Professor, Department of Chemical SciencesTezpur University, Tezpur - 784 028Phone (Office): +91-3712-27 5058)Fax: +91-3712-267005/6E–mail: ramesh.AT.tezu.ernet.in

Academic Profile:

Professor, Tezpur University: 24-07-2010 till date

Associate Professor, Tezpur University: 28-06-2004 to 23-07-2010

Lecturer, Tezpur University: 21-05-2001 to 27-06-2004

Postdoc: 1.Tokyo University, 1999–2001, 2. Technical University of Munich, 2003-2004.

Ph. D.: under Dr. Rajappan Vetrivel, Catalysis Division, National Chemical Laboratory,

Pune (Pune

University), 1998

M. Sc.: Gauhati University, 1994

B. Sc.: Cotton College (Gauhati University), 1991

Awards/Honours:

1. DST-JSPS “Special Lecture Tour” programme, 2015

2. DST-UKIERI Collaborative Project, 2013

3. Bronze Medal, Chemical Research Society of India (CRSI) 2013.

4. Chemical Research Society of India (CRSI) Bronze Medal 2013

5. Hindustan Platinum Award by the Catalysis Society of India, 2005

6. Alexander von Humboldt Fellowship by the AvH Foundation, Germany (July 2003 to

September, 2004).

7. Dr. M.R. Bhiday Prize, by the Department of Physics, University of Pune, 1997

8. CSIR–UGC NET (Both JRF and Lectureship, 1994).

Post-Doctoral experiences and Foreign Collaboration:

1. University of Tokyo (Prof. K. Yamashita), March 4, 2016

Dr. Ramesh Chandra Deka

2. Department of Environmental and Chemical Engineering, Kogakuin University, Hachioji,

Tokyo (Prof. Hiromitsu Takaba), March 3, 2016

3. AIST Tsukuba (Dr. D. G. Fedorov), March 1-3, 2016

4. Tohoku University (Prof. A. Miyamoto), February 28-March 1, 2016

5. Kyushu University (Prof. Michihisa Koyama) February 25-27, 2016

6. Kyoto University (Prof. K. Morokuma) February 24-25, 2016

7. Advanced Institute for Computational Science (Host: Prof. K. Hirao), February 22-23,

2016

8. Visited University College London during 11.10.2015-25.10.2015

9. Visited University College London during 5.07.2015 to 19.07.2015

10. Visited University College London during 15. 06.2014 to 06.07.2014

11. Visited University College London during 27.04.2014 to 03.05.2014

12. Visiting Associate Professor, Miyamoto Laboratory, New Industry Creation Hatchery

Center, Tohoku University, Japan, January to March, 2008.

13. Alexander von Humboldt fellowship: One year and three month post-doctoral research

with Prof. Notker Rösch, Technische Universität München, Garching, Germany in the

field of QM/MM studies on TS-1 zeolites from September 2003 to September 2004 and

June-July, 2005.

14. Intelligent Modelling Laboratory fellowship: Two years of post-doctoral experiences

with Prof. Kimihiko Hirao, University of Tokyo, Japan, in the field of electronic

structure theory of materials from June 1999 – May 2001.

15. I visited the Royal Institution of Great Britain and University of Cambridge during May-

June 1998 for six weeks and worked with Prof. C.R.A. Catlow and Dr. Dewi W. Lewis

on molecular dynamic studies of mordenite zeolite at various temperatures.

Membership of scientific societies:

1. Life member, Chemical Research Society of India,

2. Life member, Assam Science Society

3. Life member, Catalysis Society of India

4. Life member, Society for Chemical Education, ASSAM

5. Life member, Indian Science Congress Association

Professional Service: Evaluation of Manuscript (Reviewer)

Journals – Chem. Rev., J. Am. Chem. Soc. (JACS), ACS Nano, J. Phys. Chem (JPC), J.

Comput. Chem; New J. Chem; Chem. Phys. Lett., Catal. Today, J. Mol. Catal., J. Mol.

Struct. (THEOCHEM), Med. Chem. Res., Physica B, Indian J. Phys., J. Poly. Mater.,

Fuel, J. Expermt. Nanosci, Molecular Informatics, Cata. Lett., Molecular Simulations, J.

Mol. Graphics Model.; Atmospheric Environment, J. Chem. Phys.

Research Interests:

Catalysis

DFT based Reactivity Descriptors

Computer Aided Drug Design

Molecular Dynamics

Theoretical studies of nanoclusters

RESEARCH ACCOMPLISHMENTS

Research Projects : 07

Post-doctoral Fellow Supervised : 03

Ph.D. Thesis Supervised : 08

M. Sc. Thesis Supervised : 17

Ph.D. Students Presently Working : 07

Publications in Standard Journals : 128

Conference / Seminar Presentations : 54

Book written : 03

Citation Index as of 13-05-2016 : 1431

h-index as of 13-05-2016 : 22

i10 index as of 13-05-2016 : 47

Mr. Plaban Jyoti Sarma

Qualification: Integrated M.Sc. in chemistry from Tezpur University,NET-LS (June 2014, June 2015), GATE (2015)Email: plaban2@tezu.ernet.in, plaban.tezu2010@gmail.com.Period: August 2015 onwards.Research Area: Theoretical study of supported small metal clusters forHydrocarbon-Selective Catalytic Reduction (HC-SCR).

Ms. Snigdha Dutta

Qualification: M.Sc. in chemistry from Tezpur University,CSIR-JRF (December 2012), GATE (2013)Email: snigdha@tezu.ernet.in, snig.mainu@gmail.com.Research Area: Magnetostructural Study of Transition Metal Complexes andClusters by Computational Methods.

Mr. Debajyoti Bhattacharjee

Qualifications: M.Sc. from Gauhati University (Inorganic Chemistry),CSIR-JRF (June 2011)E-mail: debaj@tezu.ernet.in, deba.bablu@gmail.com.Period: 2012 onwards.Research Area: Density functional calculations on gas phase and supportednanoclusters and their interaction with small molecules.

Ms. Dipshikha Bharali

Qualifications: M.Sc from Tezpur University (Catalysis), GATE (2011).E-mail: dipshi@tezu.ernet.in, shikhadiptezu@gmail.com.Period: 2012 onwards.Research Area: Experimental and theoretical study of metal complex intercalatedlayered double hydroxides and its applications in organic reactions.

Ms. Pakiza Begum

Qualification: M.Sc from Tezpur University (Catalysis)DST Inspire, SLET (2014)E-mail: pakiza@tezu.ernet.in, pakiza791@gmail.com.Period: 2011 onwardsResearch Area: Theoretical study on catalytic applications of zeolite and metal-oxide supported small palladium clusters

Group Members

Former Group Members

Dr. Rasna Devi

Research Associate, Tezpur UniversityE-mail: rasnad@tezu.ernet.inResearch Area: Synthesis, Characterization and Application of Novel Solid BaseGreen Catalysts for Nucleophilic Addition Reactions.

Mr. Iftikar Hussain

Qualification: M.Sc. from Tezpur University (Medicinal Chemistry).E-mail: iftikar@tezu.ernet.in, ifti.car.hussain@gmail.comPeriod: 2011 Onwards.Research Area: Density functional theory investigation on the anticancer activity ofsome newly developed metal based bioactive molecules.

Ms. Sanchaita Rajkhowa

Qualification: M.Sc. in Bioinformatics (Dibrugarh University)DST Inspire, GATE (2010)E-mail: sanchaita@tezu.ernet.in, sanch.raj2008@gmail.comPeriod: 2011 onwardsResearch Area: Antimalarial and antitubercular activities of some natural productsand their synthetic derivatives: A molecular modelling approach.

Ms. Pangkita Deka

Qualification: M.Sc from Tezpur University (Catalysis)E-mail: pangki@tezu.ernet.inPeriod: 2011 onwardsResearch Area: Synthesis, characterization and catalytic application ofnanostructured metal oxides.

Dr. Nand Kishor Gour

UGC Dr. D. S. Kothari Post Doctoral FellowEmail: nkgour1@tezu.ernet.in, gour_nand@rediffmail.comResearch Area: Theoretical and Computational Studies, Molecular Modelling,Kinetics of Combustion reaction, Volatile Organic Compounds and Atmosphericwith Oxidants.

Dr. Subhi Bhaishya Konwar

Assistant professorCMR Institute of Technology, Bangalore. Dept. of Chemistry.E-mail: jenny.subhi@gmail.comResearch Area: Computational studies of properties of bare and zeolite supportedpure and doped gold clusters.

Dr. Nabanita Saikia

Post Doctoral FellowE-mail: nabanita16@gmail.comPeriod: 2009 onwardsResearch Area: DFT, drug delivery, carbon nanotube.

Dr. Kusum Kumar Bania

Assistant Professor, Department of Chemical Sciences, Tezpur University.E-mail: kusum@tezu.ernet.inResearch Areas: Supramolecular chemistry of metal carboxylates, Encapsulation oftransition metal complex inside zeolite and their catalytic study.

Dr. Pankaj Bharali

Assistant Professor, Department of Chemical Sciences, Tezpur UniversityUGC Dr. D. S. Kothari Post Doctoral FellowE-mail: pankajb@tezu.ernet.inResearch Area: Catalysis, Shape and Size Controlled Metal Oxide Nanoparticles.

Dr. Bhupesh Kumar Mishra

Assistant Professor,D. N. Government College, Itanagar, Department of ChemistryUGC-Dr D S Kothari Post-doctoral Fellow.Email: bhupesh_chem@rediffmail.comResearch Area: Atmospheric Chemistry and Theoretical Studies on Nano-clustersDr. Pubalee Sarmah

Assistant ProfessorRoyal School of Engineering & Technology, GuwahatiE-mail:Research Area: Theoretical study of anticancer drugs and their interaction with DNA.

Dr. Bulumoni Kalita

Assistant ProfessorDibrugarh UniversityE-mail:Research Area: Theoretical study of gas phase and zeolite supported small palladiumclusters.Dr. Kalyan Hazarika

Technical Officer,Department of Molecular Biology and BiotechnologyTezpur UniversityE-mail: kalyan@tezu.ernet.inResearch Area: Theoretical study of antimalarial drugsDr. Paritosh Mondal

ProfessorDepartment of ChemistryAssam University, SilcharE-mail: paritosh_au@yahoo.co.inResearch Area: Organic Chemistry and Theoretical Chemistry

LIST OF PUBLICATIONS:

2016

1. Gour N. K., Mishra B. K., Hussain I., Deka R. C., Theoretical Investigation on the Kinetics and

Thermochemisty of H-atom Abstraction Reactions of 2-chloroethyl methyl ether

(CH3OCH2CH2Cl) with OH Radical at 298 K, Structural Chemistry, 2016 (in press)

2. Mishra, B. K., Lily M., Deka R. C., Chandra A. K. A Theoretical Insight on Atmospheric

Chemistry of HFE-7100 and Perfluoro-butyl Formate: Reactions with OH Radicals and Cl Atoms

and Fate of Alkoxy Radical, New Journal of Chemistry, DOI: 10.1039/c5nj02752g

3. Hussain I, Gour N. K., Deka R. C., Kinetics and thermochemistry of hydrolysis mechanism of a

novel anticancer agent trans-[PtCl 2 (dimethylamine)(isopropylamine)]: A DFT study, Chemical

Physics Letter, doi:10.1016/j.cplett.2016.03.041

4. Dey, M., Dutta, S., Sarma, B., Deka, R.C., Gogoi, N., Modulation of the coordination

environment: A convenient approach to tailor magnetic anisotropy in seven coordinate Co(II)

complexes, Chemical Communications, 2016, 52, 753-756.

5. Deka, P., Deka, R.C., Bharali, P., Porous CuO nanostructure as a reusable catalyst for oxidative

degradation of organic water pollutants, New Journal of Chemistry, 2016, 40, 348-357.

2015

6. Dutta, S., Deka, R.C., Zero field splitting in Mn (III) complexes: A comparative study of DFT

base Coupled-Perturbed and Pederson-Khanna approaches, Computational and Theoretical

Chemistry, 2015, 1072, 1-6.

7. Bose, R.S., Bora, P.P., Deka, R.C., Sarma, K.P., Removal of Cd(II) ion from aqueous solution by

powdered leaf biomass of Boehmeria listeri: equilibrium and kinetic studies, Desalination and

Water Treatment, 2015, 1-12.

8. Rajkhowa, S., Jha, A.N., Deka, R.C., Anti-tubercular drug development: Computational strategies

to identify potential compounds, Journal of Molecular Graphics and Modelling, 2015, 62, 56-

68.

9. Mishra, B.K., Gour, N.K., Bhattacharjee, D., Deka, R.C., Atmospheric chemistry of HFE-7000 (i-

C3F7OCH3) and isofluoro-propyl formate (i-C3F7OC(O)H): reactions with OH radicals,

atmospheric lifetime and fate of alkoxy radical (i-C3F7OCH2O•) – a DFT study, Molecular

Physics, 2015, 1-9.

10. Baishya, S., Deka, R.C., Activity of faujasite supported gold monomer towards water gas shift

reaction: hybrid density functional theory/molecular mechanics approach, RSC Advances, 2015,

5, 78864- 78873.

11. Bhattacharjee, D., Tiwari, L., Singh, H.J., Mishra, B.K., Deka, R.C., Theoretical investigation on

mechanism, kinetics and thermochemistry of gas-phase reactions of ethyl trifluoroacetate with OH

radicals, Journal of Fluorine Chemistry, 2015, 178, 79-85.

12. Sar, D., Bag, R., Bhattacharjee, D., Deka, R.C., Punniyamurthy, T., Iron(III)-Mediated Radical

Nitration of Bisarylsulfonyl Hydrazones: Synthesis of Bisarylnitromethyl Sulfones, Journal of

Organic Chemistry, 2015, 80, 6776-6783.

13. Bhattacharjee, D., Mishra, B.K., Deka, R.C., Effect of double aluminium doping on the structure,

stability and electronic properties of small gold clusters, Journal of Materials Science, 2015, 50,

4586-4599.

14. Konwar, L.J., Mäki-Arvela, P., Begum, P., Kumar, N., Thakur, A.J., Mikkola, J.-P., Deka, R.C.,

Deka, D., Shape selectivity and acidity effects in glycerol acetylation with acetic anhydride:

Selective synthesis of triacetin over Y-zeolite and sulfonated mesoporous carbons, Journal of

Catalysis, 2015, 329, 237-247.

15. Bhattacharjee, D., Mishra, B.K., Chakrabartty, A.K., Deka, R.C., Catalytic activity of anionic Au-

Ag dimer for nitric oxide oxidation: A DFT study, New Journal of Chemistry, 2015, 39, 2209-

2216.

16. Bharali, D., Devi, R., Bharali, P., Deka, R.C., Synthesis of high surface area mixed metal oxide

from NiMgAl LDH precursor for Nitro-aldol condensation reaction, New J. Chem., 2015, 39,

172-178.

17. Bhattacharjee, D., Mishra, B.K., Deka, R.C., Theoretical insight on atmospheric chemistry of

HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals

(CF3CF2CH(O•)OCH3/CF3CF2CH2OCH2O•), Journal of Molecular Modeling, 2015, 21, 1-8.

18. Begum, P., Gogoi, P., Mishra, B.K., Deka, R.C., Theoretical insight of nitric oxide adsorption on

neutral and charged Pdn (n = 1–5) clusters, Int. J. Quantum Chem. 2015, 115, 837-845.

2014

19. Deka, R.C., Mishra, B.K., Theoretical investigation of the atmospheric chemistry of methyl

difluoroacetate: Reaction with Cl atoms and fate of alkoxy radical at 298 K, 2014, 25, 1475-1482.

20. Mishra, B.K., Deka, R.C., A Theoretical Investigation on Kinetics, Mechanism and

Thermochemistry of the Gas-phase Reactions of Methyl Fluoroacetate with OH Radicals and Fate

of Alkoxy Radical, J. Phys. Chem. A. 2014, 118, 8779-8786.

21. Mishra, B.K., Lily, M., Chandra, A.K., Deka, R.C., Theoretical studies on atmospheric chemistry

of HFE‐347mcc3: reactions with OH radicals and Cl atoms, J. Phys. Organic Chem. 27 (2014)

811–817.

22. Mishra, B.K., Chakrabartty, A.K., Deka, R.C., A computational perspective on the kinetics and

thermochemistry of the gas phase reactions of 1, 1-Dichlorodimethylether (DCDME) with OH

radical at 298 K, Molecular Physics 2014, 112, 1512-1519.

23. Dutta, K., Deka, R.C., Das, D.K. A new fluorescent and electrochemical Zn2+ ion sensor based

on Schiff base derived from benzil and L-tryptophan, Spectrochimica Acta - Part A: Molecular

and Biomolecular 2014, 124, 124-129.

24. Bhattacharjee, D., Mishra, B.K., Chakrabartty, A.K., Deka, R.C., DFT and QTAIM studies

on structure and stability of beryllium doped gold clusters, Computational and Theoretical

Chemistry, 2014, 1034, 61-72.

25. Gour, N.K., Deka, R.C., Singh, H.J., Mishra, B.K., A computational perspective on

mechanism and kinetics of the reactions of CF3C(O)OCH2CF3 with OH radicals and Cl atoms at

298 K, Journal of Fluorine Chemistry 2014, 160, 64-71

26. Dutta, K., Deka, R.. C., Kumar Das, D., The first enhanced ring planarity based fluorescent "off-

on" sensor for Ca2+ ion, Journal of Luminescence, 2014, 148, 325-329

27. Deka, R.C., Mishra, B.K., A Theoretical Investigation on the Kinetics, Mechanism and

Thermochemistry of Gas-phase Reactions of Methyl Acetate with Chlorine Atoms at 298 K,

Chem. Phys. Lett. 595-596 (2014) 43-47.

28. Mishra, B.K., Lily, M., Chakrabartty, A.K., Deka, R.C., Chandra, A.K., A DFT study on

kinetics of the gas phase reactions of CH3CH 2OCF3 with OH radicals and Cl atoms, Journal of

Fluorine Chemistry, 2014, 159, 57-64.

29. Saikia, N., Deka, R.C., Density functional study on noncovalent functionalization of

pyrazinamide chemotherapeutic with graphene and its prototypes, New Journal of

Chemistry, 2014, 38, 1116-1128

30. Deka, R.C., Bhattacharjee, D., Chakrabartty, A.K., Mishra, B.K., Catalytic oxidation of NO

by Au2- dimers: A DFT study, RSC Advances, 2014, 4, 5399-5404.

31. Bhattacharjee, D., Mishra, B.K.., Deka, R.C. A DFT study on structure, stabilities and electronic

properties of double magnesium doped gold clusters, RSC Advances, 2014, 4, 56571-56581.

32. Mishra, B.K., Chakrabartty, A.K., Deka, R.C., A theoretical investigation on the kinetics and

reactivity of the gas-phase reactions of ethyl chlorodifluoroacetate with OH radical and Cl atom at

298 K, Structural Chemistry, 2014, 25, 463-470.

33. Rajkhowa, S., Deka, R.C., DFT based QSAR/QSPR models in the development of novel anti-

tuberculosis drugs targeting Mycobacterium tuberculosis , Current Pharmaceutical Design, 2014,

20, 4455-4473

34. Baishya, S., Deka, R.C. Catalytic Activities of Au6, Au6−, and Au6+ Clusters for CO oxidation: A

density functional study, Int. J. Quantum Chem., 114 (2014) 1559–1566.

35. Deka, R.C., Mishra, B.K. Theoretical studies on kinetics, mechanism and thermochemistry of

gas-phase reactions of HFE-449mec-f with OH radicals and Cl atom, J. Mol. Graph. Model. 53

(2014) 23-30.

36. Devi, R., Borah, R., Deka, R.C., Investigation of structural change and basicity of NaY zeolite

upon loading KF and their application in Henry nitroaldol reaction under microwave irradiation

condition, Catalysis Letters, 2014, 144, 1751-1758.

37. Gour, N.K., Deka, R.C., Singh, H.J., Mishra, B.K., Theoretical studies on kinetics, mechanism

and thermochemistry of gas–phase reactions of CF3CHFCF2OCF3 with OH radicals and Cl atoms

and fate of alkoxy radical at 298 K, J. Fluorine Chem. 166 (2014) 110-116.

38. Bania, K.K., Karunakar, G.V., Sarma, B., Deka, R.C., Effect of nanospace confinement on the

catalytic activity and stability of a chiral Schiff base complex (CuL; L=C22H24N2O4): A combined

experimental and theoretical study, ChemPlusChem, 2014, 79, 427-438.

39. Gour, N.K., Deka, R.C., Singh, H.J., Mishra, B.K. Theoretical study on the gas-phase

reactions of ethyl butyrate with OH radicals at 298 K, Monatshefte fur Chemie, 2014, 145, 1759-

1767.

40. Saikia, N., Deka, R.C., Adsorption of isoniazid and pyrazinamide drug molecules onto nitrogen-

doped single-wall carbon nanotubes: An ab initio study, Structural Chemistry, 2014, 25, 593-605.

41. Deka, P., Deka, R.C., Bharali, P., In situ generated copper nanoparticle catalyzed reduction of 4-

nitrophenol, New Journal of Chemistry, 2014, 38, 1789-1793.

42. Mishra, B.K., Lily, M., Chakrabartty, A.K., Bhattacharjee, D., Deka, R.C., Chandra, A.K.,

Theoretical investigation of atmospheric chemistry of volatile anaesthetic sevoflurane: Reactions

with the OH radicals and atmospheric fate of the alkoxy radical (CF3)2CHOCHFO: Thermal

decomposition vs. oxidation, New Journal of Chemistry, 2014, 38, 2813-2822.

43. Saikia, N., Jha, A.N., Deka, R.C., Molecular dynamics study on graphene-mediated pyrazinamide

drug delivery onto the pncA protein, RSC Advances, 2014, 4, 24944-24954.

44. Begum, P., Bhattacharjee, D., Mishra, B.K., Deka, R.C., Density Functional Study on Structures,

Stabilities and Electronic Properties of Size-Selected PdnSi q (n=1-7 and q=0,+1,-1) Clusters,

Theor. Chem. Acc. 133 (2014) 1418.

45. Mishra, B.K., Chakrabartty, A.K., Bhattacharjee, D., Deka, R.C., Theoretical investigation on

unimolecular decomposition of malonic acid: A potential sink for ketene, RSC Advances, 2014, 4,

38034-38039.

46. Mishra, B.K., Lily, M., Deka, R.C., Chandra, A.K., Theoretical investigation on gas-phase

reaction of CF3CH 2OCH3 with OH radicals and fate of alkoxy radicals

(CF3CH(O)OCH3/CF3CH2OCH 2O), Journal of Molecular Graphics and Modelling, 2014, 50,

90-99.

47. Nabanita Saikia and Ramesh Ch. Deka*, Adsorption of isoniazid and pyrazinamide drug

molecules onto nitrogen doped single–wall carbon nanotubes: an ab initio study, Structural

Chemistry 25 (2014) 593-605

48. Nabanita Saikia, Anupam Nath Jha and Ramesh Ch. Deka*, Dynamics of Fullerene Mediated

Heat Driven Release of Drug Molecules from Carbon Nanotubes, J. Phys. Chem. Lett. 4 (2013)

4126-4132.

49. Nabanita Saikia and Ramesh C. Deka*, Ab initio study on the noncovalent adsorption of

camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide, J.

Comput. Aided. Mol. Design. 27 (2013) 807-821.

50. Lakhinath Saikia, Dhrubajyoti Talukdar, Ramesh C. Deka and Ashim J. Thakur, J. Heterocyclic

Chem. 50 (2013) 1031.

51. Apurba Kalita, Ramesh C. Deka and Biplab Mondal, Reaction of a copper (II)–nitrosyl complex

with hydrogen peroxide: Phenol ring nitration through a putative peroxynitrite intermediate,

Inorganic Chemistry (2013) 10897-10903.

52. Pawan Chetri, Ramesh Ch. Deka* and Amarjyoti Choudhury, Structural and electronic properties

of stable Lin (n=2-10) clusters: A density functional study, Physica B 430 (2013) 74-80.

53. Bhupesh Kumar Mishra, Arup Kumar Chakrabartty and Ramesh Chandra Deka*, A Theoretical

Investigation on the Kinetics and Reactivity of the Gas-phase Reactions of Ethyl

Chlorodifluoroacetate with OH radical and Cl atom at 298 K, Structural Chemistry, 25 (2014)

463-470.

54. Kaku Dutta, Ramesh Ch. Deka, Diganta Kumar Das, A New On-fluorescent Probe for

Manganese (II) Ion, J. Fluoresc, 23 (2013) 1173-1178.

55. Arup Kumar Chakrabartty, Bhupesh Kumar Mishra, Debajyoti Bhattacharjee and Ramesh

Chandra Deka*, Theoretical study on the kinetics and branching ratios of the gas phase reactions

of 4, 4, 4-Trifluorobutanal (TFB) with OH radical in the temperature range of 250- 400 K and

atmospheric pressure, J. Fluorine Chem. 154 (2013) 60-66.

56. Nabanita Saikia, Anupam Nath Jha and Ramesh Chandra Deka*, Interaction of pyrazinamide

drug functionalized carbon and boron nitride nanotubes with pncA protein: a molecular dynamics

and density functional approach, RSC Advances 3 (2013) 15102-15107.

57. Kusum K. Bania, Galla V. Karunakar, Kommuru Goutham and Ramesh Chandra Deka*,

Enantioselective Henry Reaction Catalysed by “Ship in a Bottle” Complexes, Inorg. Chem. 52

(2013) 8017-8029.

58. Kusum Kumar Bania and Ramesh Chandra Deka*, “Zeolite-Y Encapsulated Metal Picolinato

Complexes as Catalyst for Oxidation of Phenol with Hydrogen Peroxide” J. Phys. Chem. C, 117

(2013) 11663-11678.

59. Sanchaita Rajkhowa, Iftikar Hussain, Kalyan K Hazarika, Pubalee Sarmah and Ramesh Ch.

Deka* Quantitative Structure-Activity Relationships of the Antimalarial Agent Artemisinin and

some of its Derivatives - A DFT Approach, Comb Chem High Throughput Screen 16 (2013)

590-602.

60. Bhupesh Kumar Mishra, Arup Kumar Chakrabartty, and Ramesh Chandra Deka*, Theoretical

investigation of the gas-phase reactions of CF2ClC(O)OCH3 with hydroxyl radical and the

chlorine atom at 298 K, J. Mol. Model. 19 (2013) 3263-3270.

61. Kaku Dutta, Ramesh Chandra Deka, Diganta Kumar Das, The First Bifluoride Sensor Based on

Fluorescent Enhancement, J. Fluoresc., 23 (2013) 823-828.

62. Nabanita Saikia, Sanchaita Rajkhowa and Ramesh Chandra Deka, Density functional and

molecular docking studies towards investigating the role of single-wall carbon nanotubes as

nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein, J.

Comput. Aided. Mol. Design., 27 (2013) 257-276.

63. Bhupesh Kumar Mishra, Arup Kumar Chakrabartty, Debajyoti Bhattacharjee and Ramesh

Chandra Deka, Theoretical study on the kinetics and branching ratios of the gas phase reactions

of 1, 1-Dichlorodimethylether (DCDME) with Cl atom, Struct. Chem. 24 (2013) 1621-1626.

64. Arup Kumar Chakrabartty, Bhupesh Kumar Mishra, Debajyoti Bhattacharjee and Ramesh

Chandra Deka, Mechanistic and Kinetics study of the Gas Phase Reactions of

Methyltrifluoroacetate with OH radical and Cl atom, Mol. Phys. 111 (2013 ) 860-867.

65. Bhupesh Kumar Mishra, Arup Kumar Chakrabartty and Ramesh Chandra Deka, Theoretical

Study on Rate Constants for the Reactions of CF3CH2NH2 (TFEA) with the Hydroxyl Radical at

298 K and Atmospheric Pressure, J. Mol. Model. 19 (2013) 2189-2195.

66. Nabanita Saikia and Ramesh Ch. Deka, Density functional study on the adsorption of isoniazid

drug onto pristine and B-doped single wall carbon nanotubes, J. Mol. Model. 19 (2013) 215-226.

67. Nabanita Saikia and Ramesh Ch. Deka, A comparison of the effect of nanotube chirality and

electronic properties on the π – π interaction of single-wall carbon nanotubes with pyrazinamide

antitubercular drug, Int. J. Quantum Chem. 113 (2013) 1272-1284.

68. Nabanita Saikia and Ramesh Ch. Deka, First principles study on the boron-nitrogen domains

segregated within (5,5) and (8,0) single-wall carbon nanotubes: Formation energy, electronic

structure and reactivity, Comput. Theor. Chem. 996 (2012) 11-20.

69. Kusum Bania and Ramesh Ch. Deka, Experimental and Theoretical Evidence for Encapsulation

and Tethering of 1, 10 Phenanthroline Complexes of Fe, Cu and Zn in Zeolite-Y, J. Phys. Chem.

C 116 (2012) 14295-14310.

70. Subhi Baishya and Ramesh Ch. Deka, Exploring Structures, Electronic and Reactivity Properties

of Au6Hn (n=1-12) clusters: A DFT approach, Comput. Theor. Chem. 1002 (2012) 1-8.

71. R. Konwarh, S. Pramanik, K. S. P. Devi, N. Saikia, R. Baruah, T. Maiti, R. C. Deka and N.

Karak, “Lycopene coupled ‘trifoliate’polyaniline nanofibers as multi-functional biomaterial” J.

Mat. Chem. 22 (2012) 15062-15070.

72. M. Sarma, V. Kumar, A. Kalita, R. C. Deka, and B. Mondal, Nitric oxide reactivity of copper(II)

complexes of bidentate amine ligands: Effect of chelate ring size on the stability of [CuII-NO]

intermediate, Dalton Trans., 41 (2012) 9543-9552.

73. Rasna Devi, Ruli Borah and Ramesh Ch. Deka¸ Design of Zeolite Catalysts for Nitroaldol

Reaction under Mild Condition, Appl. Catal. A: General 433-434 (2012) 122-127.

74. Nabanita Saikia, Swapan K. Pati and Ramesh Ch. Deka, First principles calculation on the

structure and electronic properties of BNNTs functionalized with isoniazid drug molecule,

Applied Nanoscience 2 (2012)389-400.

75. Ajanta Deka and Ramesh Chandra Deka, A density functional study on equilibrium geometries,

stabilities and electronic properties of Au5Li binary clusters, Applied Nanoscience 2 (2012) 359-

364.

76. Ramesh Ch. Deka, Subhi Baishya, Density Functional Investigation of Reverse Hydrogen

Spillover on Zeolite Supported Pd6 and Au6 Clusters, Catal. Today 198 (2013) 110-115

77. Kusum K. Bania, Dipsikha Bharali, B. Viswanathan, Ramesh Ch. Deka, Enhanced Catalytic

Activity of Zeolite Encapsulated Fe(III) Schiff Base Complex for Oxidative Coupling of 2-

Napthol, Inorganic Chemistry 51 (2012) 1657-1674.

78. Apurba Kalita, Pankaj Kumar, Ramesh Ch. Deka, and Biplab Mondal, First example of Cu(I)-

(2-O,O)nitrite complex derived from Cu(II)- nitrosyl, Chem. Commun. 48 (2012) 1251-1253.

79. Nilakshi Barua, Pubalee Sarmah, Iftikar Hussain, Ramesh Ch. Deka, Alak K. Buragohain, DFT-

based QSAR Models to Predict the Antimycobacterial Activity of Chalcones, Chemical Biology

& Drug Design 79 (2012) 553-559.

80. Subhi Baishya and Ramesh C. Deka, DFT/MM studies on activated adsorption of oxygen on

zeolite supported gold monomer, J. Chem. Phys. 135 (2011)244703.

81. Apurba Kalita, Pankaj Kumar, Ramesh Ch. Deka, and Biplab Mondal, Role of Ligand to Control

the Mechanism of Nitric Oxide Reduction of Copper(II) Complexes and Ligand Nitrosation,

Inorg. Chem. 50 (2011) 11868−11876.

82. Kusum Bania and Ramesh Ch. Deka, Influence of zeolite framework on structure, properties and

reactivity of cobalt phenanthroline complex: A combined experimental and computational study,

J. Phys. Chem. C 115 (2011) 9601-9607.

83. Pubalee Sarmah and Ramesh Ch. Deka, Stability and Proton Transfer in DNA Base Pairs of

AMD473-DNA Adduct, Chem. Phys. Lett. 508 (2011) 295-299.

84. A. Chutia, R. Sahnoun, R. C. Deka, Z. Zhu, H. Tsuboi, H. Takaba and A. Miyamoto, Local

electronic and electrical properties of functionalized graphene nano flakes, Physica B 406 (2011)

1665-1672.

85. Nabanita Saikia and Ramesh Ch. Deka, Density functional calculations on adsorption of 2-

methylheptylisonicotinate antitubercular drug onto functionalized carbon nanotube, Comput.

Theor. Chem. 964 (2011) 257-261.

86. Nabanita Saikia and Ramesh Ch. Deka, Theoretical study on pyrazinamide adsorption onto

covalently functionalized (5, 5) metallic single-walled carbon nanotube, Chem. Phys. Lett.,500

(2010) 65.

87. Bulumoni Kalita and Ramesh Ch. Deka, Nature of CO and NO interactions with Pd-H-ZSM-5

catalyst: A comparative study of DFT based cluster and ONIOM methods, Catalysis Letters 140

(2010) 205.

88. Pubalee Sarmah and Ramesh Ch. Deka, Hydrolysis and binding mechanism of AMD473 (cis-

[PtCl2(NH3)(2-picoline)]) with guanine: a quantum mechanical study, Journal of Molecular

Structure: THEOCHEM 955 (2010) 53-60.

89. Ajanta Deka, Ramesh C. Deka and Amarjyoti Choudhury, Adsorption of CO on gas phase and

zeolite supported gold monomers: A computational study, Chem. Phys. Lett. 490 (2010) 184-188.

90. Bulumoni Kalita and Ramesh Ch. Deka, Adsorption of CO on oxygen preadsorbed neutral and

charged gas phase Pd4 clusters: A density function study, J. Comput. Chem. 31 (2010) 2476-

2482.

91. Pubalee Sarmah and Ramesh Ch. Deka, Anticancer activity of nucleoside analogues: A density

functional theory based QSAR study, Journal of Molecular Modeling, 16 (2010) 411-418.

92. T. Onodera, Y. Morita, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A.

Endou, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo, A. Miyamoto, Tribochemical

reaction dynamics of molybdenum dithiocarbamate on nascent Iron surface: A hybrid quantum

Chemical/Classical molecular dynamics study, Journal of Nanoscience and Nanotechnology, 10

(2010) 2495-2502.

93. C. Lv, K. Ogiya, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H.

Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo, A. Miyamoto, Quantum chemistry study on

absorption spectra, electronic and electrical properties of organic dye on anatase(001), Journal

Nanoscience and Nanotechnology, 10 (2010)2434-2443.

94. H. Onuma, H. Tanno, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou,

H. Takaba, C. A. Del Carpio, M. Kubo, R. C. Deka, H. Kajiyama, T. Shinoda, A. Miyamoto,

Host emission from BaMgAl10O17 and SrMgAl 10O17 phosphor: Effects of temperature and defect

level, Journal of the Society for Information Display, 18, (2010) 211-222.

95. Kamlesh Kumar Sahu, Mohamed Ismael, Shah Md. Abdur Rauf, Ai Suzuki, Riadh Sahnoun,

Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba,

Ramesh Chandra Deka, Carlos A. Del Carpio, Momoji Kubo and Akira Miyamoto, Applying

ultra-accelerated quantum chemical molecular dynamics technique for the evaluation of ligand

protein interactions, Medicinal Chemistry Research, 19 (2010) 1-10.

96. Bulumoni Kalita and Ramesh C. Deka, Reaction intermediates of CO oxidation on gas phase Pd4

clusters: A density functional study, J. Am. Chem. Soc. 131 (2009) 13252-13254.

97. Kalyan K. Hazarika, Nabin C. Baruah and Ramesh C. Deka Molecular Structure and Reactivity

of Anti-tuberculosis Drug Molecules Isoniazid, Pyrazinamide and 2-Methylheptylisonicotinate: a

Density Functional Approach, Structural Chemistry 20 (2009) 1079-1085.

98. Bulumoni Kalita and Ramesh C. Deka, Investigation of reverse-hydrogen spillover on zeolite-

supported palladium tetramer by ONIOM method, Journal of Physical Chemistry C, 113 (2009)

16070-16076.

99. Z. Zhu, R. C. Deka, A. Chutia, R. Sahnoun, H. Tsuboi, M. Koyama, N. Hatakeyama, A. Endou,

H. Takaba, C. A. Del Carpio, M. Kubo, A. Miyamoto, Enhanced gas-sensing behaviour of Ru-

doped SnO2 surface: A periodic density functional approach, Journal of Physics and Chemistry

of Solids, 70 (2009) 1248-1255.

100. H. Tsuboi, A. Chutia, C. Lv, Z. Zhu, H. Onuma, H. R. Miura, a. Suzuki, R. Sahnoun, M.

Koyama, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo, A.

Miyamoto, An electrical conductivity prediction simulator based on TB-QCMD and KMC.

System development and applications, Journal of Molecular Structure: THEOCHEM, 903,

(2009) 11-22.

101. Ramesh C. Deka, Ajanta Deka and Akira Miyamoto, Density functional studies on the

structure and reverse hydrogen spillover in Au6 cluster supported on zeolite, Catalysis Letters,

131 (2009) 155-159.

102. Ramesh C. Deka, Paritosh Mondal, Ajanta Deka and Akira Miyamoto, DFT based reactivity

descriptors to predict the influence of alkali cations on the Brönsted acidity of zeolites, Bull.

Catal. Soc. India, 8 (2009) 140-155.

103. Ramesh C. Deka, Paritosh Mondal and Bulumoni Kalita, Adsorption of Small Molecules on

Ti-Zeolites: An Embedded Cluster Approach, The Icfai University Journal of Chemistry, 11

(2009) 38-56.

104. Pubalee Sarmah and Ramesh C. Deka, DFT-based QSAR and QSPR models of several cis-

platinum complexes: solvent effect, Journal of Computer-Aided Molecular Design, 23 (2009)

343-354.

105. Bulumoni Kalita and Ramesh C. Deka, DFT study of CO adsorption on neutral and charged

Pdn (n=1−7) clusters, The European Physical Journal D 53 (2009) 51-58.

106. Hideyuki Tsuboi, Asami Kato, Hiromi Sato, Fumie Hasekura, Saori Oda, Hiroshi Setogawa,

Chie Abe, Arnubhiram Chutia, Chen Lv, Zigang Zhu, Ryuji Miura, Ai Suzuki, Riadh Sahnoun,

Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio,

Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto, Development of a Multi-Scale

Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical

Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime

Simulation, Japanese Journal of Applied Physics, 48 (2009) 04C020.

107. Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi,

Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka,

Momoji Kubo, and Akira Miyamoto, Simulation of Electron Diffusion in TiO2 Porous Structures

in Dye-Sensitized Solar Cells, Jpn. J. Appl. Phys. 48 (2009) 04C166.

108. Michihisa Koyama, Hiroshi Fukunaga, Kei Ogiya, Tatsuya Hattori, Ai Suzuki, Riadh

Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del

Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto, Challenge toward Microstructure

Optimization of Irregular Porous Materials by Three-Dimensional Porous Structure Simulator,

Ceramic Engineering and Science Proceedings, 29(7) (2008) 135-150.

109. Ajanta Deka and Ramesh C. Deka, Structural and electronic properties of stable Aun (n=2-

13) clusters: A density functional study, J. Mol. Struct. THEOCHEM 870 (2008) 83-93.

110. Dmitri G. Fedorov, Jan H. Jensen, Ramesh C. Deka, Kazuo Kitaura, Covalent bond

fragmentation suitable to describe solids in the fragment molecular orbital method, J. Phys.

Chem. A 112 (2008) 11808.

111. P. Mondal, K.K. Hazarika, A. Deka and R. C. Deka, Density functional studies on Lewis

acidity of alkaline earth metal exchanged faujasite zeolite, Molecular Simulation, 34 (2008) 1121.

112. Pubalee Sarmah and Ramesh C. Deka, Density Functional Studies on the Electron Affinities

of DNA and RNA Bases, Molecular Simulation, 34 (2008) 879-885.

113. Pubalee Sarmah and Ramesh C. Deka, Solvent effect on the reactivity of cis-platinum(II)

complexes : A density functional approach, Int. J. Quantum Chem. 108 (2008) 1400-1409.

114. M. Koyama, D. Kim, B. Kim, T. Hattori, A. Suzuki, R. Sahnoun, H. Tsuboi, N. Hatakeyama,

A. Endou, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo, A. Miyamoto, Multi-scale

simulation approach for polymer electrolyte fuel cell cathode design. ECS Transactions 16

(2008) 57-66.

115. Bulumoni Kalita and Ramesh C. Deka, Stability of small Pdn (n=1-7) clusters on the basis of

structural and electronic properties: A density functional approach, J. Chem. Phys. 127 (2007)

244306.

116. P. Mondal and Ramesh C. Deka, Structure and stability of titanium atoms in TS-1 zeolite

using density functional theory, Bull. Catal. Soc. India, 6 (2007) 151-159.

117. Manab Sharma, Bhaskar J. Sarmah, Pradip Bhattacharyya, Ramesh C. Deka, Dipak K.

Dutta, Dicarbonylrhodium(I) complexes of aminophenols and their catalytic carbonylation

reaction, Applied Organometallic Chemistry 21, (2007) 255-263.

118. D. Kalita, Ramesh Ch. Deka, N. S. Islam, Density functional studies on structure and

reactivity of a dinuclear peroxovanadate(V) complex, Inorganic Chemistry Communication 10

(2007) 45-48.

119. Bulumoni Kalita and Ramesh Ch. Deka, Density Functional Studies on Structure and

Reactivity of Pdn Clusters for n = 1-13, Bull. Catal. Soc. India, 5 (2006) 110-120.

120. Ramesh Ch. Deka, Vladimir A. Nasluzov, Elena A. Ivanova Shor, Alexei M. Shor, Georgi

N. Vayssilov, and Notker Rösch, Comparison of All Sites for Ti Substitution in Zeolite TS-1 by

an Accurate Embedded-Cluster Method, J. Phys. Chem B, 109 (2005) 24304 – 24310

121. P. Mondal, C. Arunabhiram, K.K. Hazarika and R.C. Deka, Quantum chemical studies on

acidity of isomorphously substituted ZSM-5 zeolite, Bull. Catal. Soc. Ind. 3 (2004) 82-93.

122. Ramesh Ch. Deka, Ram Kinkar Roy and Kimihiko Hirao, Local reactivity descriptors to

predict the Lewis acidity of alkali cation-exchanged zeolites, Chem. Phys. Lett. 389 (2004) 186-

190.

123. Ramesh Ch. Deka, D. Ajitha and K. Hirao, Adsorption of small molecules in zeolites: a

local hard-soft acid-base approach, J. Phys. Chem. B 107 (2003) 8574-8577.

124. Paritosh Mondal, Kalyan K. Hazarika and Ramesh Ch. Deka, Reactivity of -

unsaturated carbonyl compounds towards nucleophilic addition reaction: a local hard-soft acid-

base apporach, Phys. Chem. Commun. 6 (2003) 24-27.

125. Ramesh Ch. Deka and Rajappan Vetrivel, Developing the molecular modelling studies for

diffusion in zeolites as a high throughput catalyst screening technique, Combinatorial Chemistry

& High Throughput Screening, 6 (2003) 1-9.

126. Ramesh Ch. Deka and Kimihiko Hirao, Lewis acidity and basicity of alkaline earth-

exchanged zeolites: a hard-soft acid-base approach, Bull. Catal. Soc. India. 1 (2002) 149-154.

127. Ramesh Ch. Deka and Kimihiko Hirao, Lewis acidity and basicity of cation-exchanged

zeolites: QM/MM and density functional studies, J. Mol. Catal. A 181(2002) 275-282.

128. Ramesh Ch. Deka, Nobuo Tajima and Kimihiko Hirao, Influence of isomorphous

substitution on acidity of zeolites: Ab initio and density functional studies, J. Mol. Struc.

(THEOCHEM) 535 (2001) 31-38.

129. Ramesh Ch. Deka, Ram Kinkar Roy and Kimihiko Hirao, Basicity of framework oxygen

atoms of alkali-exchanged zeolites: A hard-soft acid-base approach, Chem. Phys. Lett. 332 (2000)

576-582.

130. Ramesh Ch. Deka, Rajappan Vetrivel and Sourav Pal, Application of Hard-Soft Acid-Base

principle to study Bronsted acid sites in zeolite clusters: A quantum chemical study, J. Phys.

Chem. A, 103 (1999) 5978-5982.

131. Ramesh Ch. Deka, Rajappan Vetrivel and Akira Miyamoto, Computational studies on the

diffusion behaviour of alkylaromatics in large pore zeolites, Topics in Catal. 9 (1999) 225-234.

132. Ramesh Ch. Deka, Sourav Pal, Annick Goursot and Rajappan Vetrivel, Influence of zeolite

composition on the selectivity of alkylation reaction for the synthesis of p-isobutylethylbenzene: a

computational study, Catal. Today 49 (1999) 221-227.

133. Ramesh Ch. Deka and Rajappan Vetrivel, Molecular graphics and structural fitting of

aromatics in large pore zeolites, J. Molecular Graphics & Modelling 16 (1998) 157-161.

134. Ramesh Ch. Deka, Acidity in zeolites and their characterisation by different spectroscopic

methods, Indian J. Chem. Tech. 5 (1998) 109-123.

135. Ramesh Ch. Deka and Rajappan Vetrivel, Adsorption sites and diffusion mechanism of

alkylbenzenes in large pore zeolite catalysts as predicted by molecular modelling techniques,

Journal of Catalysis, 174 (1998) 88-97.

136. Ramesh Ch. Deka and Rajappan Vetrivel, Adsorption and diffusion characteristics of p-

isobutylethylbenzene in large pore zeolites as derived from molecular modelling methods, Studies

in Surface Science and Catalysis, 113 (1998) 643-649.

137. S. Sharma, R.C. DEKA, A.P. Singh and R. Vetrivel, The nature of active site and the

mechanism of selective chlorination of aromatics by zeolites K-L as predicted by molecular

modelling methods, Studies in Surface Science and Catalysis, 113 (1998) 675-682.

138. R. Vetrivel, R.C. DEKA, S.B. Waghmode, S. Sivasanker, K. Mizukami, H. Takaba, M.

Kubo and A. Miyamoto, Molecular modelling of adsorption and diffusion processes in zeolites in

relevance to environment protection, Studies in Surface Science and Catalysis, 120B (1998) 245-

282.

139. P. Bharathi, R.C. DEKA, S. Sivasanker and R. Vetrivel, Diffusional characteristics of

substituted anilines in various zeolites as predicted by molecular modeling methods, Catalysis

Letters 55 (1998) 113-120.

140. T. Selvam, D.N. Iyer, R.C. DEKA, A. Chatterjee and R. Vetrivel, A computational 'Expert

System' approach to design synthesis routes for zeolite catalysts, Studies in Surface Science and

Catalysis, 105 (1996) 133-140.

141. R. Vetrivel, R.C. DEKA, A. Chatterjee, M. Kubo, E. Broclawik and A. Miyamoto, Studies

on the molecular electrostatic potential inside the microporous material and its relevance to

their catalytic activity, in Molecular Electrostatic Potentials: Concepts and Applications,

Theoretical and computational chemistry, J.S. Murray and K. Sen (eds.), Elsevier Science,

Amsterdam, vol. 3 (1996) 509-541.

142. Ramesh Ch. Deka and R. Vetrivel, Computer aided search for shape selective zeolite

catalysts for the synthesis of p-isobutylethylbenzene, Chemical Communication (1996) 2397-

2398.

Ph. D. Thesis Guided (Awarded):

1. Subhi Baishya, Computational Studies of the Properties of Bare and Zeolite Supported Pure and

Doped Gold Clusters, viva will be held on 01-06-2015

2. Rasna Devi, Synthesis, Characterization and Application of Novel Solid Base Green Catalysts

for Nucleophilic Addition Reactions, 16-03-2015

3. Nabanita Saikia, Designing Carbon Nanotubes for Therapeutic Applications using Molecular

Dynamics and Density Functional Methods, 07-03-2014, Nanoscale Simulation Lab, Department

of Polymer Engineering, University of Akron, OHIO, USA.

4. Kusum Kr. Bania, A Combined Experimental and Theoretical Studies on Some Zeolite -Y

Encapsulated Transition Metal Complexes, 15-07-2013

5. Pubalee Sarmah, Quantum Chemical Structure-Reactivity Studies of Anticancer Drug Molecules

and an Insight into Drug-DNA Interaction, 2-5-2011.

6. Kalyan K. Hazarika, Reactivity of Some Bio-Active Natural Products and Their Synthetic

Analogs Towards Bio-Molecules: A Molecular Modeling Approach, 26-11-2010.

7. Bulumoni Kalita, Structural and Electronic Properties of Bare and Supported Palladium

Nanoclusters: A Density Functional Approach, 20-11-2010.

8. Paritosh Mondal, Molecular Modelling Studies on Structure and Reactivity of Cation Exchanged

and Isomorphously Substituted Zeolites, 13-04-2009.

Books written:

1. S. K. Ray, R. C. Deka, A. Hussain, H. K. Choudhury and K. Choudhury, Chapter 3 in “The

World of Chemistry”, Chemical Society, H.G. College, Guwahati, ISBN 978-81-929471-0-5,

2014.

2. B. Viswanathan, S. Kannan and R. C. Deka, Catalysts and Surface Characterization Techniques,

Narosa Publishing House Pvt. Ltd, 2010.

3. B. Kalita and R. C. Deka, Computational Studies of Palladium Nanoclusters, LAP Lambert

Academic Publishing, ISBN 978-3-8443-2480-8, 2011.

4. Pubalee Sarmah and R. C. Deka, Theoretical Aspects of Anticancer Drugs, LAP Lambert

Academic Publishing, ISBN 978-3-8443-8280-8, 2011.