The Journal of Chemical Physics
Articles in this Issue
Consequences of Kramers–Kronig relations on Kleinman antisymmetric spectral observables: Chiral-specific sum frequency generation spectroscopy
Investigating water structures at aqueous interfaces has been a central focus in the field of nonlinear surface spectroscopy over decades. This large body of work leads to a conclusion that asymmetric...
Equivariant machine learning of electric field gradients—Predicting the quadrupolar coupling constant in the MAPbI3 phase transition
We present a strategy combining machine learning and first-principle calculations to achieve highly accurate nuclear quadrupolar coupling constant predictions. Our approach employs two distinct machin...
A cautious user’s guide in applying HMMs to physical systems
Nature, as far as we know, evolves continuously through space and time. Yet, the ubiquitous hidden Markov model (HMM)—originally developed for discrete time and space analysis in natural language proc...
Magnetization reversal in TmCr1−xCoxO3 perovskite solid solutions studied by Monte Carlo simulations
In this work, we studied the magnetization reversal (MR) phenomenon in the perovskite solid solution TmCr1−xCoxO3, where magnetic Cr3+ ions were substituted by non-magnetic low-spin (LS) Co3+ ions. Ma...
The C60⋯piperidine complex: An excellent model system to evaluate computational methods for noncovalent interactions between fullerenes and saturated organic molecules
The five configurations of the complex between fullerene C60 and piperidine are bound mainly by C–H⋯C hydrogen bond, N–H⋯C hydrogen bond, C⋯N tetrel bond, lone pair⋯π interaction, and lone pair⋯σ inte...
ZnO quantum dot–molecule conjugates: Chemical interactions, charge dynamics, and spin polarization
Conjugates between molecules and quantum dots (QDs) have been explored for a range of potential applications from photocatalysis and photovoltaics to quantum information science technologies. A partic...
Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches
Two-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we develop and contrast tr...
Exploring crystallization pressure limits via molecular simulation
Crystallization pressure can cause significant damage to various materials, particularly cementitious materials and geomaterials. Understanding the mechanism behind this pressure is essential to prese...
Triggering the onset of thermoelectric performance in BiCuSeO oxychalcogenides: Activation from a low intrinsic carrier concentration via Cd doping
BiCuSeO oxychalcogenides are promising p-type thermoelectric (TE) materials, yet their TE efficiency is limited by an extremely low intrinsic carrier concentration of ∼ 1018 cm−3. In this study, it is...
Optimizing unitary coupled cluster wave functions on quantum hardware: Error bound and resource-efficient optimizer
In this study, we study the projective quantum eigensolver (PQE) approach, a hybrid quantum–classical algorithm that, by optimizing a unitary coupled cluster wave function, aims at computing the groun...
Photodissociation dynamics of energized H2COO: Formation of molecular products
The photodissociation dynamics of the smallest energized Criegee intermediate, H2COO, was characterized for vibrational excitation close to and a few kcal/mol above the barrier for hydrogen transfer....
Analytical models for coated plasmonic particles: Effects of shape and size-corrected dielectric function
Recently, modal expansion methods (MEMs) were developed to accurately predict the extinction and scattering spectra of bare and coated plasmonic particles. However, it remains uncertain whether the ac...
Mass-zero constrained molecular dynamics for electrostatic interactions
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are...
Dissociative photoionization of SF6 via the A/B 2T1u/2T2u ionic state using TPEPICO velocity map imaging and density functional theory calculations
Dissociative photoionization (DPI) of sulfur hexafluoride (SF6) is critical for understanding the related plasma etching processes in semiconductor manufacturing. In this study, we have investigated t...
Machine-learning interatomic potential for barium sulfide: From thermodynamic properties to crystal growth kinetics
We developed a neural network-based interatomic potential (DeePMD) for the semiconductor barium sulfide (BaS), trained on first-principles simulations of both the solid and liquid phases. Using molecu...
Conical intersections shed light on hot carrier cooling in quantum dots
Experimental observations of vibronic coherences in electronically excited colloidal semiconductor nanocrystals offer a window into the ultrafast dynamics of hot carrier cooling. In previous work, we...
The effect of the cryoprotectant dimethyl sulfoxide on water upon supercooling: A molecular dynamics study
We investigated a 10 wt. % aqueous solution of dimethyl sulfoxide (DMSO), a concentration widely used in cryopreservation, using molecular dynamics simulations to examine how DMSO modifies water struc...
Time-dependent density functional theory investigation of the formation of H3+ from alkanes
The formation of H3+ from ethane, propane, and butane dications was investigated with time-dependent density-functional theory simulations. This approach offers the benefit of simultaneously addressin...
The uncharted space of non-Hermitian solutions to the Hartree–Fock and Kohn–Sham equations
Many problems in physical chemistry involve systems that are coupled to an environment, such as a molecule interacting with an adjacent surface, possibly resulting in meta-stable molecular states wher...
Molecular insights into the growth/dissociation of CO2/CH4 mixed hydrate: Effects of temperature, addition of NaCl, and CO2
Recovering CH4 from hydrate reservoirs by injecting CO2 has the potential to mitigate climate change by sequestering CO2 in hydrate form. However, complete CH4 recovery via this route is impractical,...
Infrared light-responsive CuSbS2 optoelectronic artificial synapses enabling high-accuracy color image recognition and classification
Near-infrared (NIR) optoelectronic synaptic memristors, functioning as devices capable of realizing parallel information perception and memory, hold significant importance for the development of high-...
Banding and polarization in driven multistable materials
We study a disordered network of bistable bonds subjected to periodic strain. The model is inspired by experiments on crumpled sheets, and it features behaviors associated with glasses, including a co...
Modeling for nanoparticle-stabilized, robust small-domain bicontinuous emulsions
An ideal interfacial microreactor requires a large interfacial area and robust mechanical properties. Bicontinuous emulsion gels, facilitating reactions at the interface of immiscible fluids, are prom...
Optimal interface structure in anatase–rutile mixed TiO2 for enhanced charge separation and prolonged carrier lifetime
The carrier lifetime in the anatase–rutile mixed TiO2 spans different time scales in experiments—from values close to those of pure TiO2 (∼1 ns) up to ∼20 ns—and correspondingly, photocatalytic activi...
Effect of polar and non-polar media on photoinduced ring-opening of 1,3-cyclohexadiene: A QM/MM-based surface hopping approach
Solute–solvent interactions can affect the electronic state energies and crossing points, which in turn shape the photochemical pathways of a system. In this study, we investigated the effect of solve...