Research Topics
Current Research Interests: molecular electronics, organic materials, electron transport, electronic structure theory, computational organic reactions, and small molecule reaction dynamics
Current Projects
1. Improved charge transport methods for the investigation of electron correlation effects in nanoscale electronic devices.
2. Mechanoluminescence in organic materials
3. Carbon Dioxide Capture and Catalysis
4. Quantum chemistry of organic reactions
Project 1: Improved charge transport methods for the investigation of electron correlation effects in nanoscale electronic devices.
The current primary focus for my research is to lead exploratory investigations using high accuracy electronic structure and electron transport techniques to uncover new and more efficient molecular devices for molecular electronics and renewable energy applications. To do this, my research group develops and employs novel Green’s function transport formalisms combined with unique type of electronic structure methods based on 2-electron reduced density matrix (2-RDM) mechanics and multiconfigurational pair density functional theory (MC-PDFT) which provide a improved descriptions of strong electron interactions. These techniques allow us to examine promising molecular electronic devices in order to better define the role of molecular electron-electron interactions in determining electron transport and provide experimentalists with useful feedback for the challenging task of designing new devices.
Project 2: Mechanoluminescence in Organic Materials
Mechanoluminescence (ML) is the emission of light from rupture or deformation of a solid due to mechanical stimuli. ML is very different from other types of light emission due to the fact that external electrical or optical excitation is not required to trigger luminescence. This gives ML materials highly coveted green properties making them excellent materials for applications involving illumination and imaging. The stress sensitivity of ML materials can also be utilized to create advanced sensors for civil and aerospace systems to enable wireless, in-situ, and real-time stress and impact sensing. Despite their numerous potential applications, the underlying mechanics and dynamics of ML materials, especially ones derived from organic compounds, are poorly understood. Thus, a comprehensive study on the effects of different molecular features on the N-alkyl carbazole template by the efficient synthesis of analogue libraries and theoretical analysis of the underlying ML mechanism would open the door to a brand new family of well understood renewable ML materials for a wide range of applications.
Project 3: Carbon Dioxide Capture and Catalysis
The reduction of environmental carbon dioxide is vital to solving the ongoing climate crisis. Carbon dioxide, however, is difficult to capture and convert into inert materials.Our focus is on providing computational/theoretical support for our experimental collaborators who are investigating novel electrode and calyatist designs for CO2 capture and electrocatalysis.This is a multipart collaborative project with multiple research groups at Rowan including the Mugweru, Ramanujachary, Hettinger, Lofland, and Yu groups.
Project 4: Quantum chemistry of organic reactions
In collaboration with the Perez Group at Rowan University, we computationally investigated the development of a novel acetyl nitrate mediated oxidative conversion of methyl ketones to carboxylic acid derivatives. We are continuing to investigate the mechanism behind this for this transformation and the unexplained experiment tautomerization products.
