Assistant Professor



Yamijala Chaitanya Sharma was born in Arasavilli, a village in the Srikakulam district of Andhra Pradesh, to Sri Ramaprasada Rao and Smt. Rajeeswari. He is an assistant professor in the Chemistry Department, and his expertise lies in the fields of computational chemistry and materials science. He is one of the developers of the quasi-diabatic (QD) PLDM scheme, and he implemented various nonadiabatic dynamics methods such as Ehrenfest, Fewest-Switches Surface-Hopping, QD-PLDM, and MMST in the DFTB+ package. During his Ph. D. and postdoctoral research career, he excelled in the areas of nonadiabatic dynamics, low-dimensional materials, bio-inorganic chemistry, organic photovoltaics, plasma-assisted catalysis, energy storage materials, and various other interdisciplinary research themes. Prior to his appointment, he did his postdoctoral research in the USA with Prof. Bryan Wong (University of California, Riverside), and with Prof. PengfeiHuo (Department of Chemistry, University of Rochester, New York). Earlier, he earned his M.S. and Ph. D. degrees from the chemistry and physics of materials unit, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR, Bangalore, India) under the supervision of Prof. Swapan K. Pati. For a brief period, he had also worked with Prof. S. Balasubramanian (JNCASR). All his early education (until B. Sc.) was in Srikakulam.


  • 2016 ー Ph. D. (Computational Chemistry and Materials Science) from JNCASR, Bangalore, India. Supervisor: Professor Swapan K. Pati.
  • 2011 ー M. S. (Materials Science) from JNCASR, Bangalore.
  • 2008 ー B. Sc. (Maths, Physics, and Chemistry) from Aditya Degree College, Srikakulam (affiliated to Andhra University).

Research Interests

  • Application of nonadiabatic molecular dynamics (NAMD) methods in organic photovoltaic materials and plasma-assisted catalysis
  • Next-generation energy storage materials such as Ca-ion batteries, Li-S batteries, etc.
  • Development and implementation of NAMD methods on CPU, GPU, and FPGA architectures.
  • Understanding the degradation of water pollutants such as Perfluoroalkyl substances.
  • Applications of electronic structure (DFT) and ab initio molecular dynamics methods in various materials
  • Bio-inorganic catalysis
  • Quantum Computing for Chemical applications

Representative Publications

Real-time degradation dynamics of hydrated per-and polyfluoroalkyl substances (PFASs) in the presence of excess electrons.
SS Yamijala, R Shinde, and  BM Wong, Physical Chemistry Chemical Physics 22 (13), 6804-6808, 2020. (Cover article, appeared in various news articles such as chemistry world,, etc.)

Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations.
JM Rodrı́guez, A Kalantar, SS Yamijala, MB Oviedo, W Najjar, and BM Wong. Journal of Chemical Theory and Computation 16 (4), 2085-2098, 2020. (Cover article)

Non-proteinaceous hydrolase comprised of a phenylalanine metallo-supramolecular amyloid-like structure.
P Makam, SS Yamijala, K Tao, LJW Shimon, DS Eisenberg, MR Sawaya, BM Wong, and Ehud Gazit. Nature Catalysis 2 (11), 977-985, 2019. (appeared in Nature News and views)

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics.
SS Yamijala, ZA Ali, and BM Wong The Journal of Physical Chemistry C 123 (41), 25113-25120, 2019. (Cover article)

Quasi-Diabatic Representation for Nonadiabatic Dynamics Propagation.
A Mandal#, SS Yamijala#, and P Huo. JJournal of Chemical Theory and Computation 14 (4), 1828-1840, 2018.
#=equal first authors

Linear and Nonlinear Optical Properties of Graphene Quantum Dots: A Computational Study.
SS Yamijala, M Mukhopadhyay, and SK Pati. The Journal of Physical Chemistry C 119 (21), 12079-12087, 2015.

 Electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line Stone-Wales (5–7 Pair) defects.
SS Yamijala, and SK Pati. The Journal of Physical Chemistry C 117 (7), 3580-3594, 2013.


Assistant Professor
  • +91-44-2257-4214
  • CYB , Department of Chemistry
  • Indian Institute of Technology Madras
  • Chennai - 600036

Honors and Recognitions

  • 2016: Peter Salamon Award (2016) at the Telluride Science Research Center (
  • 2012: Best Poster Award, In–house symposium, JNCASR, Bangalore, India
  • 2010: Best Poster Award, Theoretical Chemistry Symposium, IIT-Kanpur, India
  • 2008 – 2015: Integrated Ph.D. fellowship, JNCASR, Bangalore, India.
  • 2007 – 2008: Sanskrit fellowship, Scheme for Development of Sanskrit Education, Rashtriya Sanskrit Sansthan, India.

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Assistant Professor