Guosen Yan
A Festschrift from Theoretical Chemistry Accounts
Book
Chapter
Professor Guosen Yan was born in 1930 in Nanchong, Sichuan Province, China. He graduated in 1951 from Chongqing University, majoring in Chemistry, and upon graduation joined the faculty in the same university....
Chapter
The interaction of hydrogen sulfide (H2S) with F, Cl, Br, and OH is investigated using ab initio methods to identify the two-center three-electron hemibond responsible for their complexation. The binding energies...
Chapter
While molecular vibration of CH 4 is well described by the normal-mode paradigm, the local mode picture is more suitable for understanding the SiH 4 stretching vibrational motion. To compare the roles of the t...
Article
Article
While molecular vibration of CH4 is well described by the normal-mode paradigm, the local mode picture is more suitable for understanding the SiH4 stretching vibrational motion. To compare the roles of the two ty...
Article
The interaction of hydrogen sulfide (H2S) with F, Cl, Br, and OH is investigated using ab initio methods to identify the two-center three-electron hemibond responsible for their complexation. The binding energies...
Chapter
Tunneling is an important quantum phenomenon in reaction dynamics. In this chapter, the effects of tunneling on photodissociation and reactive scattering are discussed using two prototypical examples. The firs...
Article
The dynamics of an antimicrobial molecule (end-only oligo(p-phenylene ethynylene) or EO-OPE-1 (C3)) interacting with a model bacterial membrane is simulated using all-atom molecular dynamics. It is found that the...
Article
Reaction dynamics is a central topic in physical chemistry, and tremendous progress has been made in theoretical characterization of gas phase and surface scattering processes. Here, an overview is given on se...
Article
We report a hybrid quantum mechanical and molecular mechanical study of the catalysis of anthrax lethal factor. The calculations suggest that the zinc peptidase uses the same general base-general acid mechanis...