The Journal of Chemical Physics
Articles in this Issue
Machine learning accelerated nonadiabatic dynamics simulations of materials with excitonic effects
This study presents an efficient methodology for simulating nonadiabatic dynamics of complex materials with excitonic effects by integrating machine learning (ML) models with simplified Tamm–Dancoff a...
CG modeling of nucleosome arrays reveals the salt-dependent chromatin fiber conformational variability
Eukaryotic DNA is packaged in the cell nucleus into chromatin, composed of arrays of DNA–histone protein octamer complexes, the nucleosomes. Over the past decade, it has become clear that chromatin st...
Supercarbon assembly inspired two-dimensional hourglass fermion
By using a tight-binding model, first-principles calculations, and ab initio molecular dynamics simulations, we theoretically demonstrate that the C76-Td-assembled two-dimensional (2D) honeycomb latti...
Dielectric profile at the Pt(111)/water interface
The dielectric constant, although a simplified concept when considering atomic scales, enters many mean-field, electrochemical interface models and constant potential models as an important parameter....
Exceptionally large fluctuations in orientational order: The lessons of large-deviation theory for liquid crystalline systems
How condensed-matter simulations depend on the number of molecules being simulated (N) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering an...
Progress in understanding the infrared spectrum of the H2O–O2 dimer
Spectra of the weakly bound H2O–O2 dimer are studied in the region of the H2O ν2 band using a tunable quantum cascade laser to probe a pulsed supersonic slit jet expansion. These are the first gas-pha...
Newton’s algorithm for discrete classical dynamics
A recent article in J. Chem. Phys. argues that the two algorithms, the velocity-Verlet and position-Verlet integrators, commonly used in Molecular Dynamics (MD) simulations, are different [L. Ni and Z...
Thermostat-induced artificial lane formation in non-equilibrium molecular dynamics
While most thermostats in molecular dynamics are designed for equilibrium systems, their extension to non-equilibrium simulations has little theoretical justification. In the literature, an artifact r...
Biodegradable Tenebrio molitor antifreeze protein modified kinetic hydrate inhibitor: Insights into molecular interactions and structural flexibility
The formation of natural gas hydrates presents significant economic and safety challenges to the petroleum and gas industry, necessitating the development of effective prevention strategies. This stud...
Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals
In this work, we present a non-orthogonal configuration interaction (NOCI) approach to address the rotational corrections in multicomponent quantum chemistry calculations where hydrogen nuclei and ele...
Work-biased path-sampling calculations of chemical potentials: Principles and applications to uranium oxide
We present the work-biased path-sampling scheme to calculate chemical potentials in atomic scale simulations. This scheme is based on a series of chained insertion and deletion paths from N to N + 1 t...
Dynamical properties of hydrogen fluid at high pressures
The properties of the hydrogen fluid at high pressures are still of interest to the scientific community. The experimentally unreachable dynamical properties could provide new insights into this field...