Highly accurate potential energy surfaces are critically important for chemical reaction
dynamics. The large number of degrees of freedom and the intricate symmetry adaption …

Abstract Base-induced elimination (E2) and bimolecular nucleophilic substitution (SN2)
reactions are of significant importance in physical organic chemistry. The textbook example …

Two reduced simulation approaches are exploited to predict the parametric boundary of
dominant instability regime with global effects and the characteristics of corresponding …

We report here a full-dimensional machine learning global potential surface (PES) for the
rearrangement of methylhydroxycarbene (H3C–C–OH, 1t). The PES is trained with the …

Turbulent transport resulting from drift waves, typically, the ion temperature gradient (ITG)
mode and trapped electron mode (TEM), is of great significance in magnetic confinement …

An accurate, global, full-dimensional potential energy surface (PES) of NaCl+ NaCl has
been constructed by the fundamental invariant-neural network (FI-NN) fitting based on …

The change of the vibrational energy within a molecule after collisions with another
molecule plays an essential role in the evolution of molecular internal energy distributions …

The inelastic collision energy transfer between H 2 CO and H 2 was investigated using QCT
method based on a new accurate full-dimensional PES, which was constructed using PIP …

In a super energy transfer process, a significant portion of the initial relative collision energy
can be transferred to the internal vibrational energy of the target molecule through chemical …

The collisions transferring large portions of the energy are often called supercollisions. By
taking the D+ C 2 H 2 and D+ C 2 H 4 collision systems as examples, we investigate the …