Catalysis & Molecular Modelling Lab
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Satyajit Dey Baruah and Ramesh Chandra Deka, Mechanistic details of CO to CO2 conversion over metal exchanged zeolite-Y catalysts, International Conference on Emerging Trends in Chemical Sciences (ETCS-2020), Department of Chemistry, Gauhati University, Guwahati, February, 13-15 2020
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Ramesh Ch. Deka, Plaban J. Sarma, Andrew Logsdail and Scott M. Woodley, A Pre-screened search of SnO2 Clusters on DFT energy landscape for designing efficient catalyst towards Hydrogenation of CO2, National Conference on Progresses in Material Science Research (PMSR) organised by the Department of Physics, Dibrugarh University, Dibrugarh, February, 04-06, 2020.
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Ramesh Ch. Deka1, Plaban J. Sarma1, Andrew Logsdail and Scott M. Woodley, Global Optimization of SnO2 Clusters in DFT Energy Landscape and Their Application in CO2 mitigation, 2019 International Conference on Nanospace Materials -Nanoarchitects in Nanospace Materials-, The University of Queensland, St Lucia Campus, Australia, October 1 - 4, 2019.
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Ramesh Ch. Deka, Basics of Computer Aided Drug Design, Science Academies’ Lecture Workshop on “Medicinal Chemistry and Natural Products: Approaches towards New Drug Discovery”, Rajiv Gandhi University, Itanagar, Arunachal Pradesh, September 25-27, 2019
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Ramesh Ch. Deka, Density Functional and Molecular Dynamics Methods in Designing Nano-drug Delivery Vehicles for Therapeutic Applications, Science Academies’ Lecture Workshop on “Medicinal Chemistry and Natural Products: Approaches towards New Drug Discovery”, Rajiv Gandhi University, Itanagar, Arunachal Pradesh, September 25-27, 2019
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Ramesh Ch. Deka, Modelling the catalytic activity of zeolites using hybrid QM/MM method, National Conference on Green, Sustainable and Evolving Sciences (GSES-2019) Cotton University, Guwahati, June 28-29, 2019
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Ramesh Ch. Deka, Degradation Mechanism and Kinetics of Volatile Organic Compounds by Small Radicals and Their Atmospheric Implications “Recent Advances in Molecules and Materials” (RA2M-2018), Haldia Institute of Technology, August 2-3, 2018
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Plaban J. Sarma and Ramesh Ch. Deka, Reduction of Carbon Dioxide to Formic Acid over Nanosized SnO2 Clusters: Mechanistic Query via DFT Approach, Nanomaterials Science, Technology and Applications, Department of Physics, Dibrugarh University, November 10-11, 2017.
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Pangkita Deka, Kumar Kashyap Hazarika, Ramesh Ch. Deka and Pankaj Bharali, Morphology Dependent Co3O4 Nanocrystals as Sorbent Materials for Wastewater Treatment, Nanomaterials Science, Technology and Applications, Department of Physics, Dibrugarh University, November 10-11, 2017.
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Nand Kishor Gour and Ramesh Ch. Deka, Degradation of HFE-7300 [n-C2F5CF(OCH3)CF(CF3)2] Initiated by OH Radical and Cl Atom and Fate of Alkoxy Radical: A DFT Study, Nanomaterials Science, Technology and Applications, Department of Physics, Dibrugarh University, November 10-11, 2017.
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Saheen Shehnaz Begum, Nand Kishore Gour and Ramesh Ch. Deka, Combined QM and MD Approach to Study the Interaction of Carmustine Mediated by Graphene Sheet onto DNA, Nanomaterials Science, Technology and Applications, Department of Physics, Dibrugarh University, November 10-11, 2017.
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Dikshita Dowerah, Plaban J. Sarma and Ramesh Ch. Deka, Computational Study on the Prediction of Global Minimum Structures of (MnO)n Clusters for n=1-10: A Pre-screened Approach Through DFT Energy Landscape, Nanomaterials Science, Technology and Applications, Department of Physics, Dibrugarh University, November 10-11, 2017.
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Satyajit Dey Baruah and Ramesh Ch. Deka, Theoretical Prediction on Stability of Platinum Clusters doped with Rhodium and Ruthenium for Controlled CO Adsorption, Nanomaterials Science, Technology and Applications, Department of Physics, Dibrugarh University, November 10-11, 2017.
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Pakiza Begum, Plaban J. Sarma, Ramesh C. Deka “Computational Studies on Catalytic Activity of Metal and Metal Oxide Clusters” National Conference on Hard and Soft Condensed Matter Physics, Department of Physics, Tezpur University, March 02-04, 2017.
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Ramesh Ch. Deka, “Density Functional Studies on Catalytic Activity of Metal Clusters and Metal Complexes Supported in Zeolites”, International Conference on Recent Advances in Materials Chemistry, Department of Chemistry, Utkal University, Bhubaneswar, February 24-26, 2017.
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Ramesh Ch. Deka and Prodeep Phukan, Radhikaram Dhekial Phookan-The First Indian Chemist to Publish Research Article, 20th CRSI National Symposium in Chemistry, Department of Chemistry, Gauhati University, February 3-5, 2017.
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Ramesh Ch. Deka, “Designing Carbon Nanotubes for Therapeutic Applications using Molecular Dynamics and Density Functional Methods” Accelerating Biology 2017: Delivering Precision, C-DAC, Pune University, Ganeshkhind, January 17 – 19, 2017.
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Pakiza Begum and Ramesh Ch. Deka, “Catalytic Activation of methane over gas phase and Metal-Oxide supported Transition Metal (Pd and Pt) subnanoclusters” APCAT-7, Asia-Pacific congress on Catalysis, Institute of Chemical Technology (ICT), Mumbai, January 17-21, 2017.
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Ramesh Ch. Deka, “Computational Studies on Metal Clusters and Metal Oxide Clusters and their Uses in Catalysis” National Symposium on Advances in Chemical Sciences, Department of Chemistry, Assam University, Silchar, January 11 – 12, 2017
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Ramesh Ch. Deka, “Density functional studies on catalytic activity of metal clusters and metal complexes supported in zeolites” International Conference on Emerging Trends in Nanomaterials Science & Technology, NIT, Nagaland, January 4-6, 2017.
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Ramesh Ch. Deka, “Understanding Mechanism of DNA damage” International Conference on "Chemistry and its Diversities” Department of Chemistry, St. Anthony’s College, Shillong, Meghalaya, November 24-25, 2016.
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Ramesh Ch. Deka and Pankaj Bharali, “Combined Theoretical-Experimental Studies on Catalytic Activity of Metal and Metal Oxide Clusters” UK-India Newton Researchers Link Workshop on Rational Designing of Catalysts for the Sustainable
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Theoretical Aspects of Metal Clusters and their Applications in Catalysis, International Symposium on Clusters, Cluster Assemblies and Nano-scale Materials, ISCANM-III, March 11-14, 2014, Harish-Chandra Research Institute, Jhunsi, Allahabad, India.
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Combined Quantum Mechanics and Molecular Mechanics in Studying Zeolite Catalysts, National Seminar on Recent Advances in Chemical Research (RACR-14), March 20-21, 2014, Rajiv Gandhi University, Doimukh, Arunachal Pradesh, India.
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Ramesh Ch. Deka, Density Functional Studies on Metal Clusters and Complexes and their Interaction with Zeolite Supports, Indo-UK Royal Society Joint Workshop on Catalysis at the Interface, February 11-13, 2013, IICT, Hyderabad.
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Subhi Baishya and Ramesh C. Deka, Zeolite Supported Atomic Gold and CO Oxidation: A Density Functional Investigation, 21st National Symposium on Catalysis, February 11-13, 2013, IICT Hyderabad.
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Bhupesh Kr. Mishra, Debajyoti Bhattacharjee and Ramesh C. Deka, Theoretical Study of the Interaction of NOx Adsorption on Small Bimetallic Gold-Silver Clusters, 7th RSC-CRSI and 15th CRSI National Symposium in Chemistry, January 31- February 3, 2013, BHU, Varanasi.
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Ramesh Ch. Deka, Combined Theoretical and Experimental Studies on Catalytic Activities of Metal Complexes Supported in Zeolite, 7th RSC-CRSI and 15th CRSI National Symposium in Chemistry, January 31- February 3, 2013, BHU, Varanasi.
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Nabinata Saikia and Ramesh Ch. Deka, Functionalized Single-Wall Carbon Nanotubes as a Carrier Module in Tuberculosis Chemotherapyu: an ab initio Study, Theoretical Chemistry Symposium, December, 19-22, 2012, IIT Guwahati.
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Subhi Baishya and Ramesh Ch. Deka, Effect of Water on CO Oxidation on Zeolite Supported Au Monomer: QM/MM Approach, Theoretical Chemistry Symposium, December, 19-22, 2012, IIT Guwahati.
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Sanchaita Rajkhowa and Ramesh Ch. Deka, Cross-Docking Study of a few Inha Proteins with Triclosan and some of its Derivatives, Theoretical Chemistry Symposium, December, 19-22, 2012, IIT Guwahati.
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Ramesh Ch. Deka, Theoretical Studies on Encapsulated Metal Complexes and Supported Metal Clusters in Zeolite-Y, National Symposium on Current Trends in Computational Chemistry, 16-17, March, 2012.
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Ramesh Ch. Deka, Combined Theoretical and Experimental Studies on Encapsulated Metal Complexes and Metal Clusters in Zeolite-Y, International Symposium on Advances in Chemical Sciences-2012, January 30, 2012, IIT, Guwahati.
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Ajanta Deka and Ramesh Ch. Deka, A computational study of CO adsorption on NaY zeolite supported gold monomers by ONIOM method, International Symposium on Advances in Chemical Sciences-2012, January 30, 2012, IIT, Guwahati.
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Ramesh Ch. Deka, Theoretical and experimental studies on zeolite supported metal clusters and metal complexes, “National Seminar on Inorganic Chemistry – 2011 and Celebration of 150th Birth Anniversary of Acharya P. C. Ray” July 8-9, 2011, Department of Chemistry, Jadavpur University, Kolkata- 700 032.
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Ramesh Ch. Deka, Reverse hydrogen spillover and CO oxidation on zeolite supported nanoclusters, Recent advances in synthesis and catalysis” (RASC-11), February 10-12, 2011, Department of Chemistry, Dibrugarh University
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Ramesh Ch. Deka and Ajanta Deka, Reactivity Studies on gold, platinum and palladium clusters using density functional theory, 20th National Symposium on Catalysis, December 19-22, 2010, IIT Madras, Chennai.
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Ramesh Ch. Deka, Reactivity of gold, platinum and palladium nanoclusters using density functional theory, National Conference on Frontiers in Chemical Sciences (FICS)-2010, December 3-4, 2010, IIT Guwahati.
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Ramesh Ch. Deka, Density functional studies on adsorption and oxidation of CO over gold and palladium nanoclusters, Humboldt Kolleg, Interface Between Chemistry & Biology: A Perspective, September 21-24, 2010, IICT, Hyderabad.
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Ramesh Ch. Deka, Density functional theory studies on bare and zeolite supported nanoclusters of gold and palladium, Indo-Hungarian Workshop on Future Frontiers in Catalysis, 16 – 18 February, 2010, IIT Madras.
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Ramesh Ch. Deka, Theoretical studies on gold and palladium nanoclusters, National Symposium on Recent Developments & Trends in Computational Chemistry, 12 – 13 March, 2010, NEHU, Shillong.
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Kalyan Kr. Hazarika, Nabin Ch. Barua, Ramesh Ch. Deka, “Density functional comparison of reactivity of anti-tuberculosis drug molecules” 42nd IUPAC Congress: Chemistry Solutions, August 02-07, 2009, SECC, Glasgow, United Kingdom.
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Ajanta Deka, Ramesh Ch. Deka and Amarjyoti Choudhury, Density functional studies on the structure and reverse hydrogen spillover in zeolite supported gold nano clusters, National Conference on Advances in Physical and Theoretical Chemistry (APTChem-2009), Calicut, 19 – 20 March 2009.
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Ramesh Ch. Deka, Density functional studies on the structure and reverse hydrogen spillover in zeolite supported nano clusters, 19th National symposium on Catalysis, National Chemical Laboratory, Pune, 18 – 21 January 2009.
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Kalyan K. Hazarika, Nabin C. Barua and Ramesh Ch. Deka, Reactivity Comparison of Artemisinin and its Synthetic Derivatives: A DFT Approach, World Association of Theoretical and Computational Chemists (WATOC), Sydney, Australia, 14-19 September 2008
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Md. Khorshed Alam, Katsuyoshi Nakamura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh Ch. Deka, Momoji Kubo, Akira Miyamoto, Study of Surface Reaction mechanisms over CeO2(111) using Ultra Accelerated Quantum Chemical Molecular Dynamics, The Meeting of Computational Chemistry, 2008, Ohokayama, Tokyo/May 22-23.
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Kamlesh Kumar Sahu, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh Ch. Deka, Momoji Kubo, and Akira Miyamoto, Applying Ultra Accelerated Quantum Chemical Molecular Dynamics techniques to study interactions in Enzyme, IREMC2008 - The 1st International Symposium "International Center Research & Education for Molecular Complex Chemistry", Katahira Campus, Tohoku University, Sendai/March 13-14.
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Arunabhiram Chutia, Zhigang Zhu, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh Ch. Deka, Momoji Kubo, and Akira Miyamoto, Influence of Chemical Topology of Carbon Black on their Electrical Properties: A Theoretical Investigation, The 1st International Symposium "International Center Research & Education for Molecular Complex Chemistry", Katahira Campus, Tohoku University, Sendai/March 13-14.
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Shah Rauf, Ai Suzuki, Riadh Sahnoun,, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh Ch. Deka, Momoji Kubo, and Akira Miyamoto, Quantum Chemical Molecular Dynamics approach to study the p53-DNA interaction, The 1st International Symposium "International Center Research & Education for Molecular Complex Chemistry", Katahira Campus, Tohoku University, Sendai/March 13-14
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Ramesh Ch. Deka, Executive Briefing Meeting on Flexible IT, System Solution Center, IBM, Bangalore, July 7, 2008.
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Pubalee Sarmah and Ramesh Ch. Deka, DFT-Based Reactivity and QSAR Studies on Anticancer Activity of cis-Platinum (II) Complexes, International Conference on the Interface of Chemistry-Biology in Biomedical Research, BITS Pilani, 22-24 February 2008.
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Bulumoni Kalita and Ramesh Ch. Deka, Stability of Palladium Nanoclusters Using Density Functional Theory, National Symposium in Chemistry (NSC-10), CRSI, Indian Institute of Science, Bangalore, February 1-3, 2008.
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A. Deka, A.K. Phukan and Ramesh Ch. Deka, Structure and Energetics of Small Gold Nanoclusters: A Density Functional Approach, 9th CRSI National Symposium in Chemistry, Department of Chemistry, University of Delhi, February 1-4, 2007.
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P. Sarmah and Ramesh Ch. Deka, Density Functional Based Global Reactivity of Platinum Anticancer Drugs, 9th CRSI National Symposium in Chemistry, Department of Chemistry, University of Delhi, February 1-4, 2007.
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P. Sarmah and Ramesh Ch. Deka, Fragment Molecular Orbital, CMDAYS-2006, Tezpur University, August, 29-31, 2006.
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Kalyan Kr. Hazarika, Nabin Ch. Barua and Ramesh Ch. Deka, “Reactivity of new synthetic derivatives of Artemisinin: a DFT based comparison”, International conference organized by The Royal Society of Chemistry “Faraday Discussion 135: Chemical Concepts from Quantum Mechanics”, September 04-06, 2006, University of Manchester, United Kingdom.
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B. Kalita and Ramesh Ch. Deka, Density Functional, CMDAYS-2006, Tezpur University, August 29-31, 2006.
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Ramesh Ch. Deka, V.A. Nasluzov, E.A. Ivanova, A.M. Shor, G.N. Vayssilov, N. Rösch, Preferential location of Ti in TS-1 zeolite: A density functional study using cluster embedding in a covalent elastic polarizable environment, 17th National Symposium on Catalysis, 18-20 January, 2005, Cental Salt & Marine Chemical Research Institute, Bhavnagar.
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Ramesh Ch. Deka, Structural investigation of zeolite catalysts using density functional methods, 34th National Seminar on Crystallography, 10-12 January, 2005, Gauhati University.
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Kalyan Kr. Hazarika, Ramesh Ch Deka and Nabin Ch Barua, “Molecular modeling studies on 2-methylheptylisonicotinate: designing of new anti-TB drug lead for synthesis”,7th National Symposium in Chemistry organized by Chemical Research Society of India held at the Indian Association for the Cultivation of Science, Kolkata, February 4-6, 2005.
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Ramesh Ch. Deka, Hybrid QM/MM investigation on the distribution of titanium atoms in T-sites of TS-1 zeolite, National symposium on chemistry at the inorganic and organic interphase, December 6-7, 2004, IIT, Guwahati.
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Kalyan Kr. Hazarika, Ramesh Ch. Deka and N. C. Barua, “Theoretical investigation on binding site interaction of Artemisinin and its derivatives with Heme”, National Symposium on Current Trends in Chemical Research, February 27-28, 2004, Department of Chemistry, Gauhati University, Guwahati.
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Ramesh Ch. Deka, V.A. Nasluzov, E.A. Ivanova, A.M. Shor, G.N. Vayssilov, N. Rösch, Embedded cluster investigation on the location of titanium centers in TS-1 zeolites, Molecular Quantum Mechanics – The No Nonsense Path to Progress (Conference in Honor of Prof. Nicholas Handy), July 24-29, 2004 – St. John’s College, Cambridge University, England.
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Ramesh Ch. Deka, Lewis acidity of alkali cation-exchanged zeolite catalysts: a hard-soft acid-base approach, 90th Session of Indian Science Congress Association, Bangalore University, January 3-7, 2003.
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Ramesh Ch. Deka, Abhijit Chatterjee and Rajappan Vetrivel, Energetic and electronic characteristics of different isomers of isobutylethylbenzene over H-Y zeolite catalysts. National Workshop on Catalysis, CSMCRI, Bhavnagar, December 20-22, 1995.
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Ramesh Ch. Deka and Rajappan Vetrivel, Computational studies on the diffusion pathways of aromatics in mordenite zeolite catalyst. Academy Discussion Meeting on Frontiers in Structural Chemistry, IIT, Madras, April 8-9, 1996
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Ramesh Ch. Deka and Rajappan Vetrivel, Characterization of Bronsted acidity of zeolite catalysts by positron annihilation spectroscopy, Raman Memorial Conference, University of Pune, November 7-8, 1996.
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Ramesh Ch. Deka and Rajappan Vetrivel, Influence of zeolite framework on diffusion energy barriers of alkylbenzenes in large pore zeolites, National Workshop on Catalysis, RRL, Thiruvananthapuram, December 11-13, 1997.
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Ramesh Ch. Deka and Rajappan Vetrivel, Diffusion energy profiles of alkylbenzenes in large pore zeolites: A molecular modelling study, XII International Conference on Computers in Chemical Research and Education, University of Pune, January 5-9, 1998.
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Ramesh Ch. Deka, Rajappan Vetrivel, Subramanian Yashonath, Koichi Mizukami, Hiromitsu Takaba, Momoji Kubo and Akira Miyamoto, Dynamics of ethylbenzene and styrene through zeolite membranes as investigated by force field based calculations, TOCAT 3, Tokyo, Japan, July 19-24, 1998.
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Ramesh Ch. Deka, Rajappan Vetrivel and Sourav Pal, Acidity and Basicity of Zeolites: A Quantum Mechanical Approach, Sixth Biennial Discussion Meeting in Theoretical Chemistry, School of Chemistry, University of Hyderabad, Hyderabad, December 26 - 28, 1998.
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Ramesh Ch. Deka, Nobuo Tajima and Kimihiko Hirao, Acidity and basicity of zeolite catalysts: A quantum chemical study, 4 th Theoritical Chemistry Conference, Tokyo Metropolitan University, May 11-13, 2000.
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Ramesh Ch. Deka and Kimihiko Hirao, Lewis acidity and basicity of zeolites and their interaction with organic molecules: A density functional study, Molecular Structure Conference, University of Tokyo, September 27-30, 2000.
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Ramesh Ch. Deka and Kimihiko Hirao, Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies, IPCAT-2 & Catsymp-15, NCL, Pune, January 23-25, 2001.
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Ramesh Ch. Deka, Investigation of Structure and reactivity of alkali-ion exchanged faujasite zeolite using QM/MM and density functional methods, 89th Session of Indian Science Congress Association, Lucknow University, January 3-7, 2002.
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Ramesh Ch. Deka, Acidic properties of [Al], [Ga], [Fe] and [B] substituted zeolites: a QM/MM apporach, National Catalysis Workshop, Gauhati University, March 8-10, 2002.