Topological metamaterials
The topological properties of an object, associated with an integer called the topological
invariant, are global features that cannot change continuously but only through abrupt …
invariant, are global features that cannot change continuously but only through abrupt …
Machine learning accelerates quantum mechanics predictions of molecular crystals
Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
Direct observation of geometric-phase interference in dynamics around a conical intersection
Conical intersections are ubiquitous in chemistry and physics, often governing processes
such as light harvesting, vision, photocatalysis and chemical reactivity. They act as funnels …
such as light harvesting, vision, photocatalysis and chemical reactivity. They act as funnels …
On the nature of geometric and topological phases in the presence of conical intersections
The observable nature of topological phases related to conical intersections in molecules is
studied. Topological phases should be ubiquitous in molecular processes, but their elusive …
studied. Topological phases should be ubiquitous in molecular processes, but their elusive …
Imaging of the charge-transfer reaction of spin–orbit state-selected Ar+(2P3/2) with N2 reveals vibrational-state-specific mechanisms
G Zhang, D Lu, Y Ding, L Guan, S Han, H Guo… - Nature Chemistry, 2023 - nature.com
Charge-transfer reactions are ubiquitous and play important roles in various gaseous
environments, but, despite a long history of extensive research, our understanding of their …
environments, but, despite a long history of extensive research, our understanding of their …
Stereodynamical control of the H + HD → H2 + D reaction through HD reagent alignment
Y Wang, J Huang, W Wang, T Du, Y **e, Y Ma, C **ao… - Science, 2023 - science.org
Prealigning nonpolar reacting molecules leads to large stereodynamical effects because of
their weak steering interaction en route to the reaction barrier. However, experimental …
their weak steering interaction en route to the reaction barrier. However, experimental …
Advances and new challenges to bimolecular reaction dynamics theory
Dynamics of bimolecular reactions in the gas phase are of foundational importance in
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
Conical intersection versus avoided crossing: Geometric phase effect in molecular high-order harmonics
Nonadiabatic dynamics around an avoided crossing or a conical intersection play a crucial
role in the photoinduced processes of most polyatomic molecules. The present work shows …
role in the photoinduced processes of most polyatomic molecules. The present work shows …
Quantum interference in H + HD → H2 + D between direct abstraction and roaming insertion pathways
Understanding quantum interferences is essential to the study of chemical reaction
dynamics. Here, we provide an interesting case of quantum interference between two …
dynamics. Here, we provide an interesting case of quantum interference between two …
High-fidelity first principles nonadiabaticity: Diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics
Nonadiabatic dynamics, which goes beyond the Born–Oppenheimer approximation, has
increasingly been shown to play an important role in chemical processes, particularly those …
increasingly been shown to play an important role in chemical processes, particularly those …