Research Projects

Non-Adiabatic Quantum Dynamics Method Development

Light-matter interactions/charge and energy transfer

Investigating the reaction dynamics of (photo)electrochemical systems has always been a challenge for theoretical simulations due to the intrinsic complex nature of the molecular processes involved. A big part of this complexity arises from the quantum mechanical nature of these reactions, for example, quantum transitions among multiple electronic states might be involved in electron transfer (ET) reactions as well as nuclear tunneling through reaction barriers in proton transfer (PT) processes. Shakib Theory Group is focused on tackling this challenge by developing accurate yet efficient approximate schemes which treat a small relevant part of the complex system quantum mechanically but the environmental DOFs classically. Please see the Publication page for more information and our recent perspective for an overview of these methodologies.

High-Throughput Materials Design and Discovery

Next-generation electrode materials for energy conversion and storage

2-Dimensional Electrically-Conductive Metal-Organic Frameworks (EC-MOFs) are a new family of 2D materials which offer electrical conductivity on top of other known properties of MOFs, including permanent porosity and exceptionally high surface area, promising unprecedented breakthroughs in producing high-performance and cost-effective batteries, semiconductors, and supercapacitors. In the last few years, Shakib Theory Group has immensely contributed to providing a deep understanding of the structural, electronic, and dynamical behavior of EC-MOFs at atomistic levels (Please see the Publication page for more information). However, considering the vast and virtually infinite chemical space of MOFs, it is extremely labor-intensive and time-consuming to synthesize all different combinations of building blocks to find the best materials for any desired application. A more efficient and systematic way is to create a comprehensive database of different classes of MOFs and then screen them for desired applications using accelerated high-throughput screening (HTS) techniques. Please visit our EC-MOF/Phase I database which is developed to facilitate HTS design and discovery of next-generation materials for energy conversion and storage and will be considerably expanded in near future.

Condensed-Phase Mixed Quantum-Classical Dynamics

Charge transfer in (photo)electrochemical energy conversion materials

Investigation of charge transfer/transport in multiconfigurational condensed-phase systems is not a trivial task. It requires a complete knowledge of the solid phase, liquid phase, and the interface between them. Low-energy electronic excitations are strongly modified by the coupling to lattice vibrations, i.e., phonons, which influences their transport and thermodynamic properties. This is more pronounced in flexible structures like EC-MOFs where dynamics of the solid framework can modify the interface and hence dynamics of charge transfer. On top of all, lies the computational cost of condensed-phase simulations which might not be affordable if the charge transfer dynamics is the phenomenon of interest. In our group, we strive to develop a computational interface that incorporates nuclear quantum effects (NQEs) into non-adiabatic dynamics of charge transfer reactions in condensed phases through Feynman’s path integral formalism and, at the same time, surmount the astronomical cost of direct simulation of such phenomena using analytical formulations for potentials, gradients and probabilities of non-adiabatic transitions (NATs) as implemented in our various in-house software. Please check the software page for more details.