The Journal of Chemical Physics
Articles in this Issue
Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation
The multi-state n-electron valence second-order perturbation theory with core–valance separation (CVS) approximation (CVS-MS-NEVPT2) and static-dynamic-static multi-state multi-reference second-order...
A graph-based statistical model for carbon nanostructures
Energy degeneracy in physical systems may be induced by symmetries of the Hamiltonian, and the resonance of degeneracy states in carbon nanostructures can effectively enhance the stability of the syst...
Impact of carbon dioxide loading on the thermal conductivity of metal organic frameworks
Owing to their unrivaled porosities and high surface areas, metal organic frameworks (MOFs) hold great promise for mitigating the global warming crisis through capturing and storing CO2 gas. However,...
Spin–orbit interactions, time-reversal symmetry, and spin selection
Spin selective transport is usually associated with spin–orbit interactions. However, these interactions are invariant under time-reversal symmetry, and the Onsager relations and Bardarson’s theorem i...
Computational analysis of the spatial distributions of low-energy electrons generated via water photolysis and photoinjection into electrodes in water
Herein, we develop a dynamic Monte Carlo code for simulating physical processes occurring during electron transport and collisions in water. This code explicitly accounts for both collisions and Coulo...
Simulating quantum circuit expectation values by Clifford perturbation theory
The classical simulation of quantum circuits is of central importance for benchmarking near-term quantum devices. The fact that gates belonging to the Clifford group can be simulated efficiently on cl...
A charge calibration strategy for describing the charge transfer during the electrochemical elementary step
Constant potential modeling of electrocatalytic processes remains a significant challenge in the field of computational catalysis, primarily due to the difficulty in simultaneously considering the inf...
Structural stability of wireframe DNA origami: The role of nanocomponent modifications
Wireframe DNA origami nanostructures hold immense potential for diverse applications in nanotechnology. The design of wireframe DNA origami structures traditionally follows a top–down approach. This s...