Dr. Murali Gopal Muraleedharan

About me

I am a Principal Materials Scientist at Sentient Science. At Sentient, I develop next-gen computational materials science software.

Previously, I was a postdoctoral associate in the Computational Science and Engineering Division within the Computing and Computational Directorate, Oak Ridge National Laboratory. I earned my PhD in Aerospace Engineering from Georgia Institute of Technology under the guidance of Prof. Vigor Yang and Prof. Asegun Henry.

I am a trained Computational Materials Scientist, predominantly working at the nanoscale to theoretically understand structure- and size-dependent properties and phenomena distinct from those associated with individual atoms or molecules.


Research interests

My goal is to address the materials design and discovery challenges for a range of applications, not limited to energy storage, microelectronics, aerospace, automotive, catalysis, biomedical, glasses, polymers, etc. To achieve this goal, I conduct computational research to delineate the structure-property-processing relationship in materials using a broad range of predictive modeling tools spanning Density Functional Theory (DFT), ab initio/classical/coarse-grained Molecular Dynamics (MD) to continuum scale simulations and Machine Learning. My research areas and applications include:

  • Force-field development: Atomistic, coarse-grained, classical and Machine Learning force-fields

  • Materials design and discovery: High-throughput DFT integrated with Machine Learning

  • Computational spectroscopy: Theory development for WAXS, FTIR Scattering, STEM-EELS, XANES, etc.

Read more @Research @Publications


Georgia Institute of Technology, Atlanta, GA, USA

PhD, Aerospace Engineering, 2018

MS, Aerospace Engineering, 2015

National Institute of Technology, Calicut, Kerala, India

B.Tech, Mechanical Engineering, 2013

Professional Appointments

Sentient Science Corporation, Buffalo, NY, USA

Principal Materials Scientist, Nov 2022 - Present

Oak Ridge National Laboratory, Oak Ridge, TN, USA

Postdoctoral Associate, Feb 2021 - Oct 2022

Pennsylvania State University, State College, PA, USA

Postdoctoral Associate, Jan 2019 - Jan 2021

Awards and Recognitions

  • 2021 ORNL Your Science in a Nutshell (YSIAN) competition finalist

  • 2020 Outstanding Postdoctoral Research Award by the MUSE Energy Research Frontier Center (EFRC-MUSE)

  • 2016 David Weaver Best Student Paper Award by the AIAA Thermophysics Technical Committee

  • 2013 Oil and Natural Gas (ONGC) Scholarship for Academic Excellence, India

  • 2013 University Gold Medal in Mechanical Engineering, NIT Calicut

  • 2011 Rajiv Gandhi Talent Search Scholarship, Jawaharlal Nehru Center for Advanced Scientific Research

Contact Me

Email: muraligopal.m@gmail.com