Research Interests

Our research philosophy focuses on attacking problems in engineering and pure sciences and developing methods needed to solve them. We allow our students to go to the experimental research lab (in-house or with collaborators) only when a prediction has been established. Humanity is facing big problems in terms of energy, environmental, limited resources and we are trying to help some of these problems in ways we can help keep the planet habitable for humans. These problems are studied by developing or using established methods related to: Multiscale - Multiparadigm simulations (from atoms to continuum), Quantum Mechanics (DFT, MP, CCSD), Atomistic Simulations (MD, Force Field development, ReaxFF, Coarse grained FF), Statistical Mechanics (Soft matter), Computational Engineering (Chemical and Mechanical Eng., and Materials) and Machine Learning (Big Data). Thus, we borrow many techniques and approaches from diverse areas including chemical and mechanical engineering, material sciences, chemistry, physics, mathematics & computer science. Our work has been cited more than 3,280 times according to Google Scholar (March, 2017).

Some of the current applications of our methods include:
  • Artificial Photosynthesis Renewable Energy (Solar, Chemical, Electrical)
  • Energy Storage (Batteries, Fuel Cells, Artificial Photosynthesis)
  • Materials Design (Polymers, Membranes, PV, devices)
  • Biomaterials (biocompatible and Biomimetic)
  • Catalysis (organometallics, homogeneous and heterogeneous)
  • Electrochemistry (new materials and interfaces)
  • Crystallization Mechanisms (pharmaceuticals, high energy molecules)
  • Nanotechnology (Nanocrystals, Nanoparticles, Single Molecule Electronics)
  • Processes (Separation, devices)
In the past we have been dealing with particular problems of the phenomena mentioned above, some of these approaches have been published. the links below will explain briefly, what we have done and how we have done it:

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