The Journal of Chemical Physics
Articles in this Issue
Role of quantum corrections to the kinetic energy and three-body interactions on the thermodynamic properties of neon
Molecular simulations are reported for the thermodynamic properties of Ne at temperatures between 30 and 300 K and pressures up to 100 MPa using an intermolecular potential that combines ab initio two...
On-the-fly simulations of transient absorption pump–probe spectra: Combining mapping dynamics with doorway-window protocol
We have constructed an ab initio protocol for the simulation of transient-absorption (TA) pump–probe (PP) signals of realistic polyatomic systems. The protocol is based on interfacing the doorway-wind...
Ratchet effect of self-propelled colloids in an asymmetric periodic potential
We report a systematic study of barrier-crossing dynamics of self-propelled particles (SPPs) across a periodic ratchet potential U0(x), which is fabricated on a ratchet-microgroove-patterned polydimet...
Phase diagrams for organic/metal interfaces: Significance of configurational and vibrational energies
Numerous properties of organic/metal interfaces strongly depend on their polymorphism. To computationally predict the thermodynamically most stable polymorph at finite temperature and pressure, the st...
Origins of NpO22+ XAS features: Hydrated compared to isolated NpO22+
The principal concern of this paper is to compare theoretical predictions for M5 → 5f x-ray absorption spectroscopy (XAS) obtained between an isolated linear NpO22+ model and an embedded NpO22+ model...
HB-CUFIX: Force field for accurate RNA simulations
Accurate modeling of the dynamic structures of ribonucleic acid (RNA) molecules is essential for understanding their biological roles. However, such modeling remains challenging due to limitations in...
Diffusive dynamics of charge-regulated macro-ion solutions
Onsager’s variational principle is generalized to address the diffusive dynamics of an electrolyte solution composed of charge-regulated macro-ions and counterions. The free energy entering the Raylei...
On the estimation of center of mass in periodic systems
Calculation of the center of mass of a group of particles in a periodically repeating cell is an important aspect of chemical and physical simulations. One popular approach calculates the center of ma...
Rate enhancing role of molybdenum chloride in molten KCl for methane activation
Molten salts have been recently used as catalysts for methane pyrolysis to generate hydrogen and carbon. It was found that molten alkali chlorides, which are poor catalysts, become rather active upon...
Diffusion and friction from force correlations
Friction from solute–solvent interactions governs processes from molecular diffusion to protein folding and is fundamental for understanding molecular dynamics in liquids. While the fluctuation–dissip...
Towards understanding the driving forces of the formation of multicomponent compounds: The case of complex oxides
The strongest driving forces for the formation of binary compounds (e.g., Na2O, MgO, Al2O3, and SO3) are related to the octet rule (formation of closed electronic shells) and charge redistribution as...
Improved predictions of nonlinear uniaxial tensile stress in polymer melts by accounting for microscopic conformation and entanglement changes
We investigate the nonlinear response behaviors of polymer melts with molecular dynamics simulation, during which the generalized Kraynik–Reinelt boundary condition is employed to uniaxially stretch t...
Quantum phase synchronization revealing few-hundred femtosecond coherence in cryptophyte phycoerythrin 545 antenna from exciton–vibrational coupling
Quantum beats lasting a few hundred femtoseconds have been regarded as signatures of quantum energy transfer in photosynthetic antennae. The fragile coherence at room temperature casts doubt on its lo...
The time-resolved photoelectron spectrum of <i>trans</i>-azobenzene and its relationship with the photoisomerization mechanism: A surface hopping simulation with determination of Dyson orbitals
We performed a simulation of the time-resolved photoelectron spectrum (TRPES) of trans-azobenzene after ππ∗ excitation in a mixed quantum–classical framework. The electronic structure of the molecule...
Excited states of the uniform electron gas
The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation, one of the most successful approximations in DFT. In this work...
Deciphering σ-aromaticity and transition-metal-directed structural evolution in RuSi12−/RuSi12 clusters: Synergistic photoelectron spectroscopy and <i>ab initio</i> insights
We present a combined photoelectron spectroscopy and multilevel computational study [B3LYP/CCSD(T)] elucidating the geometric/electronic structure and aromatic stabilization of ruthenium-doped silicon...
Formation of composite C60-perylene layers on a silver substrate
Molecules provide versatile building blocks capable of generating remarkably diverse macromolecular systems. Such bottom-up nanofabrication approaches are currently often used to create a range of mol...
Simulation of mechanical properties of two-dimensional silicon carbide film with stochastically distributed vacancy defects
The tensile dynamics of two-dimensional silicon carbide (2D-SiC) films containing stochastically distributed vacancy defects were investigated using molecular dynamics simulations. The findings indica...
Interplay between static and dynamic disorder: Contrasting effects on dark state population inside a cavity
Strong light–matter interactions between molecules and quantized electromagnetic fields inside an optical cavity open up novel possibilities, although inevitably influenced by disorder, an inherent at...
Landau–Zener transitions with spin flipping in chiral structures
We study Landau–Zener transitions with the spin flipping of electron states in donor–chiral bridge–acceptor structures due to electron spin coupling with the strain tensor induced by the anisotropic p...
Entropic forces in rotaxane-based daisy chains: Toward tunable nanomechanical systems
Mechanically interlocked polymers and molecules exhibit unique topological, physical, and chemical properties, making them highly promising for applications in molecular machines, molecular switches,...
Hydrogen-bonding interaction between the T1 state of 2-nitrofluorene and alcoholic molecules: Enhancing the oxidative reactivity of the triplet state
2-Nitrofluorene (2-NF) is one of the most abundant nitro polycyclic aromatic hydrocarbons (NPAHs), airborne pollutants, and is known for their enhanced toxicity and potential health impacts. This stud...
InCl3-modified In2O3/CdS double electron transport layers for high-performance Sb2(S, Se)3 solar cell
Antimony selenosulfide [Sb2(S, Se)3] solar cells have attracted increasing attention because of their abundant reserves and excellent photoelectric properties. In the case of the Sb2(S, Se)3 solar cel...