ATHULYA S PALAKKAL
National University of Singapore, SRM Institute of Science and Technology, UNIVERSITY OF CALICUT
0000-0001-9812-9088
About
A Passionate designer of molecular modeling through advanced computational techniques. Discover novel porous adsorbents like Metal-Organic frameworks (MOFs), covalent organic frameworks (COFs) , hydrogen-bonded organic frameworks (HOFs) and screen their adsorption capacity via GCMC-High throughput screening. Expertise in force-field-based Monte Carlo simulation techniques, Density Functional Theory (DFT), force field generation, Toxic Gas Separation and Purification technologies, and adsorption and Physical Chemistry of Materials. Additionally, have a good eye on dynamics study via Ab-initio molecular dynamics.
Employment
-
National University of Singapore Research Fellow2023 - Present
-
SRM Institute of Science and Technology RESEARCH SCHOLAR2019 - 2023
Education
-
UNIVERSITY OF CALICUT MSc APPLIED CHEMISTRY2014 - 2016
Projects & Funding
Projects & funding information is unavailable.
Publications (27)
- Antagonistically Functionalized Cobalt‐Organic Framework Enabling Bifunctional Water Splitting and One‐Pot Synthesis of Bioactive 4H‐Pyrans via Synergistic Catalysis Save
- Are Hemilabile Metal–Organic Frameworks Overlooked as Promising Water-Stable Adsorbents? Elucidating Their Physical and Hydrolytic Properties Using Machine-Learned Potentials Save
- Water‐Resistant Fluoro‐Switchable MOF and Reconfigurable Bio‐Composite for Nanomolar Level Ultra‐Fast Monitoring of Organo‐Arsenic and Antibiotic Feed‐Additives Save
- Discovering Ultra-Stable Metal–Organic Frameworks for CO2 Capture from A Wet Flue Gas: Integrating Machine Learning and Molecular Simulation Save
- Custom‐Designed Robust MOF‐Catalyst for Scalable 1,4‐DHP Drugs With H–Bonding‐Mediated Tandem Hantzsch Condensation and Shape‐Reliant Friedel‐Crafts Alkylation Save
- Metal-halide porous framework superlattices Save
- Open‐Metal and Carboxamide‐Tethered Redox‐Active Undulated Framework for Mild‐Condition Synthesis of Therapeutic Drugs and Tandem Catalysis with Size‐Selectivity Save
- Custom-built charged covalent-organic polymer for elevated-temperature boosted separation cum selective and benign fixation of CO2 with bi-phasic iodine scavenging Save
- Digital design and discovery of biological metal–organic frameworks for gas signaling Save
- Hydrostable Fluorinated Metal–Organic Frameworks for CO2 Capture from a Wet Flue Gas: Multiscale Computational Screening Save