The Journal of Chemical Physics
Articles in this Issue
Models for polymer dynamics from dimensionality reduction techniques
Polymer dynamics is analyzed through the lens of linear dimensionality reduction methods, in particular principal and time-lagged independent component analysis (tICA). For a polymer undergoing ideal...
Control simulations of many-body quantum systems by a synergism of discrete real-time learning and optimal control theory
We present a self-consistent algorithm for optimal control simulations of many-body quantum systems. The algorithm features a two-step synergism that combines discrete real-time machine learning (DRTL...
Comparing abstraction and exchange channels in the H + HBr reaction: A stereodynamical control perspective
This study investigates the stereodynamical control of the H + HBr (v = 0, j = 1) reaction within 0.01–1.50 eV collision energy using the time-dependent wave packet method. The key findings reveal a c...
Femtosecond-laser-induced optical confinement with ping-pong motion
We introduce a novel method using a kilohertz (kHz) amplified 800 nm laser for the first experimental confinement of microparticles within a single beam. This study demonstrates that high-energy kHz p...
Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments
We introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor n...
Native crystal growth in 60 nm Sb2S3 amorphous film: A joint microscopy–calorimetry study
Joint direct microscopy–calorimetry measurements of crystal growth were performed for a 60 nm amorphous Sb2S3 film deposited either on a Kapton foil or on a soda-lime glass. Calorimetric crystallizati...
Dynamics of polymer rings: The Rouse ring chain with attractive harmonic potential of spherical symmetry
The static and dynamic properties of a cyclic Rouse chain modified by the introduction of an effective, spherically symmetric, attracting potential of entropic nature are studied. It is shown that a r...
Erratum: “A basis-free phase space electronic Hamiltonian that recovers beyond Born–Oppenheimer electronic momentum and current density” [J. Chem. Phys. 162, 144111 (2025)]
Strain-induced instabilities of graphene under biaxial stress
The mechanical properties of graphene are investigated using classical molecular dynamics simulations as a function of temperature T and external stress τ. The elastic response is characterized by cal...
Bridging electrostatic screening and ion transport in lithium salt-doped ionic liquids
Alkali salt-doped ionic liquids are emerging as promising electrolyte systems for energy applications, owing to their excellent interfacial stability. To address their limited ionic conductivity, vari...
Cationic, anionic, and global dynamics in 1-hexyl-3-methylimidazolium halide supercooled ionic liquids studied by 1H and 35Cl magnetic resonance and oscillatory shear rheology
The dynamics of the different constituents of the ionic liquid 1-hexyl-3-methylimidazolium chloride (HmimCl) is investigated using nuclear magnetic resonance including chlorine relaxometry, line shape...
Sub-1 cm−1 high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS) with significantly improved sensitivity and signal-to-noise ratio (SNR)
Sum-frequency generation vibrational spectroscopy (SFG-VS) has been well-established as a unique spectroscopic probe to interrogate the structure, interaction, and dynamics of molecular interfaces, wi...
Rethinking the Kohn–Sham inverse problem
Density functional theory (DFT) is a cornerstone of modern electronic structure theory. In the Kohn–Sham scheme, the many-electron Schrödinger equation is replaced by a set of effective single-particl...
Adversarial training for dynamics matching in coarse-grained models
Molecular dynamics simulations are essential for studying complex molecular systems, but their high computational cost limits scalability. Coarse-grained (CG) models reduce this cost by simplifying th...