Molecular Modeling Laboratory

Full range of molecular modeling techniques including Hartree-Fock, post-Hartree-Fock, and Density Functional ab inition methods, semi-empirical methods, molecular mechanics, and molecular dynamics for gas, solution and solid state materials. Wide range of property calculations possible including electrochemical oxidation and reduction potentials; photophysical properties including linear absorption coefficients and energies, fluorescence and phosphorescence energies and intensities, IR and Raman activities; first and second hyperpolarizabilities, two-photon absorption cross sections and energies; frequency dependent second harmonic generation, electro-optic Pockels effect, optical rectification, third harmonic generation, electric-field induced second harmonic generation, intensity dependent refractive indices (degenerate four-wave mixing), and optical Kerr effect coefficients; solvation energies, reactive intermediates, transition structures and energy barriers; intermolecular effects; conformational energies,; quasi-particle properties; non-Born-Oppenheimer surfaces; adiabatic and non-adiabatic ionization energies and electron affinities; thermochemical properties; crystal and molecular structures; polymer morphologies and chain packing; polymer dynamics; molecular shear; nanoparticle semiconductive and lattice properties; charge and energy transport; diffraction behavior.