Next Generation Quantum Theory of Atoms in Molecules

Samantha Jenkins obtained her doctorate from Salford University in 2000. Then, she was a postdoctoral fellow at Sussex University, UK, and then McMaster University, Canada, before spending eight years in Sweden obtaining a track record of Industrial-based funding (KK Stiftelsen) and a docent in 2006 (associate professor level) before moving to Hunan Normal University in 2010 to become a professor and has won several National Natural Science Foundation of China (NSFC) grants. Her long-standing interest has been the development of the Quantum Theory of Atoms (QTAIM), in particular developing Next-Generation QTAIM that is the only chemical theory that can provide meaningful interpretations of isoenergetic situations. Steven Robert Kirk obtained his doctorate from Salford University in 2001 followed by a postdoctoral position in McMaster University, Canada. He was a senior project researcher in Sweden before moving to Hunan Normal University in 2010 to become an associate professor in 2010 and a full professor in 2011. He is the project manager for the open-source development-site QuantVec (renamed from AIMPAC2) approved by R.F.W. Bader, the founder of the theory of atoms in molecules (QTAIM). The following open-source and commercial software that includes but not limited to: Integrity, AIMALL, Abinit, Yambo, Gaussian09B, Quantum-Espresso, NWChem, SHARC-MD, OpenMOLCAS, Heidelberg MCTDH, QUANTICS and ORCA codes as well as our QuantVec package.

• Introduction to Computational Quantum Chemistry.- Exploring the Topological Origins of QTAIM.- Bridging Scalar QTAIM and Vector-Based Next Generation QTAIM.- The NG-QTAIM Interpretation of the Chemical Bond.