The Journal of Chemical Physics
Articles in this Issue
Phase-space sampling of propagated wavefunctions
We propose propagated Wigner sampling as a method for transitioning from quantum dynamics to more approximate mixed quantum–classical trajectories. The initial dynamics is propagated quantum mechanica...
Nuclear-spin statistical weights from Young diagrams
Nuclear-spin statistical weights and selection rules in molecular spectroscopy are governed by the permutation symmetry of identical nuclei, although rigid and semi-rigid molecules typically realize o...
Starting from the amorphous ground state: Linking landscape thermodynamics to slow dynamics and crossover
A microscopic understanding of low-temperature thermodynamics and its relation to dynamical features, such as a fragile-to-strong crossover (FSC) remains a central challenge in glass physics. Using sw...
Salt-independent counterion kinetics and sub-Poisson number fluctuations in B-DNA from microsecond molecular dynamics
Manning’s counterion condensation theory predicts a salt-independent condensed fraction for polyelectrolytes with charge density parameter ξ>1. While the thermodynamic aspects of this predictio...
How accurate are foundational machine learning interatomic potentials for heterogeneous catalysis?
Foundational machine-learning interatomic potentials (MLIPs) are being developed at a rapid pace, promising closer and closer approximation to ab initio accuracy. This unlocks the possibility to simul...
Intramolecular nuclear dynamics in intermolecular Coulombic electron capture
We present an analytical model for intermolecular Coulombic electron capture (ICEC), which includes the internal nuclear dynamics of the molecules involved. In ICEC, an electron attaches to an atom or...
Phase behavior, self-assembly, and interfacial tension of a dynamically linked polymer blend
Compatibilizing immiscible polymer blends is a challenge and a significant barrier to improving the recycling of polymers. Recent computational and experimental studies have demonstrated that the addi...
Accurate thermophysical properties of water using machine-learned potentials
Simulating water from first principles remains a significant computational challenge due to the slow dynamics of the underlying system. Although machine-learned interatomic potentials (MLPs) can accel...
Anomalous thermodynamic properties of water: What is wrong and/or missing in SAFT equations?
This work is motivated by a simple question: why have none of the Statistical Association Fluid Theory (SAFT)-type equations of state proposed for water so far—perturbation-like models with several ad...
Geometric thermodynamics in open quantum systems: Coherence, curvature, and work
We formulate a geometric framework for quasistatic thermodynamics in open quantum systems by parameterizing the dynamics on a control manifold. In the quasistatic limit, the system follows a manifold...
Ghost-mode filtered fluctuating lattice Boltzmann method
Fluctuating lattice Boltzmann solvers are widely employed to model mesoscopic fluid behavior in soft-matter systems, including colloidal suspensions and dilute polymer solutions. Despite their utility...
Mechanically interlocking cyclic star polymers quenches solvent-dependent properties
We simulate star polymers with cyclic arms formed via click reactions and study the effects of solvent quality on the resulting mechanical interlocking complexity and radius of gyration. We find that...
Modeling stochastic chemical kinetics on quantum computers
The Chemical Master Equation (CME) provides a highly accurate yet extremely resource-intensive representation of stochastic chemical reaction networks and their kinetics due to the exponential scaling...
All-electron quasiparticle self-consistent <i>GW</i> for molecules and periodic systems within the numerical atomic orbital framework
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implement...
Superhard porous carbon crystals derived from nanoporous ice frameworks
Porous carbon crystals are of great interest due to their high surface area and tunable porosity, which endow them with superior properties for a range of applications. The discovery of novel porous c...
Reconstruction of spin structures from topological charge distributions via generative neural network systems
Localized topological defects inherently possess a multiscale character. While their microstructure configuration depends on the specific physical system, their topological features and mutual interac...
Steady-state analysis of mean first-passage times with stochastic switching
One can find the mean-first passage time (MFPT) of a particle diffusing in a closed domain by solving the adjoint Smoluchowski equation with appropriate boundary conditions. An alternative approach to...
Multimer embedding for molecular crystals utilizing up to tetramer interactions
Molecular crystals possess a highly complex crystallographic landscape, which in many cases results in the experimental observation of multiple crystal structures for the same compound. Accurate resul...
Programmable SHG switching enabled by sliding ferroelectricity in bilayer MoS2
Achieving programmable second-harmonic generation (SHG) switching in two-dimensional materials is highly desirable for optical switching, communication, and information storage in next-generation inte...
Parity violation effects in helical osmocene: Theoretical analysis and experimental prospects
We present a computational investigation of the parity-violating contributions to the vibrational transitions and nuclear magnetic resonance shieldings of helical osmocene. A number of promising trans...
Electron transfer, diabatic couplings, and vibronic energy gaps in a phase space electronic structure framework
We investigate the well-known Shin–Metiu model for an electronic crossing, using both a standard Born–Huang (BH) framework and a novel phase space (PS) electronic Hamiltonian framework. We show that a...
Chain-length-dependent partitioning of 1-alkanols in raft-like lipid membranes
Although 1-alkanols are widely used as anesthetics and membrane-active agents, the molecular basis of their chain-length-dependent cutoff behavior remains unclear. Here, we perform extensive atomistic...
Molecular design of electrolyte additives for aqueous zinc-ion batteries via reinforcement learning and quantum chemistry calculations
The use of electrolyte additives is regarded as a cost-effective strategy to regulate the components of aqueous zinc-ion batteries (AZIBs) and to improve their overall electrochemical performance. Her...
Conductivity in Li-ion gel polymer electrolytes: Role of ultrafast solution dynamics and agreement between Onsager predictions and measurements
In this paper, we studied the role of ultrafast medium dynamics in determining the conductivity of a representative gel polymer electrolyte system composed of propylene carbonate, lithium perchlorate...
How back reaction, hydrogen transport, and capillarity control the performance of hydrogen release from liquid organic carriers
We derive a theoretical model to elucidate the inhibition of catalytic activity during the dehydrogenation of Liquid Organic Hydrogen Carriers (LOHCs). Within our model, we account for the reversible...