Research
Thrusts
..... Nanostructures
..... Biomimetics
..... Bio-Nano
Rodney Bartlett - Our main research emphasis is in the development of new quantum mechanical theory, primarily coupled-cluster (cc) and many-body perturbation theory (MBPT) and its application to chemically interesting problems in molecular structure, spectra, and reactivity. Recent developments also address the theory for extended systems like polymers, surfaces, and crystals.Other interests include non-linear optical properties of molecules; the prediction of molecules that don't exist but should like tetrahedral N4; predictive NMR (particularly coupling constants for carbocations and fluorinated molecules), IR, UV/vis (excited states in general for molecules like porphyrins), photoelectron, and ESR spectra; and the development of systematically improvable density functional methods by exploiting their relationship to CC/MBPT. These correlated methods for solving the Schrödinger equation have been incorporated into the ACES II program system, now in use at over 100 institutions.