The Journal of Chemical Physics
Articles in this Issue
Contact mechanics for layered materials: Rubber film on hard substrate
I consider the contact mechanics for a layered material, consisting of an elastically soft film glued to a hard substrate. I calculate the area of real contact for surfaces with fractal-like roughness...
The bond capacity electronegativity equilibration charge model (EEQBC) for the elements <i>Z</i> = 1–103
The accurate and efficient assignment of atomic partial charges is crucial for many applications in theoretical and computational chemistry, including polarizable force fields, dispersion corrections,...
Solvent-induced transformations of assemblies of structured ionizable block co-polymers
Micelles formed by ionizable co-polymers are governed by both van der Waals and electrostatic forces. Slight tweaking of the solvent characteristics often drives large structural transformations. Here...
Characteristics of photoemission from radiative and sub-radiative localized surface plasmons in metal nanostructures
Revealing the mechanism of photoemission from plasmonic nanostructures that supports different localized surface plasmon modes is crucial for designing new ultrafast photoelectric cathodes, as well as...
Statistical mechanics of homologous pairing of long double-stranded DNA
The ability of homologous dsDNA to recognize and attract each other is a fundamental feature in DNA recombination and repair. A major unresolved question is how homologous genes initially locate and p...
Pure spin current modulation via Fano resonance in a copper-coordinated single-molecule junction
The generation of pure spin current is a highly sought-after objective in spintronics as it holds significant promise for enabling high-performance spintronic devices with low power consumption and hi...
Experimental and theoretical investigations on the vibrational and electronic spectra of 1,3-dibromobenzene
We report here a comprehensive spectroscopic study of the vibrational and electronic spectra of 1,3 dibromobenzene. The vibrational spectrum is studied using Fourier transform infrared and Raman techn...
Size-dependent wettability of carboxyl alkyl chain-modified gold nanoparticles
The wettability of organic ligand-capped metal nanoparticles plays a crucial role in determining their behavior in diverse applications, including protein adsorption, protein corona formation, cellula...
Minimal pole representation for spectral functions
Representing spectral densities, real-frequency, and real-time Green’s functions of continuous systems by a small discrete set of complex poles is a ubiquitous problem in condensed matter physics, wit...
Structural comparison of homomolecular systems on surfaces using a fingerprint-based method
This work presents an adaptation of the Smooth Overlap of Atomic Positions (SOAP) method to improve the efficiency of (dis)similarity quantification in homogeneous molecular (homomolecular) systems. S...
Modeling the impact of drug-nanocarriers in lipid membranes
A coarse-grained framework for molecular dynamics (CG-MD) simulations based on the MARTINI force field was developed to tackle interactions between ionic G5 dendrimers and nonionic Pluronic micelles w...
Additive strategy for nucleation pathway control based on the understanding of molecular size effect on crystallization
Understanding mechanisms involved in particle formation processes is crucial to effectively control crystalline particle characteristics. This study highlights the significant effect of slight changes...
Noncollinear generalization of nonlocal pure exchange–correlation functionals
We have recently proposed a method for extending collinear functionals to noncollinear functionals, referred to as the multicollinear approach. While previous studies have applied this method to local...
Theoretical investigation into the interaction mechanism of hexavalent americium with covalent organic framework (PyN-DAB)
The separation of radionuclide americium (Am) is a crucial challenge in the reprocessing of spent nuclear fuel, due to the complex speciation. Selective coordination of hexavalent americium [Am (VI)]...
Fast calculation of the permittivities of gold thin films in the frequency range of 0–6 eV
The permittivity tensor of gold nanofilms of different orientations and thicknesses in the frequency range of 0–6 eV is theoretically studied, revealing significant differences from the bulk gold perm...
Gold(I)–N–heterocyclic carbene hydration process; <i>ab initio</i>, DFT, and QM/MM molecular dynamics study
This study investigates the hydration reaction of a gold(I)–N-heterocyclic carbene [Au(I)–NHC] complex at both the quantum mechanical (QM) level and combined Quantum Mechanics/Molecular Mechanics (QM/...
Investigating ferromagnetic response in monolayer CVD grown MoS2 flakes using quantum weak measurement
We synthesize MoS2 atomic layer flakes at different growth conditions to tailor S-terminated and Mo-terminated edge defect states that are investigated for their ferromagnetic response. We leverage qu...
Uniaxial ordering by self-assembly of isotropic octahedral junctions
We demonstrate that isotropic octahedral (sixfold branched) junctions with three diagonal end point pairs of different colors almost inevitably form a macroscopic assembly of uniaxial order, exhibitin...
Experimental evidences for the correlation between chair-to-chair conversion and dynamic fragility in poly(cyclohexyl methacrylate)/hindered phenol blends
Polymers with cyclic or ring topologies are typically endowed with unusual molecular dynamics considerably different from their linear or branched counterparts. Here, the primary and secondary dynamic...
Isomers and band assignments in the cryogenic vibrational spectrum of the binary complex between water and protonated formic acid using two color, IR–IR photobleaching and H/D isotopic substitution
Protonated formic acid (PFA) is purported to be the active species in the catalytic activation of condensation reactions at the acidic interface of microdroplets. Here, we investigate the fundamental...
Dynamic fluctuations in a highly cross-linked polybutadiene rubber
Using a combined approach of different neutron scattering techniques that allows experimental separation of the self and collective dynamics, we investigated the various types of motion in a highly cr...
Static and dynamic theory of polarization under internal and directing electric fields: Fixed-charge and fixed-potential conditions
We present a continuum theory on statics and dynamics of polar fluids, where the orientational polarization p1 and the induced polarization p2 are governed by the Onsager directing field Ed and the Lo...
Brownian motion of snowman-shaped colloidal particles
We investigate the Brownian motion of isolated snowman-shaped particles consisting of pairs of large and small spheres by video microscopy. Our observations reveal that the particle exhibits varying d...
Higher order relationships in the canonical ensemble for local reactivity indices
In this paper, higher order relations derived from the canonical ensemble N,νr⃗ are presented in the framework of Density Functional Theory (DFT), with a focus on the Fukui function [f(r⃗)], dual desc...
Depicting a neoteric family of biocompatible ionic liquids: A look through a molecular dynamics prism
The organization of Ionic Liquids (ILs) at the nanoscale has been demonstrated to be invaluable knowledge to understand and even rationally develop novel applications. In this line, this work aims at...