The Journal of Chemical Physics
Articles in this Issue
A better multi-reference Davidson correction for internally contracted and uncontracted multi-reference configuration interaction calculations
We propose a new multi-reference Davidson correction and show that it gives a much better prediction of the role of quadruple excitations compared to existing corrections. However, due to the neglect...
Active wetting transitions induced by rotational noise at solid interfaces
We investigate the wetting transitions displayed by the collection of active Brownian particles confined within rigid, impenetrable, flat walls. In our computational study using Brownian dynamics simu...
Reaction dynamics for the NH3+ + H2 → NH4+ + H reaction on a full-dimensional accurate potential energy surface
The NH3+ + H2 reaction is one of the crucial steps for understanding the chemical network of nitrogen in the interstellar medium. The dynamics and kinetics of this reaction are studied using the quasi...
Distal residues contribute to enzymatic catalysis in human phosphoglucose isomerase through modulation of dynamics and electrostatics
Distal residues in enzymes, although spatially remote from the active site, play critical roles in modulating catalytic efficiency through structural dynamics and electrostatics. In this study, we inv...
Algorithmic approaches to automate OPA tuning for frequency domain spectroscopy
Frequency domain nonlinear spectroscopies are a useful probe of linear and non-linear transitions in a variety of biological, chemical, and materials systems. They require scanning of optical parametr...
Accelerating the exploration of material space for hydride double perovskite superconductors under ambient pressure through machine learning
In the field of hydride superconductors, a great challenge is to achieve superconducting states under ambient pressure conditions rather than the extreme high-pressure environments that have been requ...
Site-selective reactivity modulation with intact reaction dynamics in H2 dissociation on single-atom alloy Au1/Ag(111) surface: Six dimensional quantum insights
The dissociative dynamics of molecular H2 on the Au1/Ag(111) single-atom alloy (SAA) surface was systematically investigated through full-dimensional quantum dynamical calculations. A neural network-d...
Shock wave energy absorption via structural phase transition and bond breakage in metal–organic frameworks
Metal–organic frameworks (MOFs) are nanoporous materials with a tunable structure and high porosity, making them attractive for mechanical energy absorption applications. This study explores shock-ind...
Structural prediction and surface-induced short-range order in HfNbTaZr high-entropy alloy nanoparticles
High entropy alloy (HEA) nanoparticles (NPs), finite-size nanostructures that combine multiple elements coexistent with a nanoscale surface, have emerged as a new material due to their non-trivial pro...
Dielectric properties of zwitterionic liquids
The dielectric properties of a series of zwitterionic liquids are thoroughly examined in both the solution and melt states. In dilute solutions, the molar dielectric increment and subsequently derived...
Comment on “Observations and analysis with the spline-based Rydberg–Klein–Rees approach for the 31Σg+ state of Rb2” [J. Chem. Phys. 144, 024308 (2016)]
Jahn–Teller coupling effects on the lowest energy photoelectron spectrum of adamantane: A theoretical investigation
An ab initio quantum dynamics study has been performed here to examine the complex nuclear motions underlying the highly diffuse and irregular vibronic structure of the first photoelectron band of ada...