters of the first pure rotational R lines of CO in H2 baths down to a few kelvins
Line shape parameters of the first pure rotational R(j = 0 − 4) lines of carbon monoxide in hydrogen baths, between 1 and 500 K, have been calculated using the close coupling method. The theoretical t...
The role of confinement and surface charge on electrical and diffusio-osmotic conductivity of electrolyte solutions from <i>ab initio</i> methods
We perform extensive ab initio molecular dynamics simulations to compute transport properties of a KCl solution at high concentration using Green–Kubo relations based on Onsager’s system of linear equ...
Mechanism of ferromagnetism and valley properties in monolayer TiSeCl
We introduce a novel two-dimensional ferromagnetic valley material, TiSeCl, and confirm its potential to enable valley-related multichannel Hall effects within a stable two-dimensional ferromagnetic s...
A new form of particle number conserving fermionic coherent states for electronic structure theory and electron dynamics
We propose a new form of Particle Number Conserving Fermionic Coherent States (PNCFCSs) that provide an efficient basis for calculating electronic wave functions. We demonstrate that a simple algorith...
Characterizing the cage state of glassy systems and its sensitivity to frozen boundaries
Understanding the role that structure plays in the dynamical arrest observed in glassy systems remains an open challenge. Over the past decade, machine learning (ML) strategies have emerged as an impo...
Phonon-mediated relaxation in nanomaterials using Boltzmann transport equation by combining density functional theory based non-adiabatic molecular dynamics with many-body perturbation theory
Boltzmann transport equation (BE) is a potent approach to dynamics of a photoexcited (nano)material. BE collision integrals for different relaxation channels can be systematically computed using the K...
Intrinsic chiral discrimination via terahertz absorption circular dichroism
Identifying chiral molecules and accurately resolving their enantiomeric characteristics in the terahertz (THz) regime remains challenging due to intrinsically weak circular dichroism (CD) signals. Mo...
Modeling surface and line tensions of nanoconfined water using a single atomistic simulation
In this work, the liquid–vapor (γlv), solid–liquid (γsl), and solid–vapor (γsv) surface tensions, as well as the line tension (τ) of water confined between planar rigid walls modeled as graphene sheet...
Understanding energetics of bond formation and bond rotation with density functional theory and valence bond theory
Covalent bonding and noncovalent interactions are fundamental concepts in chemistry, biology, and related fields, yet the energetic factors driving bond formation and bond rotation remain a subject of...
Unraveling the chemical nature of hydrides on doped ceria catalysts
Surface hydrogen, especially hydrides (H−), can serve as key active species in heterogeneous catalysis, yet the fundamental understanding of their nature and reactivity remains elusive. In this study,...
Off the beaten (catalytic) path: Charting the mechanistic space of enzyme reactions
Do enzymes always follow a single linear path of catalytic steps? Or is the catalytic process more like a maze of forest trails? Enzyme mechanisms are typically presented as a linear (or circular) seq...
Twist–bend nematic phase and heliconical superstructures of thioether-linked liquid crystal dimers
The twist–bend nematic (NTB) phase, characterized by a spontaneously formed nanoscale heliconical superstructure from achiral liquid crystal (LC) dimers, represents a fundamental advance in soft matte...
Evidence for supramolecular dynamics of non-hydrogen bonding polar van der Waals liquids
Non-hydrogen bonding van der Waals liquids with dipole–dipole interactions are typically viewed as non-associative and not considered able to sustain large supramolecular structures. Combining broadba...
Publisher’s Note: “Modeling water using multipole response tensors fitted to the monomer geometry” [J. Chem. Phys. 163, 094103 (2025)]
Improved loss functions for machine-learned atomic potentials
Machine learning (ML) has become an invaluable tool across a wide array of domains in science as researchers find new ways to leverage its predictive power. This is especially true in chemistry, where...
A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency
In a recent paper [Pimentel and Mandelshtam, J. Chem. Phys. 162, 214101 (2025)], a novel approach for the rigidification of a molecular cluster was proposed, in which, starting with an all-atom (AA) p...
Effect of protein environment on the shape resonances of RNA pyrimidine nucleobases: Insights from a model system
In this work, we investigate the effect of an amino acid environment on nucleobase-centered anion radical shape resonances, using uracil as a model system for pyrimidine bases in RNA. Anionic uracil–g...
Beyond the Stokes shift: Quantifying excited-state symmetry breaking effects in steady-state spectra of quadrupolar molecules
We present an approach for modeling and interpreting the optical spectra of donor–acceptor aggregates, demonstrated on A–π–D–π–A/D–π–A–π–D systems with identical electron-donor (D) and electron-accept...
Scrutinizing oxygen isotope effects in liquid water with coupled cluster accuracy
Nuclear quantum effects significantly affect the properties of liquid water, in particular due to the quantum delocalization of protons, and differences between normal water (H2O) and heavy water (D2O...
Velocity map imaging studies of the ultraviolet photodissociation of methyl chloride
We report a high resolution velocity map imaging study of the ground state and spin–orbit excited Cl atoms and of vibrationally state selected CH3(v) fragments formed in the photodissociation of jet-c...
Manning-type potential induced by kink scatterings with phonons in molecular chains with hyperbolic double-well substrates
A rescaled Manning potential is obtained in the analysis of scatterings of small-amplitude excitations with a kink defect. The generic model is a nonlinear Klein–Gordon Hamiltonian describing a one-di...
Two packing pathways of Janus-like homopolymer-grafted nanoparticles at fluid–fluid interfaces
Polymer-grafted nanoparticles (PGNPs) assembled at fluid–fluid interfaces significantly reduce interfacial tension and effectively stabilize multiphase liquid systems. Understanding and actively contr...