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Faculty and Staff


 Inorganic Chemistry Faculty


Guoxiang (Emma) Hu
Computational Materials Chemistry
Remsen, Room
Phone: 718-997-
Personal Home Page

New Energy Solutions with Computational Chemistry <br>Efficient and sustainable energy harvesting and utilization is one of the prime challenges for the 21st century. Two key processes needed to accomplish this goal are (1) harvesting renewable solar energy, and (2) utilizing this energy for storage in solar fuels or for sustainable production of industrial chemical feedstocks through catalysis. As a computational chemistry group, we seek to understand the mechanisms harnessing energy and the chemical conversions of molecules at atomic-level understanding and reveal structure-property relationships. To fully grasp this, it is necessary to incorporate suitable techniques at different time and size scales. My group will use multiscale simulations expanding first principles density functional theory (DFT) to both larger scale simulations to feasibly screen wide chemical and structural spaces and to highly accurate techniques to describe complex electronic structures. More importantly, combining these varying techniques and scales provides insights towards developing superior catalysts and better electronic devices otherwise impossible with a single technique.​

 Office Information


Chair: Dr. Jianbo Liu

Deputy Chair: Dr. Seogjoo J. Jang 

Associate Chair: Dr. Sanjai Pathak

Secretary: Ms. Elizabeth L. Zoiner

Office Assistant: Ms. Kelly Barth

Remsen 206

Tel: 718-997-4100, 4482​

Questions regarding courses, programs, registration, etc.


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