The Journal of Chemical Physics
Articles in this Issue
Connecting shear thinning and dynamic heterogeneity in supercooled liquids by localized elasticity
Supercooled liquids exhibit complicated dynamical behaviors: At the microscopic level, the dynamics is heterogeneous spatially, known as dynamic heterogeneity. At the macroscopic level, the shear visc...
Exact factorization ansatz of the ground state many-body wave function: A case study of quartic potential problem
We propose an explicit factorized formula for the ground state many-body wave function of a model quartic potential problem in two and three dimensions, using our recently developed method for solving...
Chitosan-doped graphene oxide complementary memristor enabling 1T1R gate selector for sustainable electronics
Memristors are promising for next-generation non-volatile memory and neuromorphic computing due to resistive switching (RS) behavior. Here, we demonstrate a chitosan-doped graphene oxide memristor wit...
Backscattering of Li+ ions from MoS2: Probing charge transfer through experiment and theory
We present a combined experimental and theoretical study of charge exchange dynamics in low-energy Li+ collisions with a MoS2 surface, focusing on the neutralization of backscattered projectiles. Usin...
Non-collinear ferroelectric H2O ice VIII
We present a non-collinear ferroelectric phase of ice VIII (space group Iba2). This non-collinear ferroelectric phase should be an important base together with the anti-ferroelectric (I41/amd) and the...
Dynamic and thermodynamic origins of non-equilibrium phase transitions in infectious disease networks
Understanding the mechanisms driving phase transitions in epidemic dynamics is essential for predicting and controlling infectious disease outbreaks. In this study, we apply the landscape and flux fra...
Water under hydrophobic confinement: entropy and diffusion
The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by t...
Incorporating local step-size adaptivity into the no-U-turn sampler using Gibbs self-tuning
Adapting the step size locally in the no-U-turn sampler (NUTS) is challenging because the step-size and path-length tuning parameters are interdependent. The determination of an optimal path length re...
Optimizing machine learning interatomic potentials for hydroxide transport: Surprising efficiency of single-concentration training
We investigate the transferability of machine learning interatomic potentials across concentration variations in chemically similar systems, using aqueous potassium hydroxide solutions as a case study...
Analyzing the internal interface in localized high-concentration electrolytes
We present molecular dynamics simulations on localized high-concentration electrolytes (LHCE) based on the conducting salt lithium bis(fluorosulfonyl)imide (LiFSI) or lithium bis(trifluoromethanesulfo...
Influence of vibrational motion and temperature on interatomic Coulombic electron capture
Interatomic Coulombic electron capture (ICEC) is an environment-mediated process in which a free electron attaches to a species by transferring excess energy to a neighbor. While previous theoretical...
Exploring the role of chaos in model recollision processes
The physics of particle recollisions offers a window into the complex dynamics of interactions between charged particles and external fields. While simple classical models often describe these recolli...
Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer model
We investigate the spectral features of Action-2D Electronic Spectroscopy (A-2DES) using a molecular dimer model across different regimes of excitonic coupling. By explicitly including a second-excite...
Analyzing energy transfer with density-functional theory in real time: Time scales for the energy transfer between B850 bacteriochlorophylls
We present techniques that allow for predicting energy transfer in multichromophoric systems based on density-functional-theory calculations in real-time. Our work respects that the time-dependent den...
Terahertz spectroscopy study of the confining potential for methane in the endofullerene CH4@C60
We used terahertz spectroscopy to study the non-covalent interaction between CH4 and the confining fullerene cage in endofullerene CH4@C60. The temperature dependence of the THz absorption spectra of...
Partitioning the electronic wave function using deep variational Monte Carlo
We propose a novel wave function partitioning method that integrates deep-learning variational Monte Carlo with ansätze based on generalized product functions. This approach effectively separates elec...
Ionization-driven collapse of xenon and argon foams in superfluid helium droplets
The electron diffraction studies of neutral and ionic rare gas clusters formed within superfluid helium droplets reveal several notable findings. Under various doping conditions and droplet sizes rang...
Intersystem crossing in the molecular channel of ammonia photodissociation manipulated by an external laser field
Conical intersections (CIs) play an important role in photochemistry, allowing for ultrafast radiationless decay in processes such as photodissociation. In addition to these natural CIs, an external e...
The coadsorption of chlorine and oxygen on Ag(111): Detection of electrophilic oxygen in the ClO and ClO3 quasimolecules
The coadsorption of chlorine and oxygen on the Ag(111) surface has been studied with low-temperature scanning tunneling microscopy in combination with density functional theory (DFT) calculations. The...
Single-atom catalysts based on one-dimensional metal porphyrin chains toward oxygen reduction reactions
Single-atom catalysts has emerged as a groundbreaking concept in catalysis, where individual metal atoms are anchored on supports such as carbon-based materials, oxides, or nitrides, serving as isolat...
The microcanonical Lindemann mechanism for unimolecular reactions
The microcanonical analog of the Lindemann mechanism for unimolecular reactions, or microcanonical Lindemann mechanism (MLM), is discussed. The mechanism makes explicit a central role of intramolecula...
Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components
Symmetry-adapted perturbation theory (SAPT) is a valuable theoretical technique useful in quantifying intermolecular interaction energies in terms of four physically meaningful components: electrostat...
Tunable interfacial thermal conductance in graphene/germanene van der Waals heterostructure using an optimized interlayer potential
Accurately modeling interfacial thermal transport in van der Waals heterostructures is challenging due to the limited availability of interlayer interaction potentials. We develop a pairwise interlaye...
On the anomalous behavior of aqueous solutions: Rigorous formal results and the unraveling of their microstructural origin
We unravel the formal, unambiguous relationships between the evolution of the solute-induced perturbation of the solvent environment and the consequent macroscopic manifestation of the anomalous (aka...
The effect of acceptor–donor–acceptor molecule bending on the symmetry breaking charge transfer and transition dipole moment
This study investigates the influence of molecular bending on excited-state symmetry-breaking charge transfer (SBCT) and transition dipole moments (TDMs) in donor–acceptor (A–D–A/D–A–D) systems with i...