A theory-guided approach to molecular electronics

The analysis, design, and simulation of molecular electronics systems requires of a theoretical bottom-up approach as an alternative to the top-down or phenomenological approach still used for microelectronics. Our approach consists in the use precise quantum first-principles (ab initio) theories to analyze, design, and simulate molecular electronic devices and systems for molecular electronics in order to obtain precise characteristics of all elements involved on a molecular chip. These ab initio results are used in nonlinear circuit solvers that permit us to combine highly nonlinear devices in a molecular circuit allowing us to determine "programmability" features of molecular devices. If this is the case, the molecules are proposed as potential candidates for chemical synthesis and further more precise analyses are performed including molecular dynamics simulations that allow studying the effects of pressure and temperature on the molecular chip.