The Journal of Chemical Physics
Articles in this Issue
Quantum dynamics of a two-dimensional model in a microcavity: Polaritonic states of the Hénon–Heiles system
Chemistry under the conditions of vibrational strong coupling has recently attracted major attention from different experimental and theoretical groups alike. In particular, low-dimensional model syst...
Water ice formed by vapor deposition and liquid aerosol injection: A comparison study using reflectance absorption infrared spectroscopy
Low temperature water ices (90–165 K) were produced via flash freezing during liquid aerosol injection (LAI) or vapor deposition (VD). The infrared spectral shapes of the O–H stretch at 3 μm (3300 cm−...
Extending Badger’s rule. II. The relationship between energy and vibrational spectra in hydrogen bonds
We describe the energetic–spectral relationship between the energy of a hydrogen bond (EHB) and the redshift in the vibrational frequency of the covalent hydrogen bond donor (ΔωHB). The relationship w...
Characterization of the hemithioindigo photoswitch and its derivatives with x-ray photoabsorption and photoemission spectroscopies
In this study, we investigate the electronic structure of hemithioindigo–hemistilbene (HTI) photoswitches and their functionalized derivatives, HTI-OMe and HTI-SMe, using x-ray photoemission spectrosc...
Dissipative engineering with strong light–matter coupling for optimized photo-oxidation suppression in organic chromophores
This work addresses the critical challenge of dye molecule oxidation and its impact on device stability by investigating the suppression of photobleaching through engineering the chromophore’s surroun...
The role of quantum vibronic effects in the spin polarization of charge transport through molecular junctions
The connection between molecular vibrations and spin polarization in charge transport through molecular junctions is currently a topic of high interest, with important consequences for a variety of ph...
Hybridization and coherence in subshell differential intercluster plasmonic decay in Na20<i>@</i>C240
We study the ground state structure and aspects of photoionization dynamics of the Na20@C240 endofullerene. The structure shows effects from the electronic coupling between the nested cluster and the...
Specific heat anomalies and local symmetry breaking in (anti-)fluorite materials: A machine learning molecular dynamics study
Understanding the high-temperature properties of materials with (anti-)fluorite structures is crucial for their application in nuclear reactors. In this study, we employ machine learning molecular dyn...
Evaluation of the electron affinity of substituted 9,10-anthraquinones using molecular anion lifetime data
The dissociative electron attachment (DEA) of anthraquinone (AQ) derivatives, namely, 9,10-AQ (I), 1,4-AQ (II), 1-(methylamino)-9,10-AQ (III), 1-(3-methoxyphenoxy)-9,10-AQ (IV), and 1,8-bis(benzamido)...
Sum-frequency vibrational specstrocopy of the bending mode of water at interfaces
We apply the mixed quantum/classical method and neural network-based molecular dynamics simulations to investigate sum-frequency vibrational spectroscopy (SFVS) of the bending vibration of the interfa...
Effect of hard confinement on the phase state and dynamics of 1-propanol/water mixtures
1-propanol/water mixtures are structurally and dynamically heterogeneous over several length and time scales. Their phase diagram comprises liquid droplet phases of 1-propanol or water, as well as cry...
An efficient method for coupled rotation and torsion of oriented AXn1–BYn2 molecules with application to BF2BCl2
A new and concise method to obtain the eigenvalues and eigenfunctions of a two-dimensional rotational–torsional Hamiltonian with correct boundary conditions is proposed for oriented AXn1-BYn2 type mol...
Performance of a Brownian information engine through potential profiling: Optimum output requisites, heating-to-refrigeration transition, and their re-entrance
Brownian information engine (BIE) harnesses the energy from a fluctuating environment by utilizing the associated information change in the presence of a single heat bath. The engine operates in a spa...
Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations
Nuclear quantum effects (NQEs) significantly influence the properties of water, including its structure, dynamics, and phase behavior. While their impact on bulk water has been extensively studied, th...
Particle dynamics in biconical cavities: First-passage, direct-transit, and looping time distributions
Earlier, we analyzed the effects of monotonically changing entropy potentials imposed by expanding or narrowing tubes on particle diffusion in such tubes [Berezhkovskii et al., J. Chem. Phys. 147, 134...
Phase transition of a chiral molecular model over the complete graph
This paper presents a mean-field approximation of the two-dimensional lattice chiral molecular model introduced by Lombardo et al., Proc. Natl. Acad. Sci. U. S. A. 106(36), 15131–15135 (2009) and simp...
Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange
For molecules and solids, we developed efficient MPI-parallel algorithms for evaluating the second-order exchange (SOX) term with bare, statically screened, and dynamically screened interactions. We e...
The chemical reaction critical point exponent
The principle of critical point universality is thought to govern critical phenomena in systems as disparate as ferromagnets, pure fluids, and binary liquid mixtures exhibiting a miscibility gap endin...
Activated electron transfer at zero reorganization energy induced by a fluctuating donor–acceptor coupling
We study analytically and numerically a rate model for donor-to-acceptor charge transfer in the case of a fluctuating donor–acceptor coupling and of zero reorganization energy. The model applies to si...
Resonances of recurrence time of monitored quantum walks
The recurrence time is the time a process first returns to its initial state. Using quantum walks on a graph, the recurrence time is defined through the stroboscopic monitoring of the arrival of the p...
The quantum origin of magnetic coupling in molecular crystals for spintronics
Organic-based magnetic materials have attracted significant attention in recent years, particularly in the domain of spintronics. However, in order to realize viable spintronic-based technologies, hig...
A promising statistical approach for studying the collisional excitation induced by CO: Application to the CS–CO system
The calculations of rate coefficients for the interpretation of molecular spectra are a recognized computationally expensive task. This is particularly true for media like comets, where the dominant s...
Temperature dependence in the NEXAFS spectra of protonated and deuterated <i>N</i>-hexacontane isotopologues
This paper examines the temperature dependence of the Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra of protonated and deuterated n-hexacontane isotopologues. We observe a distinctive low-...
Angular distributions of single-photon and above-threshold detachment of sulfur hexafluoride anions in femtosecond laser fields
We experimentally investigate the photodetachment of sulfur hexafluoride anions (SF6−) in 400 nm 35 fs laser fields using a home-built mass-selective anion source combined with electron velocity map i...
On the functional dependence of transition-potential coupled cluster
Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods ha...