Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …

To study large molecular systems beyond the system size that the current state-of-the-art ab
initio electronic structure methods could handle, fragment-based quantum mechanical (QM) …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

The spectroscopic features of protonated water species in dilute acid solutions have been
long sought after for understanding the microscopic behavior of the proton in water with gas …

An accurate and efficient ab initio molecular dynamics (AIMD) simulation of liquid water was
made possible using the fragment-based approach (JF Liu, X. He and JZH Zhang, Phys …

We introduce an implementation of the truncated many-body expansion, MBE (n), in which
the n-body corrections are screened using the effective fragment potential force field, and …

Accurate and efficient simulation of liquids, such as water and salt solutions, using high-level
wave function theories is still a formidable task for computational chemists owing to the high …

Understanding the excited-state properties of luminescent biomolecules is of central
importance to their biophysical applications. In this study, we develop the Electrostatically …

The physics of solid carbon dioxide and its different polymorphs are not only of great
practical and fundamental interest but also of considerable importance to terrestrial and …

The reaction of Criegee intermediates with water vapor has been widely known as a key
Criegee reaction in the troposphere. Herein, we investigated the reaction of the smallest …