The Journal of Chemical Physics
Articles in this Issue
Adsorption of methanol on cationic cobalt clusters in the gas phase
Knowledge about the adsorption and activation of methanol on metal catalysts is essential to obtain insights into the conversion of methanol to sustainable chemicals. In this work, the adsorption of m...
Liouville-space response theory in the self-consistent field approximation
We present a second-quantization based Liouville-space formulation of response theory for non-eigenstates of unperturbed Hamiltonian in the single-determinant self-consistent field framework, where we...
High-energy irradiation of matrix isolated acetic acid yields a ·CH3⋯CO2 complex: A spectroscopic and <i>ab initio</i> study
The mechanism of the chemical transformations of isolated small organic molecules induced by high-energy radiation is of basic interest for astrophysics and astrochemistry. In this work, we first appl...
Rubber wear: Experiment and theory
We study the wear rate (mass loss per unit sliding distance) of a tire tread rubber compound sliding on concrete paver surfaces under dry and wet conditions, at different nominal contact pressures of...
Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation
FFLUX is a polarizable machine-learning force field that deploys pre-trained kernel-based models of quantum topological properties in molecular dynamics simulations. Despite a track record of successf...
Numerical methods for unraveling inter-particle potentials in colloidal suspensions: A comparative study for two-dimensional suspensions
We compare three model-free numerical methods for inverting structural data to obtain interaction potentials, namely, iterative Boltzmann inversion (IBI), test-particle insertion (TPI), and a machine-...
Constructing N, B co-doped carbon nanosheets with pyridine N–B sites for boosting sodium-ion storage
Carbonaceous materials have demonstrated extensive potential as anodes for sodium ion batteries (SIBs). Nevertheless, large-scale commercial use is severely hampered by the slow reaction kinetics and...
The Gibbs method extended to nanothermodynamics and exemplified by evaluations of the surface, line, and point excess energies for icosahedral metal nanoclusters
The Gibbs method of surface excesses was extended to nanosized objects and exemplified by evaluations of the specific (per unit area) surface excess energies of Ih nanoclusters of fcc metals (Ag, Au,...
Surface structures of gold epitaxial overlayers grown on Ag(111)
Surface reconstructions and electronic structures of Au thin films formed on the Ag(111) surface have been investigated using low-temperature scanning tunneling microscopy. We find that striped patter...
Low-frequency Raman signatures of transient polyamorphic situation in linezolid: A competition between conformational polymorphs
This paper reports two bimodal first-order transformations in the disordered form III of linezolid. The most notable result was the identification of a transient apparently amorphous state, different...
Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment
We report a quantum mechanical investigation of cold inelastic collisions between H and O2 (Ec ≤ 10 K) using a recently developed diabatic potential energy matrix for the lowest two 2A″ states coupled...
Relating stress fluctuations to rheology in model biopolymer networks
Cross-linked networks of semiflexible biopolymers are one of the essential building blocks of life as they are the scaffolds providing mechanical strength to biological cells to handle external stress...
Conformational fluxionality of long-chain alkene clusters in the gas phase evidenced from a combined experimental and theoretical approach
Clusters bound by weak, non-covalent forces, such as van der Waals interactions and hydrogen bonds, are ubiquitous in dilute media ranging from aerosols to molecular fluids and biological structures,...