The Journal of Chemical Physics
Articles in this Issue
Assembling the self-depletion interaction puzzle
Why do hard spheres tend to stay together even though they experience strong repulsive forces upon contact? This intriguing phenomenon is widely recognized and has been precisely measured in the study...
Quantifying the impact of the Tamm–Dancoff approximation on the computed spectra of transition-metal systems
The Tamm–Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states,...
Enhancing Gaussian process regression-accelerated QM/MM free energy simulations using atomic environment descriptors
Accurate free energy simulations based on combined quantum mechanical and molecular mechanical (QM/MM) potentials are essential for understanding reaction mechanisms in complex environments. Achieving...
Accurate helium–benzene potential: From CCSD(T) to Gaussian process regression
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium–benzene complex servin...
Homochiral to heterochiral transition in pentahelicene monolayer on the Pb(111) surface
The chiral self-assembly of racemic pentahelicene molecules on the Pb(111) surface has been systematically investigated using low-temperature scanning tunneling microscopy combined with density functi...
Mathematical inversion of covariance-map images to determine three-dimensional product scattering distributions
Two-dimensional “crushed” velocity-map images of photoinduced or electron-induced reaction products can be Abel-inverted to reconstruct the full three-dimensional scattering distribution. Here, we dev...
QMCkl: A kernel library for quantum Monte Carlo applications
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provides a modular, portab...
Polyampholyte model of ion clusters: Double-layer interactions in the presence of dissociated simple salt
We explore interactions between equally charged surfaces in the presence of simple salt and either neutral or monovalently charged polyampholytes. We consider the possibility of using these charged po...
Polariton-mediated control over chemical reactivity in a cavity/non-cavity hybrid system
Vibrational strong coupling (VSC) offers a promising route for modifying ground-state chemical reactivity without altering molecular composition or structure. Yet, the controllability of cavity-mediat...
Six-dimensional state-to-state quantum differential cross sections for the F + CH4 → HF + CH3 reaction
Using the time-dependent wave packet method based on the multiple-step reactant–product decoupling scheme in conjunction with a free-torsion six-dimensional model, we calculate the state-to-state quan...
Frozen natural orbitals for projection-based embedding method and its application to quantum computation
Projection-based embedding offers a robust framework for modeling chemical processes in large molecular systems. It partitions computations into low-level treatments for the environmental subsystems a...
Competition between predissociation and autoionization in molecular hydrogen above the ionization threshold: A high-resolution spectroscopy and velocity map imaging study
The dynamics of molecular hydrogen above its ionization threshold represent a fundamental prototype for understanding the competition between predissociation and autoionization in superexcited states....
Multidimensional tunneling and reaction-path dynamics in oxygen-insertion reactions of Criegee intermediates with small alkanes
The alcohol-forming reactions of formaldehyde oxide (CH2OO) and its halogenated analogues (CCl2OO and CF2OO) with methane and ethane were investigated using dual-level variational transition state the...
Spectroscopic and lifetime measurements of C2 in the 33Πg and 43Πg states
Spectroscopic and lifetime measurements of C2, one of the most important diatoms in the universe, provide valuable insights into its molecular structure, electronic transitions, and dissociation dynam...
Local diffusion analysis using square displacement averaged in subspace
There is a well-known linear relation between the mean square displacement (MSD) and time, with the slope corresponding to the global diffusion coefficient of the particle of interest. Similarly, the...
Formation and rearrangement of HCCF⋯HF complexes after CF2CH2 photolysis: A matrix isolation and <i>ab initio</i> study
Studies on the reactions between neighbors and rearrangements occurring in noble gas matrices in the same matrix cage at temperatures of a few kelvins may improve our understanding of intermolecular i...
Efficient recursive Gaussian integral calculation of anion photodetachment cross sections
Photodetachment cross sections (PDCSs) are key parameters for quantitatively characterizing the generation and annihilation of anions, with transition moment integrals being the critical component in...
Modular construction of Jastrow factors for the transcorrelated method
In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method to reduce the number of optimizable parameters for a given system. In particular...
Magic wavelengths with QED correction for the 23 <i>S</i> 1 → 23 <i>P</i> <i>J</i> transitions of helium-4
A series of magic wavelengths for the 23S1 → 23PJ (J = 0, 1, 2) transitions in helium is determined with high precision using the relativistic configuration interaction combined with the radiative pot...
Analytical interaction potentials for disks in two dimensions
Compact analytical forms are derived for the interactions involving thin disks in two dimensions using an integration approach. These include interactions between a disk and a material point, between...
Interaction-region decoupling for deep-well quantum dynamics: Overcoming the interpolation bottleneck and revealing the intrinsic high-energy efficiency
Deep-well chemical reactions pose a long-standing challenge for rigorous quantum dynamical calculations because of their extended interaction regions. The interaction-region decoupling (IRD) framework...
Quantum dynamics of water dissociation on a Cu/Ni(111) bimetallic alloy surface: A nine-dimensional model
The dissociative chemisorption of water on a Cu/Ni(111) bimetallic alloy surface was investigated using a combined neural-network potential energy surface and quantum dynamics approach. A full-dimensi...
Structural and dynamic studies on vapor-deposited amorphous methane hydrate
Methane hydrate has been studied extensively not only as a future energy resource but also due to interest in quantum and classical rotations of methane molecules. In this study, amorphous methane hyd...
Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials
In this work, molecular dynamics simulations were used to calculate the energies of subgrain boundaries in ice Ih bicrystals. Based on the wurtzite structure, a series of symmetric tilt-type bicrystal...
Thermodynamic discontinuity in evaporating thin solvated nematics
Self-organized patterns of nematic liquid crystals (NLCs) are indispensable in sensing and opto-electronics due to their intricate molecular sensitivities. A molecular-scale investigation of solvated...