By L.A. Curtiss, M.S. Gordon
This quantity illustrates the contributions that glossy recommendations in simulation and modeling could make to fabrics chemistry study and the extent of accuracy achieveable. whereas new advancements in simulation and modeling are mentioned to some degree, the key emphasis is on purposes to fabrics chemistry together with in components of floor chemistry, stable country chemistry, polymer chemistry and nanoscience. the outstanding development in either theoretical equipment and desktop expertise have made it attainable for computational chemistry to accomplish a brand new point of chemical accuracy that's offering major perception into the impression of chemical reactivity at the habit of fabrics and supporting to layout new materials.
Audience: Researchers, lecturers, and scholars in chemistry and physics.
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Additional info for Computational Materials Chemistry: Methods and Applications
4) The nonbonded contributions including the potential energy due to polarization were calculated for all intermolecular atom pairs (ij) and for the intramolecular atom pairs separated by more than two bonds.
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Computational Materials Chemistry: Methods and Applications by L.A. Curtiss, M.S. Gordon