The Journal of Chemical Physics
Articles in this Issue
The molecular phase diagram of carbon dioxide by molecular simulations of the TraPPE model
The determination of the phase diagram of carbon dioxide by using exclusively experimental techniques has been prevented by the strong metastabilities of solid phases and the hysteresis in some phase...
Determination of intramolecular isotope effects in the Be+(2P3/2) + HD reaction
Isotope effects in the Be+(2P3/2) + HD reaction were investigated using an integrated ion trap and high-resolution time-of-flight mass spectrometer at a collision energy of 285 K (Ecoll/kB). The total...
Decomposition of Au<i>n</i>O− clusters into gold oxide and metallic components: Unraveling the impact of single-atom oxygen on the reactivity modulation
Gold clusters serve as ideal models for probing chemical bonding theories and their reactions with O2 provide valuable insights into the O2 activation mechanisms on gold-based catalysts. While extensi...
Polydisperse polymers near a solid surface: Analytical mean-field theory
A linearized mean-field theory is presented, which provides algebraic expressions for the segment density profiles and surface tension of polydisperse polymers near a flat surface. The main finding is...
Vibrational mode-specific dynamics of the Cl + CH3CN reaction
Understanding the vibrational mode-specific dynamics of chemical reactions is crucial for unraveling the fundamental mechanisms that govern reactivity and product formation. In this study, we investig...
Thermally modulated triplet–triplet annihilation: Deciphering the temperature dependence of upconversion dynamics
The quantum efficiency ceiling of triplet–triplet annihilation upconversion is intrinsically governed by the spin statistical factor (f), yet the physical origin of its anomalously elevated values (f...
Elucidating ion capture and transport mechanisms of Preyssler anions in aqueous solutions using biased MACE-accelerated MD simulations
Equilibrium and biased multi-atomic cluster expansion (MACE) accelerated molecular dynamics (MD) simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms...
How to RSoXS
Resonant Soft X-ray Scattering (RSoXS) has emerged as a powerful technique for investigating compositional and orientational heterogeneity in organic thin films. By exploiting the variation in optical...
A direct diabatic states construction method with consistent orbitals for valence and Rydberg states
This work presents a novel methodology termed Direct Diabatic States Construction (DDSC), which integrates fragment wavefunctions into an anti-symmetric wavefunction for the entire system. Using fragm...
Timescales for stochastic barrier crossing: Inferring the potential from nonequilibrium data
Kramers’s rate theory forms a cornerstone for thermally activated barrier crossing. However, its reliance on equilibrium quantities excludes the analysis of nonequilibrium dynamics at early times. Mos...
Microscopic insights into the solvation of polyethylene glycol chains in water: A machine learning potential approach
Polyethylene glycol (PEG) is a structurally simple, nontoxic, and water-soluble polymer widely utilized in medical and pharmaceutical applications. Notably, when a PEG chain is immersed in water, the...
Theoretical investigation of the photolysis mechanism of fluorinated Criegee intermediate HFCOO
Hydrofluoroolefins (HFOs) have emerged as promising alternatives for ozone-depleting chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) due to their drastically shorter atmospheric lifeti...
Influence of NH⋯N and OH⋯N hydrogen bonds in the aggregation of flexible molecules: A combined experimental and computational study
Hydrogen bond formation is an important mechanism of molecular aggregation and, therefore, its understanding is crucial to modeling this fundamental process. While extensive literature exists regardin...
Exploring lithium-ion diffusion and electronic properties in defective graphite via molecular dynamics and density functional theory
The thermodynamic, kinetic, and mechanical properties of graphite anodes significantly influence the performance of lithium-ion batteries. Molecular dynamics simulations and density functional theory...
Stern–Gerlach deflection of cryogenically cold polyatomic molecules in superfluid nanodroplets
Beam deflection is capable of providing valuable information about the magnetic moments of molecules and clusters and about the relaxation dynamics of their spins. However, observations have been hamp...
The mechanics of nucleation and growth and the surface tensions of active matter
Homogeneous nucleation, a textbook transition path for phase transitions, is typically understood on thermodynamic grounds through the prism of classical nucleation theory. However, recent studies hav...
Robust estimation of rotational diffusion tensors of proteins from molecular dynamics simulations
Rotational diffusion is a fundamental physical process that determines the rotational motion of proteins in solution. It plays a role, for example, in molecular association processes and in theories o...
Optimization of microwave absorption properties based on the construction of Ni–TiN heterojunctions
In this study, Ni–TiN@CN nanocapsules were successfully prepared by the DC arc method and the self-polymerization reaction of dopamine. The effect of material composition on their microwave absorbing...
Forces between charge regulated surfaces inside an electrolyte solution
We study the interaction between two charge-regulated surfaces immersed in a 1:1 electrolyte solution, analyzing how this interaction varies with the ionic strength and pH of the solution. This system...
Investigation of simvastatin and fluvastatin permeation across cell membrane models using molecular dynamics simulations
The chief motivation for the failure of drugs in clinical trials is their low bioavailability caused by the inability to cross the cell membrane. Understanding drug–membrane interactions is crucial fo...
Impact of diamino and imidazole functionalization on the photophysical properties and electronic and structural dynamics of the pyrimidine nucleobase
The photostability of DNA and RNA bases to ultraviolet radiation is essential to life, as evidenced by their ability to dissipate excess electronic energy via ultrafast internal conversion. Understand...
Spin blockades to hot multi-exciton relaxation in nanocrystals: Case of CdTe
In a recent three pulse “spectator exciton” experiment on quantum confined CdSe nanocrystals, spin orientation conflicts between hot and cold electrons in the same doubly excited nanocrystal were show...
Tensor decomposed distinguishable cluster. I. Triples decomposition
We present a cost-reduced approach for the distinguishable cluster approximation to coupled cluster with singles, doubles, and iterative triples (DC-CCSDT) based on a tensor decomposition of the tripl...
Effective spin Hamiltonians for the quantum-rotor tunneling problem in pulse EPR
We analyzed the spin-tunneling Hamiltonian of a quantum rotor coupled to an electron spin. Even under conditions where the rotor’s nuclei are magnetically inequivalent, the symmetry between the rotor’...
A machine learning assisted identification of optimum set of order parameters for study of gas hydrate nucleation in a molecular simulation
The study of crystalline materials is of scientific and technological importance. In this regard, tools such as molecular simulations are widely used to characterize their structure and study their me...