My research focuses on computational chemistry approaches to understand nanoscale phenomena. Combining molecular dynamics simulations with machine learning techniques, I investigate self-assembly processes, biomolecular interactions, and catalytic mechanisms at atomic resolution.
Investigating the thermodynamic drivers of metal nanocluster assembly using enhanced sampling techniques. Developing machine-learned potentials to simulate assembly pathways over extended timescales. Current work focuses on ligand-mediated assembly mechanisms and their response to environmental stimuli.
Related PublicationCharacterizing interaction dynamics between proteins and monolayer-protected clusters through all-atom MD simulations. Developing collective variables to study binding thermodynamics and kinetics. Recent findings reveal sequence-dependent binding affinities with implications for biosensing applications.
Related PublicationElucidating reaction pathways in heterogeneous catalysis using metadynamics. Current focus on copper-iron bimetallic systems for C-H activation. Developing hybrid QM/ML approaches to achieve DFT-level accuracy in large-scale simulations of catalytic cycles.
Related PublicationIIT Hyderabad, India
Poster presentation
"Atomistic Details of Nanocluster Formation from Machine-Learned Potential-based Simulations"
IIT Bombay, India
Poster presentation
"Modeling Enzyme-like Catalytic Reaction on Ligand-protected Metal Nanoclusters"
IIT Madras, Chennai, India
Oral presentation
"Dynamics and Self-Assembly of Atomically Precise Nanoclusters"
Global Virtual Symposia (Online)
Oral presentation
"Modeling Enzyme-like Catalytic Reaction on Ligand-protected Metal Nanoclusters"
JNCASR, Bengaluru, India
Poster presentation
"Investigating Enzyme-like Photocatalytic Oxidation on Ligand-protected Metal Nanoclusters"
CECAM-HQ-EPFL, Lausanne, Switzerland
Workshop Attendee
"Hands-on training in PLUMED enhanced sampling techniques"
IIT Roorkee, India
Poster presentation
"DFT study of pTSA catalyzed Friedel Craft's reaction revealing concerted mechanism along with cooperative effect of HFIP"
IIT Delhi, India
Poster presentation
"DFT study of pTSA catalyzed Friedel Craft's reaction revealing concerted mechanism along with cooperative effect of HFIP"
NISER Bhubaneswar (Online)
Poster presentation
"NaCl as catalyst and water as solvent: Highly E-selective olefination of methyl-substituted N-heteroarenes with benzyl amines and alcohols"