Molecular Theory Group
home of the bond bundle

Richard Bader:

The Father of Atoms in Molecules Theory--What is an atom in a molecule and how does one predict its properties? These questions were posed in Bader's laboratory in the early 1970s where it was demonstrated that the topological and geometric properties of the charge density gives rise to a unique partitioning of some total system into a set of bounded spatial regions. The form and properties of the groups so defined faithfully recover the characteristics ascribed to the atoms and functional groups of chemistry.


Whether performing simulations, analysis or experiments, visualization provides insight and understanding of the mechanisms inside the data. Such information may be critical in pinpointing and solving problems, optimizing the design or production process, or explaining physical observations. Tecplot collaborates with MTG on the design of a new software package to help visualize the charge density and wavefunctions of molecules and solids.


QuesTek Innovations LLC is an innovative materials solutions company that designs and develops new materials in less than 50% of the time and at less than 30% of the cost of traditional empirical methods. The Company achieves dramatically reduced design and development times by including charge density analysis in its proprietary Materials by Design® technology.

Alexandrova Lab: Thjeory and Computation for Materials:

The core of this program is the design of new functional materials (artificial metalloenzymes, heterogeneous catalysis, alloys, molecular motors), guided by insights into chemical bonding, and accompanied by the development of the modern theory of chemical bonding. In a way, the "alter-ego" title of the program is "wave-function design for new functional materials."

Vienna ab-initio simulation package (VASP):

VASP is a fast an efficient method for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

Scientific Computing and Modeling (SCM):

SCM has a 30-year track record as a premium-quality quantum chemistry software package based on Density Functional Theory (DFT).