The Journal of Chemical Physics
Articles in this Issue
Theoretical investigation on the conformation of polymer brushes in mixtures of binary solvents
Polymer brushes are extensively used in various applications, such as antifouling coatings and biomedical sensors. Mixed solvents entail versatile regulations on the conformation of polymer brushes. T...
UV-photoelectron spectroscopy and MS-CASPT2/CASSCF study of the thermolysis of azidoethyl-methyl sulfide: Characterization and mechanism of the formation of <i>S-</i>methy<i>l-N-</i>sulfenylethanimine
The thermal decomposition of azidoethyl methyl sulfide was studied by real-time UV-photoelectron spectroscopy (UV-PES) at temperatures ranging from 773 to 1023 K. Different ionization energies were ob...
Magnetoelectric interferences of the dipolar interactions in chiral molecules
If a chiral molecule has a permanent electric dipole moment μe and a system of three nuclear spins coupled by dipole interactions, a suitable combination of external electric E and magnetic B fields c...
The influence of surface coating on PFAS filter performance
Novel molecules containing a silane anchor, a hydrocarbon segment, and a polyethylene glycol (PEG) head have been developed to functionalize membranes for capture of per and poly-fluoroalkyl species (...
On the growth rate of ices: Effect of pressure and ice phase
Ice, the solid phase of water, can adopt a wide range of structures, making it of interest from both fundamental and applied perspectives. In this study, we used molecular dynamics simulations to comp...
Femtosecond x-ray photon correlation spectroscopy enables direct observations of atomic-scale relaxations of glass forming liquids
Glass-forming liquids exhibit structural relaxation behaviors, reflecting underlying atomic rearrangements on a wide range of timescales and playing a crucial role in determining material properties....
Atomic deuterium bonding to multi-walled carbon nano tubes
Atomic deuterium adsorption on multi-walled carbon nanotubes (MWCNTs) has been achieved with a high deuteration level (≃70% of deuterated carbon atoms), and studied using complementary spectroscopic t...
Revealing the role of local octahedral distortions in hybrid halide perovskites through physical-informed data-driven machine learning
Data-driven material designs often encounter challenges from small and imbalanced datasets. The complex structural and physicochemical properties of hybrid halide perovskites, coupled with these limit...
A phase-field model for solutions of DNA-made particles
We present a phase-field model based on the Cahn–Hilliard equation to investigate the properties of phase separation in DNA nanostar systems. Leveraging a realistic free-energy functional derived from...
The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model
We present a generalization of the Linear Response Elimination of the Small Component (LRESC) formalism for the calculation of the nuclear magnetic shielding tensor, extending the method to account fo...
Quantum algorithm for the simulation of non-Markovian quantum dynamics using Feynman–Vernon influence functional
In this work, we developed a quantum algorithm for the simulation of non-Markovian quantum dynamics based on the Feynman–Vernon’s path integral formulation. The algorithm performs the full path sum an...
On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction
Pressure-induced nitrogen-rich GeN20 with pentazolate units
Polynitride compounds have recently attracted great attention because of their unique properties, including exotic nitrogen motifs and high energy densities. Among them, metal-bearing nitrogen-rich co...
Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds
Photochemistry of aromatic compounds has attracted significant interest for their distinctive excited-state behavior and potential applications as energy materials. Isoelectronic atomic substitution,...
<tt>MDRefine</tt>: A Python package for refining molecular dynamics trajectories with experimental data
Molecular dynamics (MD) simulations play a crucial role in resolving the underlying conformational dynamics of molecular systems. However, their capability to correctly reproduce and predict dynamics...
Photoelectron and photodetachment spectroscopy of cryogenically cooled 2-anthrolate anion
Polycyclic aromatic hydrocarbon (PAH) molecules and radicals play important roles in astrochemistry and atmospheric chemistry. These species exhibit complicated electronic structures and photophysics,...
Calculations of pathways of precise P incorporation into chlorinated Si(100) surface
The precise incorporation of a phosphorus atom into a silicon surface is essential for the fabrication of nanoelectronic devices in which the active area is formed from single impurities. The most acc...
Explicitly accounting for background charges in a fast multipole method to simulate periodically replicated non neutral microscopic systems
We present two schemes coupling a Fast Multipole Method (FMM) (devoted to standard and polarizable force fields) and an approach to explicitly account for uniformly distributed background charges to s...