Research | Rameshdeka

Scientific Contributions

Prof. Deka has worked on fundamental aspects of catalysis using both computational and experimental techniques. Using density functional theory calculations Prof. Deka has developed metal cluster and metal oxide catalysts for oxidation of CO to CO2 and then conversion of CO2 gas to value-aided chemicals. By performing DFT calculations Prof. Deka has investigated the electronic structure and reactivity palladium metal clusters and showed that neutral and cationic Pd4 clusters are very efficient in converting CO and CO2. His group makes extensive studies on the degradation mechanisms of volatile organic compounds using DFT and post Hartree-Fock methods. He also performs QM/MM calculations on zeolite supported metal clusters and used the hybrid system for catalysis. By developing a global optimization strategy, Prof. Deka’s group has determined the magic stable clusters of (SnO2)n and used them for conversion of CO2 to HCOOH. In the experimental field, Prof. Deka's group has synthesized several inorganic complexes inside zeolites, modified zeolites to use them as base catalysts, synthesized layered double hydroxides for photocatalytic degradation of organic pollutants from water and developed catalysts for biomass conversion

Prof. Deka has a keen interest in history of science. He collected documents from Heidelberg University, Germany about the 19th Century Assamese Chemist Dr. Radhikaram Dhekial Phookan and established that Dr. Phookan is the first Assamese to obtained Ph. D. degree (Indian Journal of History of Science 54, 2019, 93.) He also published the first research paper on Dr. John Berry White who played a vital role in developing tea, railways, coal and oil industries and medical education in Assam (Current Science, 120, 2021, 1259).

Catalysis - Computational

Reaction Intermediates of CO Oxidation on Gas Phase Pd4 Clusters: A Density Functional Study

(Journal of the American Chemical Society, 2009, 131, 13252–13254)

Light-induced synthesis of unsymmetrical organic carbonates from alcohols, methanol and CO2 under ambient conditions

(Chemical Communications, 2021, 57, 12800-12803)

Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 clusters

(PCCP, 2021, 23, 204-210)

Catalysis for Biomass Conversion

Recent trends in the pretreatment of lignocellulosic biomass for value-added products

(Frontiers in Energy Research, 2018, 6, 141)

Catalysis by Zeolites, LDH and Nanoparticles

Influence of zeolite framework on the structure, properties, and reactivity of cobalt phenanthroline complex: a combined experimental and computational study.

(The Journal of Physical Chemistry C, 2011, 115, 9601-9607)

Comparative Study of Potassium Salt-Loaded MgAl Hydrotalcites for the Knoevenagel Condensation Reaction

(ACS Omega, 2018, 3, 7086–7095)

Recent Advances in Nanoarchitectonics of SnO2 Clusters and Their Applications in Catalysis

(J. Nanosci. Nanotech., 2020, 20, 5153-5161)

Drug Design

Computational modelling of nanotube delivery of anti-cancer drug into glutathione reductase enzyme

(Scientific Reports, 2021, 11, 1-14)

Dynamics of Fullerene-Mediated Heat-Driven Release of Drug Molecules from Carbon Nanotubes

(The Journal of Physical Chemistry Letters, 2013, 4, 4126-4132)

Atmospheric Chemistry

Tropospheric degradation of 2-fluoropropene (CH3CFCH2) initiated by hydroxyl radical: Reaction mechanisms, kinetics and atmospheric implications from DFT study

(Chemosphere 2020, 238, 124556)

Tropospheric Oxidation of 1H-Heptafluorocyclopentene (cyc-CF2CF2CF2CF═CH−) with OH Radicals: Reaction Mechanism, Kinetics, and Global Warming Potentials

(ACS Earth Space Chem. 2021, 5, 1792–1800)

Ongoing Projects

Mechanochemical Synthesis of Pharmaceutical Solid Forms to Avoid Degradation of Moisture Sensitive Active Pharmaceutical Ingredients using Combined Crystal Engineering and Computational Approaches, Rs. 7,50,000/- (2021-2024).
Designing of platinum and ruthenium nanocluster supported catalysts for H2 production from glycerol: A computational approach, Rs. 31,00000/- (2021-2024).
Tuning metal oxide clusters for selective catalytic hydrogenation of CO2 to organic acids using Quantum chemical methods, Rs. 298060/- (2020-2023).
UGC-Consortium for Academic and Research Ethics, Rs. 500000/- per year (2020 - ).

Completed Projects

Theoretical investigation of methane oxidation catalyzed by metal nanoclusters supported on zeolites, Department of Science and Technology, Rs. 47,00,000/- (2017-2020).
Continuous Flow reaction-An Attempt to Miniaturization of some pharmaceutical processes, DST-SERB, New Delhi, amount: Rs. 47,40,120/- (2017-2020)
Studies on structure & dynamics of antisense molecules: Capability building for advanced research, Department of Biotechnology, New Delhi, amount: Rs. 61,95,000/- (2017-2020)
Profiles in History of Science from North-East India - A Delineation of one Scientist and two Medical Institutions of the Region that Trace their Origins back to the 19th Century, Indian National Science Academy, Rs. 7,80,000/- (2017-2019).
Hybrid Quantum Mechanics/Molecular Mechanics Calculation on Palladium Supported TiO2 for CO Oxidation, DST-UKIERI, New Delhi, amount: Rs.31,25,000 (2014-2015)
Computational Studies of Bare and Zeolite-Supported Metal Nanoclusters and their Application in Catalysis, Department of Science and Technology, New Delhi, amount: Rs. 53,00,000/- (2013-2016)
Synthesis, Characterization and Application of Novel Solid Base Green Catalysts for Nucleophilic Addition Reactions, Department of Science and Technology, New Delhi, amount: Rs. 30,30,200/- (2009-2012)
Computational studies of bare and zeolite-supported palladium nanoclusters and their application in catalysis, Department of Science and Technology, New Delhi, amount: Rs. 30,65,400/- (2009-2012)
Structure and stability of transition metal cations in the framework of ZSM-5 zeolite: an embedded cluster approach, Council of Scientific and Industrial Research, New Delhi, 2005-2008.
Synthesis and studies on Hetero-Ligand peroxo and polymer immobilized peroxo complexes of some transition metal, Department of Science and Technology, New Delhi, 2003-2006.
Structure-property relationship of zeolite catalysts: a computer modeling approach, by Department of Science and Technology, New Delhi, 2002-2005.