From being an aesthetic molecular object to a building block for the construction of
molecular machines, catenanes and related mechanically interlocked molecules (MIMs) …

Criegee intermediates (CIs) are important carbonyl oxides that may react with atmospheric
trace chemicals and impact the global climate. The CI reaction with water has been widely …

Ab‐initio quantum chemistry simulations are essential for understanding electronic structure
of molecules and materials in almost all areas of chemistry. A broad variety of electronic …

Recently, we developed a low-scaling Multi-Layer Energy-Based Fragment (MLEBF)
method for accurate excited-state calculations and nonadiabatic dynamics simulations of …

Accurate ab initio prediction of electronic energies is very expensive for macromolecules by
explicitly solving post-Hartree–Fock equations. We here exploit the physically justified local …

We present an efficient analytical energy gradient algorithm for the cluster-in-molecule
resolution-of-identity second-order Møller–Plesset perturbation (CIM-RI-MP2) method based …