The Journal of Chemical Physics
Articles in this Issue
In search of density functional approximations for accurate evaluation of NMR shielding constants for main-group nuclei: Analytic derivatives, benchmarking, and insights from density-corrected density functional theory
Predicting nuclear magnetic resonance (NMR) chemical shielding constants (CSCs) remains a great challenge. Being second-order response properties, NMR CSCs impose stringent demands on the accuracy and...
The role of charge distribution in the modeling of polyatomic ions: The nitrate anion case
Nitrate salts are widely used in agriculture, industrial chemistry, and food preservation. Using computer simulations based on the intermolecular parameters of the extended Madrid-2019 force field [V....
Unraveling the dual nature of covalent and electrostatic binding in americyl capture by a phenanthroline-based covalent organic framework (DAPhen)
The separation of minor actinides, especially americium, from lanthanides in spent nuclear fuel remains a critical challenge in nuclear waste management, primarily due to their nearly identical chemic...
Non-exponential relaxation without dynamic heterogeneity in van der Waals liquids above the melting point
We investigate the origin of relaxation stretching in van der Waals liquids above the melting point by means of depolarized dynamic light scattering. To this end, we study optically anisotropic probe...
Synchrotron x-ray diffraction study of liquid and glassy toluene
We measured the X-ray diffraction data of liquid toluene at several temperatures between 300 and 180 K and those of glasses prepared by liquid quenching and vapor deposition (VD) at 3 K. The VD glasse...
Memory control of ice growth during non-equilibrium freezing of water
Freezing of supercooled water is a classic non-equilibrium problem, yet the influence of thermal history on crystallization remains unclear. Using molecular dynamics simulations with the TIP4P/Ice mod...
Machine learning accelerated nonadiabatic molecular dynamics of defect-mediated recombination in alkali metal passivated Cu2ZnSnS4
Nonradiative electron–hole recombination mediated by defects is a critical loss mechanism in semiconductors and requires computationally demanding nonadiabatic (NA) molecular dynamics simulations. In...
Controlling ⟨Ŝ2⟩ in broken-symmetry density functional theory calculations via constrained optimization
Accurate determination of magnetic exchange coupling constants (J) from density functional theory (DFT) remains challenging, particularly for open-shell systems where broken-symmetry (BS) solutions su...
Generalized path reweighting and history-dependent free energies
Transition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics simulations. Path reweig...
Effects of rim fluctuations in classical nucleation theory of virus capsids
Most spherical viruses exhibit icosahedral symmetry, yet the growth of viral shells remains poorly understood due to the short lifetimes and broad size distribution of assembly intermediates. Classica...
Structure-resolved free-energy estimation of the 38-atom Lennard-Jones cluster via population annealing
We systematically investigate the thermodynamic landscape of the 38-atom Lennard-Jones cluster LJ38 using Population Annealing (PA), a method suited for systems with challenging double-funnel energy l...
The correlation discrete variable representation revisited
The correlation discrete variable representation (CDVR) enables efficient quantum dynamics calculation with the multi-layer multi-configurational time-dependent Hartree approach on general potential e...
Physics-informed machine learning model for accurate prediction of electron affinities
Accurate wavefunction methods such as CCSD(T) can predict chemical and thermodynamic properties of small molecules with near-experimental precision. However, their steep computational cost limits thei...
Spin–orbit effects on the molecular properties of Group 14 tetracoordinate compounds TX4 (T = Ge, Sn, and Pb; X = H, F, Cl, Br, and I): Natural electron configuration-based rationalization of structural variations
The spin–orbit (SO) effects on the molecular properties of Group 14 tetracoordinate compounds TX4 (T = Ge, Sn, and Pb; X = H, F, Cl, Br, and I) were systematically investigated using two-component spi...
On the importance of relativistic corrections to the vibrational averaging of molecular properties: A zeroth-order regular approximation study on selected mercury compounds
Relativistic effects play a crucial role in the accurate prediction of spectroscopic properties of heavy-element compounds, yet their impact on vibrational corrections remains insufficiently explored....