Computational Science Seminar on Next Generation Quantum Chemical Theory

Dr. Samantha Jenkins is invited to present a seminar on the next generation of quantum chemistry theory (NG-QTAIM).

Date: April 26 (wed), 2022 12:00-
Venue: Meeting Room B, Center for Computational Sciences, University of Tsukuba
Language: English

Speaker: Professor Dr. Samantha Jenkins
Presentation title: Beyond Energetic and Scalar measures: Next Generation QTAIM

Next Generation Quantum Theory of Atoms in Molecules (NG-QTAIM) is currently the only vector-based quantum chemical theory as all other quantum chemical theories are scalar-based. NG-QTAIM can, for instance, be used to distinguish enantiomers, isotopomers undergoing normal modes of vibration, predict ring-opening reaction products, ground and excited states at a conical intersection and predict reaction pathways of permutation-inversion isomers. As a consequence, NG-QTAIM can uniquely be used to investigate iso-energetic phenomena where the reliance on differences in geometric measures is removed.

Short CV:
Professor Dr. Samantha Jenkins, professor of Chemistry at Hunan Normal University, Changsha, China, she joined the Hunan 100 Talents Project in 2010. Research interests: Developing the theory of atoms in molecules (QTAIM) to form Next generation QTAIM. She has a track record of research funding in Sweden and China with the National Natural Science Foundation of China (NSFC), has published in high impact journals including the Journal of the American Chemical Society (JACS), an invited perspective article on her research in WiRES: Computational Molecular Science and has a book for Springer/Nature on her researchdue to be published on the subject in April 2023. In 2013 she won a Chinese Government Friendship Award and in 2021 received the Hunan International Science and Technology Cooperation First Class Award.

Supported by JSPS KAKENHI Grant-in-Aid for Transformative Research Areas (A) “Material Science of Meso Hierarchy”