Dr. Gaurav Jhaa

About

I specialize in theoretical and computational chemistry, focusing on DFT calculations and molecular/materials modeling. My expertise covers a range of dimensionalities, from 0D quantum dots to 3D structures, including 1D nano-rods/ribbons and 2D nanosheets. My main goal is to identify materials with improved performance in energy and environmental applications by elucidating their electronic structure and properties. I work at the intersection of Quantum Chemistry, Materials Science, Solid State Chemistry, Electrochemistry, and Catalysis, providing atomic-level insights that significantly contribute to experimental work. I am dedicated to gaining a comprehensive understanding of materials and molecules. Moreover, I am committed to innovative computational techniques that positively impact sustainability.

Employment

• King Fahd University of Petroleum and Minerals Scientist
  2026 - Present
• Indian Institute of Science Education and Research Mohali Postdoctoral Fellow
  2024 - 2026

Education

• PONDICHERRY UNIVERSITY Ph. D. (Theoretical and Computational Chemistry)
  2017 - 2024
• Pondicherry University M.Sc Chemical Sciences
  2014 - 2016
• University of Delhi B.Sc Chemistry Honours
  2011 - 2014

Projects & Funding

Projects & funding information is unavailable.

Publications (51)

• Solvent‐Dependent Adsorption and Sensing of Glycine on Coinage Metal Cluster Tetramer Nanoclusters (Ag, Au, Cu): A DFT/MD Study of Binding Motifs, Charge Transfer, and Optical Signatures
  ChemistrySelect 2026 DOI: 10.1002/slct.74096
  +Save
• Physicochemical, Spectral and Computational Insight into Intermolecular Interaction between Hydralazine Hydrochloride and Aspirin in Presence of Normal Saline
  Chemical Thermodynamics and Thermal Analysis 2026 DOI: 10.1016/j.ctta.2026.100372
  +Save
• Linkage-controlled nonlinear optical enhancement in ferrocenyl hydrazone derivatives
  Computational and Theoretical Chemistry 2026 DOI: 10.1016/J.COMPTC.2026.115812
  +Save
• From Lattice Distortion and Moisture Stability to Tandem Performance: First-principles Guided Design of Cs/Br-Alloyed FAPbI₃ for Perovskite/TOPCon Solar Cells
  2026 DOI: 10.2139/ssrn.7217983
  +Save
• DFT, spectroscopic and MD insights into teneligliptin (TLG) adsorption on Cu3 and Cu(111): Implications for SERS sensing and drug-metal interfaces
  Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2026 DOI: 10.1016/J.SAA.2026.127871
  +Save
• DFT investigation of glucose adsorption on Mg12O12 nanocage: Electronic structure, non-covalent interactions, and SERS enhancement mechanism
  Surface Science 2026 DOI: 10.1016/J.SUSC.2026.123048
  +Save
• DFT insights into dopamine adsorption on pristine and Ag-doped carbon nanotubes: implications for SERS sensing applications
  Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2026 DOI: 10.1016/J.SAA.2026.128311
  +Save
• Computational and spectroscopic insights into 2-(3-methylureido)acetic acid (MUA) adsorption and sensing on coinage bimetallic nanoclusters
  Chemical Physics 2026 DOI: 10.1016/J.CHEMPHYS.2026.113100
  +Save
• Computational Insights Into Melanin-Cu3/Ni3/Fe3/Zn3 Interactions for Sensing and Biomedical Applications
  ChemistrySelect 2026 DOI: 10.1002/SLCT.202506536
  +Save
• A naphthalene-based and hydroxyamide-functionalized hybrid Schiff base and its dimeric and dinuclear Zn(ii) complex: synthesis, structural and theoretical characterization, and optical, DPPH scavenging and in silico ADME properties
  New Journal of Chemistry 2026 DOI: 10.1039/D6NJ00512H
  +Save