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.
Tecplot: 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: 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.
Avanced Water Technology Center (AQWATEC):AQWATEC is a Colorado School of Mines research center collaborating with the MTG to develop predictive tools for the water industry that will enable sustainable and energy efficient utilization of impaired water sources for potable and non-potable water supplies.
Combinatorial Sciences and Materials Informatics Collaboratory (CoSMIC):
CoSMICis an international research and education center promoting the use of informatics and combinatorial experimentation for materials discovery and design. The MTG collaborates with CoSMIC in the discovery of relationships between the electronic structure and the properties of molecules and solids.
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.
Amsterdam Density Functional (ADF): ADF has a 30-year track record as a premium-quality quantum chemistry software package based on Density Functional Theory (DFT).