The Journal of Chemical Physics
Articles in this Issue
Yielding of crystals toward the quasistatic limit: A slip-plane condensation transition
A novel scenario for the yielding of three-dimensional crystals in the quasistatic limit is presented. To this end, a face-centered cubic Lennard-Jones crystal under deformation and periodic boundary...
Spin crossover in metal–organic frameworks: A crystal embedded multi-reference study
Spin crossover (SCO) in transition metal (TM)-containing solid state materials remains a challenge for the electronic structure calculations as some of the electronic states may have a significant mul...
Self-assembly and non-equilibrium phase coexistence in a binary granular mixture
We report the experimental observation of a square crystalline phase in a vibrated binary mixture of spherical grains. This structure spontaneously forms from a disordered state, consistently with pre...
Molecular dynamics of ice-active solutions at ice–water interfaces
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH2(OH)2], carboxylic acid conju...
Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields
Alkali halides find application not only under standard thermodynamic conditions but also at elevated temperatures, for example, in molten salt reactors or heat transfer and storage in solar applicati...
Neuromorphic heat transport effects in a molecular junction
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materi...
Nonlinear response from linear oscillators: Gas phase 2D action spectroscopy
There have been rapid developments in new spectroscopic methods to collect coherent multidimensional optical spectra using incoherent action-detection schemes such as fluorescence or photocurrents. Re...
Anomalous expansion of interatomic distance in liquid Al–Zn alloy during cooling
The structural and physical/chemical properties of metallic materials are closely linked to the composition and configuration of their molten state. In this study, the evolution of the local structure...
Circumventing problems introduced by matrix asymmetry in collocation calculations of vibrational spectra by exploiting near symmetry
Collocation is an enticing alternative to variational methods for solving the vibrational Schrödinger equation. It makes it possible to use a general potential without requiring integrals and quadratu...
Transport mechanism of fluorosulfonylamide-based molten alkali metal salts—Intermediate temperature ionic liquids
Molecular dynamics (MD) simulations in this study elucidated the transport mechanism of a series of intermediate temperature ionic liquids: molten MFSA, MFTA, and MTFSA, where M = (Li, Na, K, Rb, and...
Isomerization-assisted proton transfers in MeOH-(H2O)2H+
We carried out Path Integral Molecular Dynamics simulations that describe the microscopic properties of two isomerization processes taking place in the MeOH(H2O)2H+ trimer, at T = 50 K. In particular,...
On the influence of bending energy on the assembly of spherical viral capsids
The protective shell, or capsid, of many spherical viruses is formed via a self-assembly process whose underlying physical principles have not yet been fully elucidated. In this article, we analyze th...
Non-equilibrium origin of cavity-induced resonant modifications of chemical reactivities
In this work, we investigate the influence of light–matter coupling on reaction dynamics and equilibrium properties of a single molecule inside an optical cavity. The reactive molecule is modeled usin...
Vibronic spectrum of pyrazine: New insights from multi-state-multi-mode simulations parameterized with equation-of-motion coupled-cluster methods
This study reports simulations of the lowest band in the electronic absorption spectrum of pyrazine carried out using a multi-state-multimode vibronic Hamiltonian parameterized using equation-of-motio...
Mitigating error cancellation in density functional approximations via machine learning correction
The integration of machine learning (ML) with density functional theory has emerged as a promising strategy to enhance the accuracy of density functional methods. While practical implementations of de...
Quantitation of the piezoelectric coefficients of room temperature ionic liquids
We report the development of a means to quantitatively evaluate the piezoelectric coefficient, d33, of room temperature ionic liquids (RTILs) and apply it to investigate how d33 varies with RTIL catio...
Vibrational energy flow in adenosine triphosphate
Intermolecular vibrational energy transfer from H2O to adenosine triphosphate (ATP) molecules and intramolecular energy redistribution in ATP have been studied using the semiclassical Wentzel–Kramers–...
Fluctuations of driven probes reveal nonequilibrium transitions in complex fluids
Complex fluids subjected to localized microscopic energy inputs, typical of active microrheology setups, exhibit poorly understood nonequilibrium behaviors because of the intricate self-organization o...
The state-dependence of the diffusion-controlled transport: Transitions and relaxations
The transport through a medium is primarily identified with the rate of the process and population densities inside it. The environmental conditions, such as the viscosity and temperature of the syste...
Three-photon quantum cutting infrared emission based on two-step energy transfers in Er3+ doped bi-perovskite Ca2ScSbO6 phosphors: Mechanism and efficiency
Quantum cutting (QC) materials still attract significant attention due to their high quantum and energy efficiencies, which stem from the effective utilization of the excitation energy. In this study,...
Oriented composition fluctuation domains of a two-dimensionally confined critical Ising fluid
A quasi-binary two-dimensional Ising critical system with the main components D2O and butyric acid confined by surfactant layers has been studied. The surfactant forms large planar layers and is the b...
Sound attenuation in glasses
Comprehending sound attenuation is integral to understanding the anomalous low temperature properties of glasses. Despite decades of studies, the underlying mechanism of sound attenuation in glasses i...
Photodynamics simulation insights into excited-state relaxation mechanisms via Z/E isomerization in para-amino substituted GFP chromophores
The ability of green fluorescent protein (GFP) chromophore and its derivatives to undergo cis–trans photoswitching behavior has been widely acknowledged as of great interest because of its emerging ap...
Extension of the Fermi–Amaldi functional to fractional electron number
The Fermi–Amaldi correction is a conceptually significant density-functional approximation with explicit dependence on the electron number N. This dependence raises the question of whether N should be...
Classical dynamics in a quantum spirit: Refining semi-classical corrections for the scattering of H2 on W(100)
The collision dynamics of hydrogen on tungsten is studied using a combination of classical and quantum molecular dynamics approaches, making use of a multidimensional potential energy surface interpol...