The Journal of Chemical Physics
Articles in this Issue
Vibrational mode specificity in H + NHD2 → H2 + ND2: A full-dimensional quantum dynamics study
The vibrational mode specificity in the polyatomic reaction H + NHD2 → H2 + ND2 is investigated using full-dimensional quantum dynamics calculations. Using a mixed Jacobi/Radau coordinate system, we p...
Glycerol and propylene glycol nucleation in a laminar flow diffusion chamber
Homogeneous nucleation enables aerosol generation from supersaturated vapors. Despite extensive vapor-phase nucleation research, quantitative data on nucleation rates for specific substances and their...
Water–ice III interfacial free energy: A mold integration study using the TIP4P/Ice model
In this work, we evaluate the interfacial free energy, γ, between ice III and liquid water along the coexistence line for the TIP4P/Ice model using the mold integration technique. The calculated γ val...
Vibrational relaxation of D2O by collisions with Ar atoms
Vibrational relaxation of D2O(v2, v13) molecules by collisions with Ar atoms was studied at 298 K (v2 denotes the bending vibrational mode and v13 denotes the collisionally coupled v1 and v3 stretchin...
Activation of methane by U+ studied by guided ion beam tandem mass spectrometry and quantum chemistry
Reaction pathways of all products formed in the U+ + CH4 (CD4) reaction were explored as a function of kinetic energy using guided ion beam tandem mass spectrometry and quantum chemical calculations....
A combined experimental and theoretical study on electron induced fragmentation of methyl acetate, a model compound for side chain fragmentation and decarboxylation as pathways to main chain scission of polymethyl methacrylate as EUV lithography resist material
With extreme ultraviolet lithography (EUVL) being established alongside the conventional deep UVL in high-volume semiconductor manufacturing processes comes a transition from the use of non-ionizing r...
Interchain coupling and vibrational mode analysis of polytetrafluoroethylene using machine-learned potentials
We investigate the temperature-dependent vibrational properties of crystalline polytetrafluoroethylene (PTFE) using molecular dynamics simulations powered by a neural-network potential that explicitly...
Vibronic coupling of competing internal conversion and intersystem crossing in xanthone
We theoretically investigated vibronic coupling responsible for nonradiative transitions, i.e., internal conversion (IC) and intersystem crossing (ISC), in xanthone. The nonradiative decay pathway of...
A molecular density functional theory of aqueous electrolytic solution
We propose a generalization of molecular density functional theory to describe inhomogeneous solvent mixtures, to model electrolytic solutions. Two electrolytic models are presented, both within the H...
Hierarchical relaxation and the microscopic origin of fast Li+ ions transport in Li7La3Zr2O12
Superionic conductors maintain the structural order of crystals while allowing ions within them to move with liquid-like mobility. Li7La3Zr2O12 (LLZO) is a representative example with high thermal sta...
Enhanced second-harmonic generation from WS2/ReSe2 heterostructure
Van der Waals stacking presents new opportunities for nonlinear optics with its remarkable tunability and scalability. However, the fundamental role of interlayer interactions in modifying the overall...
Random walks and the electronic structure of graphene
Results from the mathematical literature on random walks reveal a closed-form analytical expression for the π-energy and bond number of graphene in the simplest tight-binding model and its Hartree–Foc...
On the second-order functional structure of the chemical potential in conceptual density functional theory
The second-order functional structure of the chemical potential is examined within conceptual density functional theory by treating μ[N, v(r)] as a functional of the electron number and the external p...
Universal scaling laws in melting thermodynamics of gold nanoparticles: Insights from machine learning molecular dynamics
Understanding the melting behavior at the nanoscale regime serves a fundamental role in both the scientific community and industrial applications. In particular, the melting of nanoparticles (NPs) exh...
Sum-frequency generation spectroscopy of the libration mode at the air/water interface: Electric quadrupole effects
Based on ab initio molecular dynamics simulations and quantum chemistry calculations, we compute the sum-frequency generation (SFG) spectroscopy of the interfacial water libration mode by incorporatin...
The key role of heteroatom effects in COF separation of SF6/N2: A theoretical study
Sulfur hexafluoride (SF6) is particularly important for purification and recovery in environmental management and resource optimization due to its extremely high global warming potential and widesprea...
Catalyst-free activation and conversion of up to seven CO2 by a B6+ monocation
Exploring advanced materials for efficient activation and conversion of CO2 is a crucial approach to mitigate climate change and reduce reliance on fossil fuels. Extensive joint gas-phase mass spectro...
Cu2O/CuInS2/TiO2 double S-scheme heterojunctions for enhanced photocatalytic hydrogen evolution
To address the issues of narrow light absorption range and a high carrier recombination rate of TiO2 in photocatalytic hydrogen evolution, a Cu2O/CuInS2/TiO2 catalyst with double step-scheme (S-scheme...
Publisher’s Note: “Non-thermal acceleration of DNA base pairing by sub-terahertz irradiation” [J. Chem. Phys. 164, 065102 (2026)]
Highly holographic diffraction efficiency and recording stable macromolecule photopolymer by introducing cross-linker vinyl-POSS
The cross-linked photopolymer vinyl-POSS (Vi-POSS)-phenanthraquinone doped poly methyl methacrylate (PQ/PMMA) was successfully fabricated via a one-pot free radical thermal polymerization technique by...
Beyond the cutoff: Hybrid ML/MM electrostatics for neural network potentials
Atomistic Neural Network Potentials (NNPs) have been developed to predict molecular properties and electronic ground-state energies of small molecules with kcal/mol accuracy. However, despite their ex...