The Journal of Chemical Physics
Articles in this Issue
Ionic liquid induced structural transformation in a copper-based MOF synthesis: Experimental and DFT investigations
The development of advanced materials for carbon management has driven significant interest in hybrid systems based on metal–organic frameworks (MOFs) and ionic liquids (ILs), owing to their tunable s...
N-component free energy lattice Boltzmann method with reduction consistency and global momentum conservation
We present a free energy lattice Boltzmann model capable, in principle, of simulating fluid systems with an arbitrary number of immiscible components. Our method is strictly reduction consistent, ensu...
Why projection-based WF-in-DFT cannot be exact, even with the exact exchange–correlation functional. Formal and practical sources of errors
We establish theoretical foundations for embedding a correlated wavefunction in an environment formed by Kohn–Sham orbitals. We show that introducing an approximation that equates two, in principle, d...
Exploration of rotational and vibrational stimulated Raman scattering in oxygen-filled fiber
Stimulated Raman scattering (SRS) is performed in pressurized oxygen (O2) within a nested antiresonant fiber (NARF) to investigate the interplay between rotational and vibrational SRS. In this work, t...
Broadband dielectric measurements of primary linear monohydroxy alcohols with microwave microfluidic spectroscopy
Dielectric spectroscopy can provide information about the relaxation dynamics and intermolecular interactions in fluids. The past century of research has resulted in many hypotheses about intermolecul...
Prospects for detecting UF6 hydrolysis intermediates by mass spectrometry, resonance Raman, and NQR spectroscopy
Simulations are performed to consider several spectrometric and spectroscopic candidates for elucidating the mechanism of the hydrolysis of uranium hexafluoride (UF6). This study is among the first to...
Spectral leakage and masking effects in the measurement of hyperuniformity
Disordered hyperuniformity is a recently discovered novel state of matter, characterized by a complete suppression of normalized infinite-wavelength density fluctuations as in perfect crystals and lac...
Pause and change point detection in single-molecule motor trajectories by BIC-based model selection
Detecting pause events in single-molecule trajectories is essential for extracting kinetic information but remains challenging in noisy measurements. Here, we present a pause-detection method based on...
Quantum dynamics of photoexcited charge transfer in bridge-mediated porphyrin–naphthalenetetracarboxylic dianhydride donor–acceptor system
Photoinduced charge transfer (CT) in donor–bridge–acceptor (D-B-A) systems is governed by the interplay between electronic coupling and vibronic interactions. Here, we investigated ultrafast CT dynami...
Nonequilibrium vibrational distribution and kinetics of OH chemiluminescence in the hydrogen–oxygen reaction
This paper describes a spectroscopic approach for studying the kinetics of the reaction H + O + M → OH(A2Σ+) + M (R1). Vibrational distributions of OH(A) produced during high-temperature reactions of...
Nitrogen-driven ferromagnetism and perpendicular magnetic anisotropy in two-dimensional transition-metal nitrides
Data-centric technologies demand energy-efficient, densely integrable spintronic building blocks, motivating the search for two-dimensional (2D) ferromagnets combining room-temperature Curie temperatu...
Virial stress in systems of active Brownian particles in the presence of translational and rotational inertia
We elucidate the stress in a system of active Brownian particles augmented with translational and rotational inertia (ABP+TRI). Stress tensors are derived for periodic systems as well as systems confi...
Molecular dynamics study of ice melting on a silver plate
Ice fall incidents, such as detached ice chunks from bridge stay cables, pose not only serious safety hazards to pedestrians and vehicles below but also significant serviceability issues, as bridge cl...
Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110)
In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities as a function of imp...
Population transfer in quantum <i>β</i> -Fermi–Pasta–Ulam–Tsingou chains with fixed ends
We perform a series of numerically accurate tensor-train (TT) simulations of population dynamics and energy transfer in quantum β-Fermi–Pasta–Ulam–Tsingou (FPUT) chains comprising 10 to 30 nonlinear o...
Simulating closed- and open-quantum photoinduced electron dynamics for time-resolved NEXAFS
We present a real-time method based on the propagation of the time-dependent Schrödinger equation in the space of electronic states to compute near edge x-ray absorption fine structure (NEXAFS) spectr...
Dissipative quantum geometric phase in the spin-boson system
We explore how the dissipative geometric phase evolves within the spin-boson model, focusing specifically on coupling to an Ohmic bath in the weakly coherent regime. To determine the non-unitary time...
Elucidating Au–C bonding via laser spectroscopy of gold monocarbide
Gold monocarbide (AuC) has been produced and characterized using laser spectroscopy, representing the first reported observation of AuC. We recorded the optical spectrum of gas-phase AuC between 400 a...
Laser-induced, blackbody-radiation-assisted rovibrational cooling of symmetric-top molecular ions: NH3+ and ND3+
Quantum-state preparation of molecular ions is a prerequisite for precision spectroscopy and controlled studies of cold ion–molecule dynamics. While such control has been extensively developed for dia...
Electronic structure and spectroscopy of ClSO+
Recent synchrotron photoionization mass spectrometry studies have identified ClSO+ as a prominent product in the VUV photochemistry of Cl2SO and revealed the vibronically structured near-threshold ion...
Negative ion formation from water molecule following absorption of vacuum ultraviolet light
Negative ion formations through ion-pair photodissociation or dissociative photoionization of H2O and D2O have been investigated by using an imaging technique in conjunction with the pulsed synchrotro...
Reduced dynamical maps in finite temperature vibronic coupling models via Choi matrices: Numerical methods and applications
We present a streamlined implementation of a computational framework for constructing and analyzing reduced dynamical maps for complex system–bath models at finite temperature. The methodology is base...
Cation/anion and monovalent/divalent selectivity in negatively charged nanopores: The effect of modeling the charged surface groups
The anomalous mole fraction effect (AMFE) is widely regarded as a hallmark of calcium vs monovalent ion selectivity in negatively charged pores. While AMFE is well understood in highly cation-selectiv...
Effect of ensemble averaging on Green–Kubo estimation of short-time stress relaxation modulus in all-atom molecular dynamics simulations of an unentangled polymer melt
Quantum tunneling on water. I. General framework for microdroplet redox chemistry
Microdroplet chemistry has emerged as a fascinating field. In particular, a plethora of unexpected oxidation and reduction reactions are observed at the air–water interface, with wide implications on...