The Journal of Chemical Physics
Articles in this Issue
Boltzmann subspaces in molecular junctions under a thermal bias
Single molecule junctions enable us to study molecules in new states far from equilibrium. In this work, we focus on molecules under a thermal bias imposed by coupling to two electrodes at different t...
Assembly of tubes in the stretching-dominated limit
Many biological and nanotechnological processes rely on the self-assembly of tubular structures. For this reason, theoretical models that offer insights into this process and ways to control its final...
<i>In operando</i> optical characterization of organic mixed ionic–electronic conductors for unraveling charge transport and doping dynamics—A perspective
Organic mixed ionic–electronic conductors (OMIECs) are a unique class of soft, conjugated polymeric materials. The simultaneous electronic and ionic transport of OMIECs enables a new type of device, n...
Drachmanization revisited
The key features of the Hiller–Sucher–Feinberg (HSF) and Drachman formalisms designed to improve the accuracy of expectation values of singular or strongly local operators computed with approximate wa...
Determining the <i>N</i>-representability of transition reduced density matrices
The N-representability problem of reduced density matrices represents a fundamental challenge in electronic structure theory. In this work, we focus on the N-representability of transition reduced den...
Role of quantum coherence in chirped dynamic nuclear polarization
Dynamic Nuclear Polarization (DNP) is transforming nuclear magnetic resonance and MRI by significantly enhancing sensitivity through the transfer of polarization from electron spins to nuclear spins v...
Large scale simulations of a detailed molecular model of seawater: Ionic conductivity and diffusion coefficients of CO2
Oceans are essentially an electrolyte solution. The experimental study of physical and chemical processes occurring in oceans remains challenging, so molecular dynamics simulations may be of great hel...
Embedded random phase approximation for magnetic systems: H2 dissociative adsorption on Fe(110)
The random phase approximation (RPA), a method for treating electron correlation, has been shown to be superior to standard density functional theory (DFT) approximations in numerous cases. However, t...
Challenges in the study of chemistry and photochemistry at air–water interfaces: Toward <i>in situ</i> monitoring of reaction kinetics with spectroscopic techniques
Air–water interfaces, including those on droplet surfaces, have been the subject of many recent experiments due to their propensity for unique chemistry. Here, an overview of some recent advancements...
Spectroscopic signatures of biexcitons: A case study in Ruddlesden–Popper lead-halides
Exciton–exciton interactions are fundamental to the light-emitting properties of semiconductors, influencing applications from lasers to quantum light sources. In this study, we investigate the spectr...
Ultrabroad resonance of localized plasmon on a nanoparticle coupled with surface plasmon on a nanowire enabling two-photon excited emission via continuous-wave laser
This study found that plasmonic hotspots (HSs) between silver nanoparticles (NPs) and silver nanowires (NWs) generated two-photon excited emissions, including hyper-Rayleigh, hyper-Raman, and two-phot...
Second roton feature in the strongly coupled electron liquid
We present extensive ab initio path integral Monte Carlo (PIMC) results for the dynamic properties of the finite temperature uniform electron gas (UEG) over a broad range of densities, 2 ≤ rs ≤ 300. W...
Adaptive excitation frequencies in simulations of resonance Raman spectra
Within the Born–Oppenheimer approximation, differences of the vibrational energies are often neglected compared to the electronic ones. This leads to the Placzek approximation and the coupled-perturbe...
Protein dimerization in 2D vs 3D: Geometric allostery enhances binding affinity
Dimerization underpins all macromolecular assembly processes, both on and off the membrane. While the strength of dimerization, KD, is commonly quantified in solution (3D), many proteins, such as the...
Radiation stability and defect characteristics of CsPbBr3 perovskite crystals for room temperature radiation detection
The radiation stability of CsPbBr3 perovskite crystals is essential for their utilization in radiation detection at room temperature. This study investigates the impact of high dose 60Co γ-ray irradia...
Effect of particle shape on stratification in drying films of binary colloidal mixtures
The role of particle shape in evaporation-induced auto-stratification in polydisperse colloidal suspensions is explored with molecular dynamics simulations of mixtures of spheres and aspherical partic...
Exploring the properties of light diatomic molecules in strong magnetic fields
In this study, we develop and implement a specialized coupled-cluster (CC) approach tailored for accurately describing atoms and molecules in strong magnetic fields. Using the open-source Ghent Quantu...
Experimental and theoretical study of highly excited states of the cesium dimer
In this work, we report the results of a combined ab initio and experimental investigation of highly excited Σg+1 and Πg1 states of the cesium dimer in a previously unobserved energy region of the mol...
Collision-induced spectroscopy and radiative association in microcavities
Polariton chemistry has emerged as a new approach for directing molecular systems via strong light–matter interactions in confined photonic media. In this work, we implement a classical electrodynamic...
Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory
This study employs modified Poisson–Boltzmann theory to systematically investigate the influence of zwitterionic osmolyte additives to an electrolyte solution on disjoining pressure and electric diffe...
Gravitational effect on the equilibrium contact angles of sessile droplets: Theory and simulations
This study extends the investigation of the wetting phenomenon to larger droplets on a smooth solid substrate, where gravitational effects become significant. We examine three distinct droplet geometr...
Quantification of the basis set error for molecules in strong magnetic fields and general orientation
The paper investigates the basis set incompleteness errors of the Hartree–Fock energies for molecules in extreme magnetic field strengths up to 5 B0 (≈106 T), considering electronic state, geometric s...
Ab <i>initio</i> molecular dynamics investigation on Zr corrosion in aqueous environments: The effects of temperature, boric acid, and alloying element Nb
A comprehensive investigation on Zr corrosion behavior in aqueous environments was implemented by using the ab initio molecular dynamics (AIMD) method, with a focus on the effects of temperature, bori...
r2SCAN+rVV10+U parameterization for 3d transition metal sulfides for thermochemistry
Transition metal sulfides play a critical role in energy storage, catalysis, and metallurgy. Here, we assess the predictive accuracy of density-functional theory with the r2SCAN functional for thermoc...
Characterizing the embedded states of a fluorescent probe within a lipid bilayer using molecular dynamics simulations
The physicochemical properties of lipid bilayers (membranes) are closely associated with various cellular functions and are often evaluated using absorption and fluorescence spectroscopies. For instan...