Area of research
Atomic and Molecular Physics, and Optics · Catalysis
Research interest
Research interests include Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Catalysis and Oxidation Reactions, and Catalytic Processes in Materials Science.
Computational Design of Zinc Single‐Atom Catalysts in Lantern Organic Framework
Partial Sigma Covalent Bonding in Transition Metals
A Computational Design of Covalently Bonded Mixed Stacking Cocrystals
Cover Feature: A Computational Design of Covalently Bonded Mixed Stacking Cocrystals (ChemPlusChem 5/2025)
Computational Design of 3D Lantern Organic Framework
Nature of partial sigma bond
Gagones A–F: Six prenylated chalcones from the heartwood of Mansonia gagei
Atom-Based Machine Learning Model for Quantitative Property–Structure Relationship of Electronic Properties of Fusenes and Substituted Fusenes
Computational Design of a Lantern Organic Framework
Computational Study on the Nature of Bonding between Silver Ions and Nitrogen Ligands
Computational Study on the Nature of Bonding between Silver Ions and Nitrogen Ligands
In search of suitable protein targets for anti-malarial and anti-dengue drug discovery
Gagones A–F: Six prenylated chalcones from the heartwood of Mansonia gagei
Application of Machine Learning in Developing Quantitative Structure–Property Relationship for Electronic Properties of Polyaromatic Compounds
Application of Machine Learning in Developing Quantitative Structure–Property Relationship for Electronic Properties of Polyaromatic Compounds
Machine Learning-Based Quantitative Structure–Property Relationships for the Electronic Properties of Cyano Polycyclic Aromatic Hydrocarbons
Quantum Mechanical-Based Quantitative Structure–Property Relationships for Electronic Properties of Two Large Classes of Organic Semiconductor Materials: Polycyclic Aromatic Hydrocarbons and Thienoacenes
Quantitative Structure–Property Relationships for the Electronic Properties of Polycyclic Aromatic Hydrocarbons
Density functional theory study of mechanism of epoxy‐carboxylic acid curing reaction
Migration and desorption of hydrogen atom and molecule on/from graphene
Performance of First-Principles-Based Reaction Class Transition State Theory
Kinetics of the C–C Bond Beta Scission Reactions in Alkyl Radical Reaction Class
ITR: Development of a Web-based Grid-Computing Environment for Research and Education in Computational Science and Engineering
Virtual Kinetic Laboratory
Theoretical Studies of Chemical Processes in Clusters, in Solution, at Solid-Gas and Solid-Liquid Interfaces
Theoretical Studies of Kinetics, Dynamics and Mechanisms of Polyatomic Bimolecular Gas Phase Chemical Reactions
NSF Young Investigator: Dynamics and Mechanistic Studies of Proton Transfer Reactions
Theoretical Study of Environmental Effects in Chemical Reaction Rates
Postdoctoral Research Fellowships in Chemistry