The Journal of Chemical Physics
Articles in this Issue
Triplet pair dynamics of singlet fission in orthorhombic polycrystalline powder of rubrene as revealed by magnetoluminescence
Singlet fission, which may increase the energy conversion efficiency of solar cells, proceeds via multiple spin levels of a triplet pair. To clarify the spin-related elementary processes of the triple...
Dimerization of model polymer chains under nonequilibrium conditions
Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed, or the final folded native stat...
Memory, hysteresis, and kinetic cooperativity in stochastic mnemonic networks
Mnemonic networks are cyclic catalytic networks of monomeric enzymes that exhibit kinetic cooperativity as departures of the mean velocity from the hyperbolic, Michaelis–Menten-like response. In addit...
Relativistic energy transfer
Energy transfer processes are ubiquitous in nature and intensely investigated. The investigations concentrate on the transfer of small to intermediate sized energies. Here, we pose the question of whe...
Time-resolved nonlinear microspectroscopy with Gaussian beams
Time-resolved nonlinear microspectroscopy bridges high-resolution imaging and ultrafast spectroscopy, enabling the investigation of spatially localized molecular excited state and exciton dynamics on...
High-pressure and high-temperature thermoelasticity of tantalum: An <i>ab initio</i> study
We present the thermoelastic properties of the body-centered cubic tantalum calculated within the quasi-harmonic approximation (QHA) and compare them with those given by the quasi-static approximation...
A theoretical model of gas diffusivity in graphene nanochannels
Gas diffusion in graphene nanochannels is pivotal for applications such as gas sensing and membrane separation, where nanoscale confinement introduces unique transport phenomena. Unlike bulk-phases, d...
Stretching and twisting of double-stranded RNA under forces: Unwinding mechanism and base-pair dependent elasticity
We used all-atom molecular dynamics simulations to investigate the mechanical response of double-stranded RNA (dsRNA) by applying various forces. We used the helical rise and helical twist, as well as...
Iterative charge equilibration for fourth-generation high-dimensional neural network potentials
Machine learning potentials allow performing large-scale molecular dynamics simulations with about the same accuracy as electronic structure calculations, provided that the selected model is able to c...
Solvation free energies from neural thermodynamic integration
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is define...
Quantum corrections to the kinetic energy and the <i>ab initio</i>-based prediction of the thermodynamic properties and vapor–liquid equilibria of hydrogen
The ability of ab initio-based intermolecular potentials to predict the vapor–liquid-equilibria (VLE) and thermodynamic properties of hydrogen is investigated via Monte Carlo simulation. The combinati...
Slow dynamical modes from static averages
In recent times, efforts have been made to describe the evolution of a complex system not through long trajectories but via the study of probability distribution evolution. This more collective approa...
Morphology regulation during mechanochemistry synthesis activating nanostructured aluminum lithium storage behavior
Aluminum (Al) is a potential anode material for lithium-ion batteries due to its high theoretical capacity and low volume expansibility. However, scalable fabrication of nanostructured Al still faces...
Constrained dipole moment density functional theory for the calculation of the charge-transfer energy in non-covalent complexes
The original constrained dipole moment density functional theory allows one to control the magnitude of the molecular dipole moment in a variational and non-empirical way. In this work, we extend this...
Radical scavenging rate constants determined by spin relaxation times of electron spin polarized radicals as measured by free induction decay signals
Radical scavenging reaction rate constants were measured by monitoring the free induction decay (FID) of the unpaired electron of radicals by using laser-synchronized pulsed-EPR. This method probes la...
Energy decomposition analysis method with the DFT-in-xTB embedding strategy for intermolecular interactions in large systems
In this work, an energy decomposition analysis (EDA) method, termed DM-EDA(EB), is introduced to explore intermolecular interactions in large systems by employing a DFT-in-xTB embedding scheme. DM-EDA...
Simulating many-body open quantum systems by harnessing the power of artificial intelligence and quantum computing
Simulating many-body open quantum systems (OQSs) is challenging due to the intricate interplay between the system and its environment, resulting in strong quantum correlations in both space and time....
Non-equilibrium coexistence between a fluid and a hotter or colder crystal of granular hard disks
Non-equilibrium phase coexistence is commonly observed in both biological and artificial systems, yet understanding it remains a significant challenge. Unlike equilibrium systems, where free energy pr...
Adsorption behavior analysis of CNCl on transition metal-doped fluorinated diamanes: A first-principles study
Cyanogen chloride (CNCl) is a toxic chemical that poses significant risks to human health and the environment; therefore, its level must be accurately monitored. Herein, the adsorption of CNCl by tran...
Challenges in determining the thermal conductivity of core–shell nanowires by atomistic simulation
In the present work, we investigate the thermal conductivity (κ) of different core–shell nanowires using molecular dynamics simulation and Green–Kubo (EMD), imposing a temperature gradient (NEMD) and...
Polariton-induced Purcell effects via a reduced semiclassical electrodynamics approach
Recent experiments have demonstrated that polariton formation provides a novel strategy for modifying local molecular processes when a large ensemble of molecules is confined within an optical cavity....
A molecular beam study of olefin adsorption on ultrathin ionic liquid films on Pt(111)
We investigate fundamental aspects concerning selectivity in hydrogenation reactions for Solid Catalyst with Ionic Liquid Layer (SCILL)-type systems. Some of us recently reported that the adsorption b...
Thermal conductivity of the layered titanate K0.8Li0.27Ti1.73O4 explored by a deep learning interatomic potential
The theoretical prediction of thermal conductivity in many layered oxides remains challenging, primarily due to their structural complexity and low symmetry. The traditional Boltzmann transport equati...
A molecular dynamics study on coalescence-induced jumping of moving and static droplets
In this paper, molecular dynamics simulations are employed to investigate the coalescence-induced jumping behavior of moving and stationary droplets at the nanoscale on superhydrophobic surfaces. The...
Structural and dynamical properties of aqueous NaCl brines confined in kaolinite nanopores
Quantifying thermodynamics, structural, and dynamical properties of brine confined in clay pores is critical for a variety of geo-energy applications, including underground hydrogen storage (UHS) and...