The Journal of Chemical Physics
Articles in this Issue
Rotational spectroscopy of 1,2-dihydronaphthalene, 1,4-dihydronaphthalene, and 1,2,3,4-tetrahydronaphthalene
The rotational spectra of 1,2-dihydronaphthalene (1,2-DHN), 1,4-dihydronaphthalene (1,4-DHN), and 1,2,3,4-tetrahydronaphthalene (1,2,3,4-THN) were measured and analyzed. A single conformation was dete...
Theoretical study of the excited states of NeH and of their non-adiabiatic couplings: A preliminary for the modeling of the dissociative recombination of NeH+
Potential energy curves and matrix elements of radial non-adiabatic couplings of the 2Σ+ and 2Π states of the NeH molecule are calculated using the electronic structure package MOLPRO, in view of the...
Prediction of adsorption energies of CmHnOp (m ≤ 2, n ≤ 6, p ≤ 2) on transition metals and alloys with machine learning methods
Metal-based catalysts are widely used in many kinds of reactions, including the hydrogenation of CO2 to alcohols. Adsorption energies of key intermediates have often been used as descriptors in high-t...
Kinetic frustration enables single-molecule computation
A fundamental challenge in physical systems is implementing computation at the microscopic scale where thermal fluctuations dominate. While biological systems achieve this through complex molecular ne...
Slow and fluctuating dynamics in high concentration BSA protein solutions
We present a study on globular bovine serum albumin (BSA) protein solutions using particle tracking microrheology and dynamic light scattering over a wide concentration range (1–55 g/dl). We measured...
Sn9C15 monolayer with desirable bandgap, high carrier mobilities, and broadband light absorption for photovoltaic devices
Two-dimensional carbon-based materials show considerable promise for applications in a wide range of fields, including aerospace, energy storage, and catalysis, due to their great advantages of abunda...
Ion velocity map imaging study of the charge transfers from N2+/N+ to H2O
Considering important roles of ion–molecule collision in planetary atmospheres, here we investigate the charge transfer dynamics of N2+/N+ + H2O → N2/N + H2O+ in the collision energy range of 0.42–2.0...
Spontaneous single-molecule dissociation in infrared nanocavities
Ultrastrong light–matter interaction with molecular vibrations in infrared cavities has emerged as a tool for manipulating and controlling chemical reactivity. By studying the wavepacket dynamics of a...
Efficient dynamical field-theoretic simulations for multi-component systems
Understanding the phase behavior and dynamics of multi-component polymeric systems is essential for designing materials used in applications ranging from biopharmaceuticals to consumer products. While...
Tuning configurations and orbitals of vanadyl phthalocyanine on transition metals via surface alloy effect
Fabrication of well-ordered molecular films and further tuning their structural and electronic properties is crucial in enhancing the performance of the on-based organic devices. Herein, by high-resol...
Erratum: “Sequence dependence of critical properties for two-letter chains” [J. Chem. Phys. 160, 234902 (2024)]
Optical-cavity manipulation strategies of singlet fission systems mediated by conical intersections: Insights from fully quantum simulations
We offer a theoretical perspective on simulation and engineering of polaritonic conical-intersection-driven singlet-fission (SF) materials. We begin by examining fundamental models, including Tavis–Cu...
Flexocatalysis: Regulating peroxymonosulfate activation by flexoelectricity
Challenges related to energy shortages and environmental pollution are driving extensive research in catalysis. Flexocatalysis, which extends flexoelectricity to mechanocatalysis, is a promising mecha...