Indian Association for the Cultivation of Science

Name : Abhijit Kumar Das

Department : School of Mathematical & Computational Sciences
Designation : Senior Professor
Contact : +91 33 2473 4971 (Ext:1257)
Email : spakd@iacs.res.in


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Theoretical and Computational Research Group

RESEARCH INTEREST

 

Theoretical Study of  Biological and Toxic compounds

Development of methodology to study van der Waals complexes.

Reaction mechanism to detoxify model Nerve agents in gas phase and on surface.

Hydrogen storage materials.

Chemical Vapor Deposition (CVD) from single source precursor.

Clusters and Catalytic oxidation on oxide clusters.

Controlling agostic phenomena by substitution and orientation

Structure and reactivity of Endohedral Metallofullerens (EMFs)

Binding interaction of metal ions with artificial amino acids

Superhalogen & Superalkali

Non-linear optical (NLO) properties of  complexes

Atmospheric chemistry and Astrochemistry


Academic Profile

Academic qualifications:

  • B.Sc., Ramakrishna Mission Residential College, Narendrapur, Calcutta University.
  • M.Sc., Science College, Rajabazar, Calcutta University.
  • Ph.D., Indian Association for the Cultivation of Science, Jadavpur University.                       

Post-doctoral experience:

  • 1996-97 Department of Chemistry, University of New Brunswick, NB, Fredericton, Canada (Advisor: Professor A. J. Thakkar) .                                
  • 2000-02 JSPS Fellow, Department of Synthetic Chemistry and Biological Chemistry, Faculty of Engineering, Kyoto University, Kyoto, Japan (Advisor: Professor Hiroshi Nakatsuji)

Positions held (in chronological order):

University/Institution                                      Period                          Position

Indian Association for the Cultivation           1998 to 2001              Lecturer

of Science, Dept. of Spectroscopy                                                                            

Indian Association for the Cultivation           2001 to 2005               Senior Lecturer          

of Science, Dept. of Spectroscopy

Indian Association for the Cultivation           2005 to 2010               Associate Professor    

of Science, Dept. of Spectroscopy

Indian Association for the Cultivation           2010 to 2015               Professor        

of Science, Dept. of Spectroscopy

Indian Association for the Cultivation           2015 to date                Senior Professor         

of Science, Dept. of Spectroscopy              


Group

Soumadip Banerjee


SRF
M.Sc., Indian Association for the Cultivation of Science, Kolkata
Computational Chemistry
intsb@iacs.res.in
Subhendu Sarkar


RA-I
M.Sc., Indian Institute of Technology, Madras
Computational Chemistry
spss3@iacs.res.in
Avik Ghosh


RA-I
M.Sc., Indian Institute of Technology, Kharagpur
Computational Chemistry
spag@iacs.res.in
Ria Sinha Roy


CSIR RA
PhD., IEST Shibpur
Computational Chemistry
mcsrsr2466@iacs.res.in
Suniti Ghosh


JRF
M.Sc., Burdwan University
Computational Chemistry
smcssg2662@iacs.res.in
Rama Rathi


JRF
M.Sc., Indian Institute of Technology, Kharagpur
Computational Chemistry
smcsrr2859@iacs.res.in


Publication



Publications

156. A torquoselective thermal 6π- electrocyclization approach to 1,4-Cyclohexadienes via solvent-aided proton transfer: experimental and theoretical studies

Jayanta Saha, Soumadip Banerjee, Sidhartha Malo, Abhijit Kumar Das, Indrajit Das

Chem. Eur. J. e202304009 (2024)

155. A Comparative Study of Electronic Structure, Adsorption Properties, and Optical Responses of Furan and Tetrahydrofuran Adsorbed Pristine, Al and Ga Doped B12X12 (X=N and P) Nanocages

Ria Sinha Roy, Soumadip Banerjere, Suniti Ghosh, Avik Ghosh, Abhijit K. Das

J.Mol.Struct. 1296, 136854 (2024)

154. Comparative analysis of Zn(II)-Complexes as model metalloenzyme for mimicking Jack Bean Urease

Rinku Ghanta, Tania Chowdhury, Avik Ghosh, Abhijit K. Das, Tanmay Chattopadhyay

Dalton Trans. doi.org/10.1039/D3DT03775D (2024)

153. Exploring the Effect of External Dopants on Electride Characteristics of Bimetallic Sandwich Complexes Based on B4N4H8 Ligand, M2(B4N4H8)2Ca2(M=Na and K) 

Ria Sinha Roy, Avik Ghosh, Soumadip Banerjere, Abhijit K. Das

New. J. Chem. 47, 22481-22494 (2023)

152. Ni(II)-Complex Anchored onto Magnetically Separable Oxidized Single Walled Carbon Nanohorn: A DFT Supported Mechanistic Approach for Hydrogen Borrowing Quinoxaline Synthesis

Sneha Biswas, Tania Chowdhury, Soumadip Banerjee, Koushik Dutta, Abhijit K. Das, Debasis Das

ACS Sustain. Chem. Eng. 11, 40, 14734-14753 (2023)

151. Conversion of Primary Alcohol to Ester in Presence of Ruthenium(II)-PNP Pincer Complex and Comparison with Isoelectronic (PNP)Os and (PNP)Rh+ Complexes: A Computational Study

Suniti Ghosh, Avik Ghosh, Soumadip Banerjee, Abhijit K. Das

Mol. Catal. 549, 113486 (2023)

150. Thermally-Activated Geometrical Regioselective EZ Isomerization-Enabled Cascade Sequences of Conjugated Dienals: Experimental and DFT Studies

Jayanta Saha, Soumadip Banerjee, Sidhartha Malo, Abhijit Kumar Das, Indrajit Das

Chem. Eur. J. 29, e202302335 (2023)

149. Thermodynamics and Spectroscopic properties of C2H5CONH2 Found in Sagittarius B2(N1)

Soumadip Banerjere, Avik Ghosh, Suniti Ghosh, Ria Sinha Roy, Tamalika Ash, Tanay Debnath and Abhijit K. Das

Comput. Theor.Chem. 1226, 114184 (2023)

148. Covalent Organic Framework as Metal-Free Photocatalyst for Dye Degradation and Radioactive Iodine Adsorption

Santu Ruidas, Avik Chowdhury, Anirban Ghosh, Avik Ghosh, Sujan Mondal, A.D.Dinga Wonanke, Matthew Addicoat, Abhijit Das, Arindam Modak, Asim Bhaumik

Langmuir 39, 11, 4071-4081 (2023)

147Theoretical Prediction of the Catalytic Efficiency of Non-metalated Pincer-like Phosphorus Compounds for the Hydrogenation of Carbon-monoxide with Ammonia-Borane

Tamalika Ash, Soumadip Banerjee, Abhijit Kumar Das

Chem. Phys. Lett. 817, 140405 (2023)

146. A Silver-Based Integrated System Showing Mutually Inclusive Super Protonic Conductivity and Photoswitching Behavior

Sayan Saha, Krishna Sundar Das, Pulak Pal, Soumyajit Hazra, Avik Ghosh, Sukhen Bala, Aswini Ghosh, Abhijit Kumar Das, and Raju Mondal

Inorg. Chem. 62, 8, 3485–3497 (2023)

145.A New Kind of Sandwich-Electride Complexes of Cyclooctatetraene Ligand M12(η8-C8H8)2M22(M1=Na,Kand M2=Ca,Mg): A Theoretical Study 

Ria Sinha Roy, Avik Ghosh, Soumadip Banerjee, Suniti Ghosh and Abhijit K. Das

Phys. Chem. Chem. Phys. 25, 4710-4723 (2023)

144.Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective

Subhendu Sarkar, Tanay Debnath, Abhijit K. Das

Theor. Chem. Acc. 142, 3 (2023)

143. Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study

Ria Sinha Roy, Avik Ghosh, Tamalika Ash, Soumadip Banerjee, Abhijit K. Das

Structural Chemistry 34, 539-551 (2023)

142.Design of Dual Purpose Fe-metallogel for Magnetic Refrigeration and Fabrication of Schottky Barrier Diode

Sayan Saha,Baisakhi Pal,Krishna Sundar Das,Pradeepta Kumar Ghose,Avik Ghosh, Avik De, Abhijit Kumar Das,Partha Pratim Ray,and Raju Mondal

Chemistry Select 7, e202203307 (2022)

141. Advances on Understanding Coke Gasification Process with CO2: A Report from Density Functional Theory

Tanay Debnath, Kaushik Sen, A. Suresh, Pratik Swarup Dash, Abhijit K Das

Chemistry Select 7 e202201539 (2022)

140. Dual Modification to Stabilize Non-IPR C72 Fullerene: A New Theoretical Strategy

Soumadip Banerjree, Tamalika Ash, Tanay Debnath, Abhijit K. Das

J. Mol. Graph. Model 117, 108289 (2022)
 

139. ZnAl2O4 Nanomaterial as Naked Eye Arsenate Sensor: A Combined Experimental and Computational Mechanistic Approach

Tania Chowdhury, Tonmoy Chakraborty, Avik Ghosh, Abhijit Das, Debasis Das

ACS. Appl. Mater. Interfaces 14, 28, 32457-32473 (2022)

138. Energetics and Spectroscopic properties of low-lying CaC6H2 isomers: an astrochemical perspective 

Avik Ghosh, Soumadip Banerjee, Subhendu Sarkar, Tanay Debnath, Tamalika Ash, Ria Sinha Roy and Abhijit K. Das

Chemistry Select 7, e202200763 (2022) 

137.Effect of O-substitution in imidazole based Zn(II) dual fluorescent probes in the light of arsenate detection in potable water: a combined experimental and theoretical approach

Sneha Biswas, Tania Chowdhury, Avik Ghosh, Abhijit K. Das, Debasis Das

Dalton Trans. 51, 7174 (2022)

136. Dehydrogenation of Ammonia-Borane to functionalize neutral and Li+-encapsulated C60, C70 and C36 fullerene cages: A DFT approach
 
Avik Ghosh, Soumadip Banerjee, Tanay Debnath, Abhijit K. Das
 

Phys. Chem. Chem. Phys. 24, 4022-4041 (2022)

135.Computational insights into the Multi-Diels-Alder reactions of neutral C60 and its Li+ encapsulated analogue: A DFT study

Tamalika Ash, Soumadip Banerjee,Tanay Debnath, Abhijit K. Das

Int.J.Quantum Chem. 122(2), e26824 (2022)

134Theoretical study of gas-phase detoxication of DMMP and DMPT using ammonia-borane and its analogous compound

Tamalika Ash,Tanay Debnath, Soumadip Banerjee, Avik Ghosh, Abhijit K. Das

J.Mol.Graph.Model 109, 108037 (2021)

133. Reduction of sulfur dioxide using superalkalis: A theoretical perspective

Subhendu Sarkar, Tanay Debnath, Abhijit K. Das

Comput. Theor. Chem. 1202, 113317 (2021)

132. Pyridine-pyrazole based Al(III) ‘turn on’ sensor for MCF7 cancer cell imaging and detection of picric acid

Sayan Saha, Avik De,  Arijit Ghosh, Avik Ghosh, Kaushik Bera,  Krishna Sundar Das, Sohel Akhtar, Nakul C. Maiti, Abhijit Kumar Das, Benu Brata Das, Raju Mondal

RSC Adv. 11, 10094 (2021)

131. Be2+ and Mg2+-decorated Sulflower: potential systems for molecular hydrogen storage

Soumadip Banerjee, Tamalika Ash, Tanay Debnath, Abhijit K. Das*

Int. J. Hydrogen Energy 46,17827 (2021)

130. Ammonia and borane activation by Tantalum Carbide cluster anion Ta2C4: A theoretical approach

Soumadip Banerjee, Tanay Debnath, Avik Ghosh, Abhijit K. Das

Int. J. Hydrogen Energy 46, 8401 (2021) 

129. Ru‐Catalyzed Cross Dehydrogenative Coupling Leading to Si−O and Si−S Bond Formations and Also Stimulating an Alternative Scope for Hydrogenation of C=O, C=N and N=N Bonds

Avik Ghosh, Tanay Debnath, Tamalika Ash, Soumadip Banerjee, Abhijit K. Das

Chemistry Select 5, 14900 (2020) 

128.Comprehensive Understanding of Multiple Binding of Artificial Amino Acids with Cu2+-Aqua Complex: A DFT Approach.

Tamalika Ash, Tanay Debnath, Avik Ghosh and Abhijit K. Das

Structural Chemistry 31, 155 (2020)

127. Interaction of moderately reactive molecules with organic superhalogens: a theoretical perspective.

Subhendu Sarkar, Tamalika Ash, Tanay Debnath and Abhijit K. Das

Mol. Phys.118, e1602739 (2020)

126.  Dehydrocyclization of Diamine Borane and Amine-Borane Alcohol catalyzed by 1-lithio-2-alkyl-1,2-dihydropyridine and its Na & K analogues : A DFT Analysis of  the Reaction Mechanism 

Avik Ghosh, Tanay Debnath, Tamalika Ash, Abhijit K. Das

Int. J. Hydrogen Energy 44, 28731 (2019) 

125. N-Heterocyclic Carbene-Catalyzed Umpolung of Imines for the Enantioselective Synthesis of Dihydroquinoxalines

Tamal Das, Avik Ghosh, Kuruva Balanna, Pradipta Behera, Rajesh Gonnade, Udaya Marelli, Abhijit K. Das, Akkattu Biju

ACS Catalysis 9, 4065 (2019) 

124. Comprehensive understanding of bi-functional behavior of PNP-Pincer complexes towards the conversion of CO into methanol and CO2: A DFT approach.

Tamalika Ash, Tanay Debnath and Abhijit K. Das

Chemistry Select 4, 10777 (2019)

123. Exploration of tautomerizations of succinimide and maleimide assisted by ammonia and methanol: a theoretical perspective.

Subhendu Sarkar, Tamalika Ash, Tanay Debnath and Abhijit K. Das

Theor. Chem. Acc. 138, 55 (2019) 

122. Formation of stable ionized complexes between coinage metal containing superhalogens and moderately reactive molecules: a DFT approach.

Subhendu Sarkar, Tamalika Ash, Tanay Debnath and Abhijit K. Das  

Structural Chemistry 30, 1221 (2019) 

121. H2-release from Alcohols, Thiols and compounds with Amino functionality promoted by Titanium(II) Sandwich Complex, [Cp2Ti]: a theoretical approach

Avik Ghosh, Tamalika Ash, Tanay Debnath, Abhijit K. Das

Structural Chemistry 30, 681 (2019) 

120. Exploration of assisting behavior of molecular-MO2 (M=Ti, Zr) reagents towards the detoxication of Tabun: A DFT Study.

Tamalika Ash, Tanay Debnath, Subhendu Sarkar, Pradip Gurey and Abhijit Kr. Das

Chem. Phys. Lett. 717, 164 (2019)

119. Exploration of M(100)-2x1 (M=Si, Ge) surface termination through hydrogen passivation using ethane and ammonia-borane derivatives: A theoretical approach.

Tanay Debnath, Tamalika Ash, Avik Ghosh, Subhendu Sarkar and Abhijit Kr. Das

Journal of Molecular Graphics and Modeling 87, 11 (2019) 

118. Designing ferromagnetism in Cu(II) complexes using an elusive near-orthogonal bridging mode of the pyrazole ring

Manasi Roy, Amit Adhikary, Tanay Debnath, Abhijit Kumar Das, Raju Mondal

Polyhedron 160, 46 (2019)

117. Towards a comprehensive understanding of the Si(100)-2x1 surface termination through hydrogen passivation  using methylamine and methanol: a theoretical approach.

Tanay Debnath, Tamalika Ash, Avik Ghosh, Subhendu Sarkar and Abhijit K. Das

J. Molecular Modeling 24, 286 (2018)

116.Atmospheric Fate of Criegee Intermediate Formed During Ozonolysis of Styrene in presence of H2O and NH3: The Crucial Role of Stereochemistry.  

Tahamida Banu, Kaushik Sen and Abhijit K. Das

J. Phys. Chem. A  122, 8377 (2018)

115. Exploration of H2X (X=O, S, Se) and HY (Y=F, Cl, Br) assisted H2-release from ammonia-borane and related compounds: Mechanistic Insights from Theoretical viewpoint.

Avik Ghosh, Tamalika Ash, Tanay Debnath, Abhijit K. Das

Theor. Chem. Acc. 137, 116 (2018)

114. Theoretical analysis of tautomerism of Succinimide and analogous compounds: Insights from DFT approach

Subhendu Sarkar, Tamalika Ash, Tanay Debnath and Abhijit K. Das

Structural Chemistry 29, 881 (2018)

113. Exploration of unprecedented catalytic dehydrogenation mechanism of Methylamine-water mixture in presence of  Ru-pincer complex: a systematic DFT study

Tanay Debnath, Tamalika Ash, Avik Ghosh, Subhendu Sarkar and Abhijit K. Das

J Catalysis 363, 164 (2018)

112. Mechanistic insight into the molecular TiO2-mediated gas phase detoxication of DMMP: a theoretical approach

Tamalika Ash, Tanay Debnath, Avik Ghosh and Abhijit K. Das

Chem. Res. Toxicol. 30, 1177 (2017)

111. Multiple Li+ and Mg2+ decorated PAHs: Potential systems for reversible hydrogen storage.

Avik Ghosh, Tanay Debnath, Tamalika Ash, Abhijit K. Das

RSC Advances 7, 9521 (2017)

110. Strategy towards designing seconducting polymer nanoparticle multichomophoric dye assembly.

Susmita Das, Bikash Jana, Tanay Debnath, Arindam Ghosal, Abhijit Kumar Das, Amitava Patra

J. Phys. Chem. C 121, 4050 (2017) 

109. Identification and Characterization of Intramolecular γ-halo Interaction in dcomplexes: a theoretical approach.

Tanay Debnath, Tamalika Ash, Subhendu Sarkar, Abhijit K. Das

J Molecular Modeling 23, 213 (2017)

108. Mechanistic insight into the enhancement of reactivity of C60+ in comparison with neutral C60 and EMFs towards different fundamental reactions : a DFT approach.

Tanay Debnath, Tamalika Ash, Jayanta K. Saha and Abhijit K. Das

ChemistrySelect 2, 4039 (2017)

107. Solvolysis of organophosphorous pesticide parathion with simple and α-nucleophiles: a theoretical study Chandan Sahu and Abhijit K. Das

 J Chem Sc 129, 1301 (2017)

106. Impact of metal-alkoxide functionalized linkers on H2 binding affinity: a density functional study.   

Tahamida Banu, Avik Ghosh and Abhijit K. Das

Chem. Phys. Lett.  658, 140 (2016)

105. Dehydrogenation of Lithium Hydrazinidoborane: Insight from Computational Analysis.

Tahamida Banu, Kaushik Sen, Tamakila Ash and Abhijit K. Das

 Int. J Hydrogen Energy 41, 18953 (2016)

104. Exploration of Unimolecular Gas-phase Detoxification Channels of Sarin and Soman: A Computational Study from the Perspective of Reaction Energetics and Kinetics.

Tamalika Ash, Tanay Debnath, Tahamida Banu and Abhijit K. Das

Chem. Res. Toxicol 29, 1439 (2016)

103. Investigation of agostic interaction through NBO analysis and its impact on β-hydride elimination and dehydrogenation: a DFT approach.   

Tanay Debnath, Tamalika Ash, Tahamida Banu, Abhijit K. Das

Theor. Chem. Acc. 135:175, 1-14 (2016)

102. Structural and Thermodynamical aspects of  Lin@Cx Endohedral Metallofullerens: a DFT approach.

Tanay Debnath, Jayanta K. Saha, Tahamida Banu, Tamalika Ash, Abhijit K. Das

Theor.  Chem. Acc. 135:167, 1-19 (2016)

101. Efficient White Light Generation from Ionically Self-Assembled Triply-Fluorescent Organic Nanoparticles.

Susmita Das, Tanay Debnath, Amrita Basu, Deepanwita Ghosh, Abhijit K. Das, Gary Baker and Amitava Patra 

Chemistry: a European Journal 22, 8855 (2016)

100. Theoretical exploration of the binding interactions of Cu+2 with D-penicillamine and its O- and Se-analogues .

Tamalika Ash, Tanay Debnath, Tahamida Banu and Abhijit K. Das

J Phys Chem B 120, 3467 (2016) 

99. Interactions between metal cations with H2 in the M- H2 complexes: performance of DFT and DFT-D methods.

Srimanta Pakhira, Tanay Debnath, Kaushik Sen and Abhijit K. Das

J. Chemical Sciences 128, 621 (2016)

98.  Hydrolysis of Ammonia Borane and Metal Amidoboranes: A Comparative Study.

Tahamida Banu, Tanay Debnath, Tamalika Ash, and Abhijit K. Das

J. Chem. Phys. 143, 194305 (2015)

97. The role of double-hybrid density functionals and correlation consistent basis sets in OCS-hydrocarbon complexes.

Srimanta Pakhira, Tanay Debnath, Kaushik Sen, Abhijit K. Das

Ind. J. Chem. 54A, 1369 (2015)

96. Decomposition of O,S-dimethyl methylphosphonothiolate by ammonia on magnesium oxide: a theoretical study  of catalytic detoxification of a chemical warfare

agent.

Chandan Sahu, Kaushik Sen, Deepanwita Ghosh and Abhijit K. Das

Phys Chem Chem Phys (PCCP) 17, 20231 (2015)

95. Molecular hydrogen binding affinities of metal cation decorated substituted benzene  systems: insight from computational exploration.

Tahamida Banu, Deepanwita Ghosh, Tanay Debnath, Kaushik Sen and Abhijit K. Das

RSC Advances 5, 57647 (2015)

94. Comprehensive study of methylation on Silicon (100)-2 x 1 surface: a density functional approach.

Tanay Debnath, Kaushik Sen, Deepanwita Ghosh, Tahamida Banu, Abhijit K. Das

J.Phy.Chem.A 119,4939,2015

93. Theoretical study of catalytic oxidation of CO on free PdxO2+(x = 4-6) clusters: Size dependent comparison of  combustion.

Chandan Sahu, Deepanwita Ghosh and Abhijit K. Das

RSC Advances 5, 42329 (2015)

92. Ferroelectric-like switching in the nematic phase of four-ring bent-core liquid crystals.

Sharmistha Ghosh, Nazma Begum, Srikanth Turlapati, Subir Kr. Roy, Abhijit. K. Das and Nandiraju V. S. Rao

J. Mater. Chem. C 2, 425 (2014) 

91. Fluorene-based chemodosimeter for “turn-on” sensing of cyanide by hampering ESIPT and live cell imaging.

Manas Kumar Bera, Chanchal Chakraborty, Pradeep Kumar Singh, Chandan Sahu, Kaushik Sen, Samir Maji, Abhijit Kumar Das and Sudip Malik

J. Material Chemistry B 2, 4733 (2014)

90. Catalytic role of borane and alane in hydrogen release from cyclic amine adducts CnH2n+1N∙XH3

[X=B, Al; n = 2−5]: a theoretical interpretation

Kaushik Sen, Tahamida Banu, Tanay Debnath, Deepanwita Ghosh and Abhijit K. Das

RSC Advances 4, 21924 (2014)

89. Towards a comprehensive understanding of the chemical vapor deposition of titanium nitride using Ti(NMe2)4: a density functional theory approach.

Kaushik Sen, Tahamida Banu, Tanay Debnath, Deepanwita Ghosh, and Abhijit K. Das*

Dalton Transaction 43, 8877 (2014)

88. Theoretical Study of Efficiency of Metal Cations (Mg+, Ca+, and Ag+) for Effective Hydrogen Storage

Kaushik Sen, Srimanta Pakhira, Chandan Sahu and Abhijit K. Das

Mol. Phys. 112, 182 (2014)

87. Cyclic amine-borane adducts [CnH2n+1N∙BH3 (n=2-6)] as chemical hydrogen storage systems: a computational analysis

Tahamida Banu, Kaushik Sen, Deepanwita Ghosh, Tanay Debnath and Abhijit K. Das

RSC Advances 4, 1352 (2014)

86. Structure, stability and dissociation of small ionic silicon oxide clusters SiOn+(n=3, 4)]: Insight from density functional and topological exploration.

Kaushik Sen, Deepanwita Ghosh, Srimanta Pakhira, Tahamida Banu and Abhijit K. Das

J. Chem. Phys. 139, 234303 (2013)

85. A Computational Study of Detoxification of Lewisite Warfare Agents by British Anti Lewisite: Catalytic Effects of water and Ammonia on Reaction Mechanism

and Kinetics.

Chandan Sahu, Srimanta Pakhira, Kaushik Sen and Abhijit K. Das

J. Phys. Chem. A 117, 3496 (2013)

84. Kinetics and Mechanism of Tropospheric oxidation of Vinyl Acetate Initiated by OH Radical: A  Theoretical Study

Debasish Mandal, Chandan Sahu, Sabyasachi Bagchi and Abhijit K. Das

J. Phys. Chem. A  117, 3739 (2013)

83. Performance of Dispersion-Corrected Double Hybrid Density Functional Theory: A Computational Study of OCS- hydrocarbon van der Waals complexes

Srimanta Pakhira, Kaushik Sen, Chandan Sahu and Abhijit K. Das

J. Chem. Phys. 138, 164319 (2013)

82. Binding Affinity of Substituted Ureido-Benzenesulfonamide Ligands to the Carbonic Anhydrase Receptor: A Theoretical Study of Enzyme Inhibition

Chandan Sahu, Kaushik Sen, Srimanta Pakhira, Bhaskar Mondal and Abhijit K. Das

J. Comput. Chem. 34, 1907 (2013)

81. Association reaction between SiH3 and H2O2: a computational study of the reaction mechanism and kinetics.

Kaushik Sen, Bhaskar Mondal and Abhijit K. Das

Theoretical Chemistry Accounts 132, 1375 (2013)

80. Interaction between Group II b Divalent Transition Metal Cations and 3-Mercaptopropionic Acid: A Computational and Topological Perspective.

Sabyasachi Bagchi, Debasish Mandal, Deepanwita Ghosh and Abhijit K. Das

J. Phys. Chem. A 117, 1601 (2013)

79. Dispersion corrected double hybrid and gradient corrected density functional theory study of light cation–dihydrogen (M+–H2, where M = Li, Na, B and Al) van

der Waals complexes.

S. Pakhira, C. Sahu, K. Sen and A. K. Das

Structural Chemistry 24, 549 (2013)

78. Mechanism and Kinetics for the Reaction of O(3P) with DMSO: A Theoretical Study.

Debasish Mandal, Sabyasachi Bagchi, Abhijit K. Das

Chem. Phys. Lett. 551, 31 (2012)

77. Aminolysis of a Model Nerve Agent: A Computational Reaction Mechanism Study of O, S - Dimethyl Methylphosphonothiolate. 

Debasish Mandal, Kaushik Sen and Abhijit K. Das

J. Phys. Chem. A 116, 8382 (2012)

76. Can two T-shaped isomers of C2H2-OCS van der Waals complex exist?

S. Pakhira, C. Sahu, K. Sen and A. K. Das

Chem. Phys. Lett. 549, 6 (2012)

75. Spectroscopic Properties, Potential Energy Surfaces and Interaction Energies of RgClF (Rg = Kr and Xe) van der Waals Complexes.

S. Pakhira and A. K. Das*

Euro. Phys. J D 66, 144 (2012)

74. Nature of Lead-Sulfur interaction in [PbII(S2COEt)n]2-n (n=1,2,3,4) complexes: Topological exploration and NBO analysis.

D. Ghosh, K. Sen, S. Bagchi and A. K. Das

New J. Chem. 37, 1408 (2013)

73. Density Functional Theory Study of Interaction, Bonding and Affinity of Group IIb Transition Metal Cations with Nucleic Acid Bases

S. Bagchi, D. Mandal, D. Ghosh and A. K. Das

Chemical Physics 400, 108 (2012)

72. Theoretical study of spectroscopy, interaction and dissociation of linear and T-shaped isomers of RgClF (Rg = He, Ne and Ar) van der Waals complexes.     

S. Pakhira, D. Mandal, B. Mondal and A. K. Das

Structural Chemistry 23, 681 (2012)

71. Nucleophilic Degradation of Fenitrothion Insecticide and Performance of Nucleophiles: A Computational Study

D. Mandal, B. Mondal and A. K. Das

J. Phys. Chem. A 116, 2536 (2012)

70. Structure and coordination in mono and dinuclear Zn(II)-Pyrrolidine dithiocarbamate complexes.

D. Ghosh, K. Sen and A. K. Das

Structural Chemistry 23, 227 (2012)

69. Theoretical study of electronic structure and complexation of PbII(S2COR)2 [R=Me,Et, Ph] complexes

D. Ghosh, S. Bagchi, A. K. Das

Molecular Physics 110, 37 (2012)

68. Spectroscopy and dissociation of I2-Rg (Rg=Kr and Xe) van der Waals complexes.

Srimanta Pakhira and Abhijit K. Das

Theoretical Chemistry Accounts 130, 95 (2011)

67. Coupled cluster study of structural properties of RgI and RgI(Rg=He, Ne Ar) weakly bound molecules 

S. Pakhira, N. C. Bera and A. K. Das

Structural Chemistry 22, 893 (2011)

66. Spectroscopic properties of I2-Rg (Rg=He, Ne, and Ar) van der Walls complexes

Srimanta Phakhira and Abhijit K. Das

Chem. Phys. Lett. 505, 81 (2011)

65. The association reaction between C2H and 1-butyne: A computational chemical kinetics study

Debasish Mandal, Bhaskar Mondal and Abhijit K. Das

Phys. Chem. Chem. Phys. (PCCP) 13, 4583 (2011)

64. Pyrolysis of tert-butylthiosulfinic acid S-tert-butylester: A computational perspective of the decomposition pathways .                         

B. Mondal, D. Mandal, A. K. Das

J. Phys. Chem. A 115, 3068 (2011)

63. Theoretical study of [Si, O, C, O] species: Prediction of new species on triplet potential energy surface

Bhaskar Mondal, Deepanwita Ghosh and Abhijit K. Das

Int. J. Quantum Chem. 111, 606 (2011)

62. Orientation of water around ionic arsenic

Sabyasachi Bagchi and Abhijit K. Das

Chem. Phys. Lett. 508, 191 (2011)

61. Structure, stability and energetics of ionic arsenic-water complexes

S. Bagchi, B. Mondal, A. K. Das

Mol. Phys. 109, 933 (2011)

60. Structure, stability and dissociation of Silanitriles and Silaisonitriles RSiN and RNSi (R=H2B, H2N, H2P)

I. Bhattacharyya, B. Mondal and A. K. Das

Structural Chemistry 21, 947 (2010)

59. Computational study on the growth of gallium nitride and a possible source of oxygen impurity.      

Bhaskar Mondal, Debasish Mandal, Deepanwita Ghosh and Abhijit K. Das

J. Phys. Chem. A 114, 5016 (2010)

58. Arsine and its Fluoro, Chloro derivatives: A Computational Thermochemical Study

Sabyasachi Bagchi, Bhaskar Mondal, Deepanwita Ghosh, Abhijit K. Das

Mol. Phys. 108, 1 (2010)

57. Computational study on the doublet [H,S,Si,O] isomers: Structure, stability and dissociation

Bhaskar Mondal, Deepanwita Ghosh, Abhijit K. Das

J. Mol. Struct. THEOCHEM  955, 78 (2010)

56. Isomers of OCS and their reaction with H2O on singlet potential energy surface.

D.Ghosh, B. Mondal, S. Bagchi, A. K. Das

Mol. Phys. 108, 3353 (2010)

55. Isomerization and decomposition of a model nerve agent: A computational analysis of the reaction energetic and kinetics of Dimethyl Ethylphosphonate

D. Mandal, B. Mondal, A. K. Das

J. Phys. Chem. A 114, 10717 (2010)

54. Structure and dissociation of Cyanogen halides BrCN and ICN

I. Bhattacharyya, B. Mondal, N. C. Bera, A. K. Das.

Int. J. Quantum Chem. 110, 1165 (2010)

53. Theoretical study of the effects of substituents on structure and dissociation of RNSi and RSiN (R=H, Li)

I. Bhattacharyya and A. K. Das

Structural Chemistry 20, 1099 (2009)

52. Thermochemistry for silicic acid formation reaction: Prediction of new reaction pathway

Bhaskar Mondal, Deepanwita Ghosh and Abhijit K. Das

Chem. Phys. Lett. 478, 115 (2009)

51. New molecular species of potential interest to interstellar chemistry: A theoretical study of MgSiN, MgNSi and related species       

Bhaskar Mondal, Deepanwita Ghosh and Abhijit K. Das

Chem. Phys. 364, 105 (2009)

50. Theoretical study of spectroscopy and dissociation of SO2Br2 and SO2I2

Deepanwita Ghosh, Bhaskar Mondal, Abhijit Kumar Das

Chem. Phys. Lett. 477, 28 (2009)

49. Spectroscopy and dissociation of sulfuryl halides SO2X2 (X=F,Cl)

Deepanwita Ghosh, Bhaskar Mondal, Abhijit Kumar Das

Mol. Phys. 107, 1811 (2009)

48. Thermochemistry and potential energy surface for the direct gas phase reaction of germane and water

Bhaskar Mondal, Deepanwita Ghosh, Abhijit Kumar Das

Structural Chemistry 20, 851 (2009)

47. Dissociation and Thermochemistry of Methylsilanitrile and Silylsilanitrile: Implication in the chemistry of silicon in interstellar medium

B. Mondal, I. Bhattacharyya, N. C. Bera, A. K. Das

Mol. Phys. 107, 157 (2009)

46. Stability, Spectroscopic Constants and Dissociation of CO2+: A Theoretical Study.

B. Mondal, N. C. Bera and A. K. Das

Int. J. Quantum Chem. 109, 469 (2009)

45. Spectroscopy and dissociation of HX2+ (X= Cl, Br, I)

D. Ghosh, N. C. Bera and A. K. Das

Chem. Phys. Lett. 461, 348 (2008) 

44. Study of RgBr and RgBr(Rg=He, Ne, Ar, Kr) van der Waals molecules: interaction and spectroscopic constants   

N. C. Bera and A. K. Das

Chem. Phys. Lett. 460, 319 (2008)

43. Stability, structural properties and dissociation pathways of silylidyne-amines RSiN and silylidyne-phosphanes RSiP (R=F, Cl)

Int. J Ouantum Chem. 108, 447 (2008)

Co-author: I. Bhattacharyya, N. C. Bera

42. Spectroscopy of RgCl- (Rg=He, Ne, Ar, Kr) van der Waals molecules.

Mol. Phys. 105, 1433 (2007)

Co-author: N. C. Bera

41. Ab initio study of spectroscopic properties of CuAr, CuAr+ and CuAr-

Spectrochim. Acta. A 67, 894 (2007)

Co-authors:  N. C. Bera, I. Bhattacharyya

40. Spectroscopic properties of Zn2, ZnHe, ZnNe and ZnAr van der Waals molecules: a CCSD(T) study             

Chem. Phys. Lett. 437, 257 (2007)

Co-author:  N. C. Bera

39. Theoretical study of structural properties and dissociation pathways of FCN and ClCN

 Euro. Phys. D. 42, 221 (2007)

 Co-authors: I. Bhattacharyya, N. C. Bera

38. Theoretical Study of Spectroscopic Constants and Molecular Properties of Rare-gas Diatomic Cations

Int. J. Quantum Chem. 107, 1067 (2007)

Co-authors:  N. C. Bera, I. Bhattacharyya

37. Spectroscopic Constants and Molecular Properties of Rare-gas Diatomic Molecule in Lennard-Jones Potential:

Ab initio and Density Functional Study

Int. J. Quant. Chem. 107, 824 (2007)

Co-authors:  N. C. Bera, I. Bhattacharyya

36. Theoretical study of XCN(X=F,Cl) anions

Int. J. Quant. Chem. 107, 680 (2007)

Co-authors: I. Bhattacharyya, N. C. Bera

35. Ab initio and density functional study of spectroscopic properties of CuO and CuS

J. Mol. Struct.  (THEOCHEM) 761, 17 (2006)

 Co-authors: S. Midda, N. C. Bera, I. Bhattacharyya

34. Ab initio study of spectroscopic properties of CuO- and CuS-

 J. Mol. Struc. (THEOCHEM)  725, 251 (2005)

 Co-author: S. Midda, N. C. Bera, I. Bhattacharyya

33. B3LYP density functional study of spectroscopic properties of CuOand CuS-

 Int. J. Quant. Chem. 105, 43 (2005)

 Co-authors: S. Midda, N. C. Bera

32 . Energy levels of two interacting particles in an anharmonic potential

 Int. J. Quant. Chem. 102, 158 (2005)

 Co-author: B. Saha, A. N. Sil and P. K. Mukherjee

31. Spectroscopic properties of molecular anions of astrophysical and laboratory interest

 J. Mol. Struct. (THEOCHEM) 713, 101 (2004)

  Co-author: S. Midda 

30. Spectroscopic constants and molecular properties of CN-, SiH-, PO-, SO-, SF- and SiS-: Density functional study

 Int. J. Quant. Chem. 98, 447 (2004)

 Co-author: S. Midda

29. Spectroscopic constants and molecular properties of diatomic carbides

J. Mol. Spectros. 224, 1 (2004)

Co-author: S. Midda

28. Theoretical study of spectroscopic constants and molecular properties of diatomic anions using B3LYP method

J. Mol. Struc. (THEOCHEM)  640, 183 (2003)

Co-author: S. Midda

27. Molecular properties of selected diatomic molecules of astrophysical interest    

Euro. Phys. J. D 27, 109 (2003)

Co-author: S. Midda

26. Spectroscopic constants and molecular properties of AlC and SiC in their ground state    

 J. Mol. Struc. (THEOCHEM) 633, 67 (2003)

 Co-author: S. Midda

25. Electronic excitations of the Green Fluorescent Protein Chromophore in its protonation states: SAC/SAC-CI study

J. Comput. Chem. 24, 1421 (2003)

Co-authors:  T. Miyahara, J. Hasegawa, M. Ehara and H. Nakatsuji

24. Allowed transitions in Silicon isoelectronic ions

Int. J. Quantum Chem. 91, 626 (2003)

Co-authors:  B. Saha, T. K. Mukherjee and P. K. Mukherjee

23. Excited states of Na and Al iso-electronic ions: Symmetry adapted cluster-configuration interaction study

Int. J. Quantum Chem. 87, 81 (2001)

Co-authors:  M. Ehara and H. Nakatsuji

22. Excited states of Ne iso-electronic ions: SAC-CI study

Euro. Phys. J. D 13, 195 (2001)

Co-authors:  M. Ehara and H. Nakatsuji

21. Anisotropic polarizabilities and hyperpolarizabilities of second-period cations

 J. Mol. Struct. (THEOCHEM)  547, 233 (2001)

(Co-authors: A. J. Thakkar)

20. Radiative transitions in highly ionized Silicon-like ions.

Euro. Phys.  J.  D 14, 33 (2001)

Co-authors:  B. Saha and P. K. Mukherjee

19. Excited states of highly stripped ions

 Ind. J. Chem. Special Issue 39 A, 40 (2000)

 Co-authors: B. Saha, T. K. Mukherjee and P. K. Mukherjee

18. Radial and angular correlations in doubly excited states: a time-dependent perturbation approach.

 Int. J. Quantum Chem. 76, 99 (1999)     

 Co-authors: T. K. Ghosh, D. Ray, T. K. Mukherjee and P.K. Mukherjee

17. Doubly excited triplet states of highly stripped ions.

 Euro. Phys. J. D 6, 451 (1999)

 Co-authors: P.K. Mukherjee and Ajit J. Thakkar

16. Quadrupolar Transitions in Chlorine isoelectronic ions.

 Physica Scripta 58, 315 (1998)

 Co-authors: T. K. Ghosh, D. Ray, T. K. Mukherjee and P.K. Mukherjee

15. Inter-configuration forbidden transitions in Argon isoelectronic ions.

 Astrophysical Journal 508, 959 (1998)

 Co-authors: T. K. Ghosh, D. Ray, T. K. Mukherjee and P.K. Mukherjee

14. Forbidden transitions of astrophysical interest in Fluorine like ions

 Astrophysical Journal 505, 1007 (1998)

 Co-author: P.K. Mukherjee

13. Static response properties of second-period atoms: coupled cluster calculations.

Journal of Physics B 31, 2215 (1998)

Co-author: A. J. Thakkar

12. Time-dependent coupled geminal approach for many-electron atomic structure calculations.

Physica Scripta 55, 422 (1997)

Co-author: P. K. Mukherjee

11. Excitation energies, oscillator strengths and transition probabilities of high lying 1Pand  1De states of  Ne-like ions.

A.K. Das

 Astrophysical Journal 468, 445 (1996)

10. The 2p5 3l  configurations of highly stripped Ne-like ions : Possibility of  x-ray  laser emission.

Astrophysical Journal 452,  949  (1995)

Co-authors: T. K. Ghosh, T. K. Mukherjee and P. K. Mukherjee

9. Doubly excited  3 S e,   3  e   and  3  e  states of two-electron atomic systems.

Theoretica  Chimica  Acta  89, 147 (1994)

Co-authors: T. K. Ghosh and P. K. Mukherjee

8. Static quadrupole polarizabilities of negative ions.

Physica  Scripta 50, 354 (1994).

Co-authors: T.K. Ghosh and P.K. Mukherjee

7. New resonances in a dynamic polarizability calculation.

Chemical Physics Letters 218, 433 (1994).

Co-authors: T. K. Ghosh and P. K. Mukherjee

6. Quadrupole transition probabilities of open-shell atomic systems.

Astrophysical Journal 419, 855 (1993)

Co-authors: T. K. Ghosh and P. K. Mukherjee

5. Doubly excited triplet states of the helium isoelectronic sequence :   a time-dependent perturbation approach.

Zeitschrift Fur Physik D 28, 97 (1993)

Co-author: P. K. Mukherjee

4. Dynamic polarizabilities and Rydberg states of argon  isoelectronic  sequence.

Physical Review A 48, 2686 (1993)

Co-authors: T. K. Ghosh, Marcos Castro, Sylvio Canuto and P. K. Mukherjee

3. Singly excited bound states in continuum:  a time - dependent perturbation approach. 

Theoretica  Chimica Acta 85, 371  (1993)

Co-author : P.K. Mukherjee

2. Doubly excited F states of two-electron ions - a time-dependent variation perturbation calculation.

Physics Letters A 169, 452 (1992)

Co-authors: D. Ray, M. Sugawara, Y. Fujimura and P. K. Mukherjee

1. Static dipole polarizabilities of negative ions.

Theoretica Chimica Acta 82, 223 (1992)

Co-authors: D. Ray and P. K. Mukherjee


Facilities

Computing Facility:

  •  4 (16 Cores) + 2 (32 Cores) node-cluster (Intel)
  •  Five High Performing Servers.
  •  Cray Supercomputing Facility (Central)

 

Softwares for Computational Purpose:

  • G09 (Rev.D01)
  • VASP 5.3
  • AIMALL
  • NBO 6.0
  • GAMESS
  • ORCA
  • ACID
  • GROMACS
  • CHEMRATE


Open Positions

DST-INSPIRE/CSIR/UGC JRF POSITIONS AVAILABLE


Honors/Awards

 Accolades

 

Premchand Roychand Studentship (PRS) of Calcutta University for the year 1991.

Mouat Medal of Calcutta University for the year 1991.

Best Thesis Presentation Award of Indian Physics Association (IPA) for the year 1994.

Professor S. N. Ghosh Young Scientist Award of Indian Society of Atomic and Molecular Physics (ISAMP) for the year 1996.

Fellow of the West Bengal Academy of Science and Technology for the year 2016. 

 

Membership of learned society

 

Life member of Indian Physics Association (IPA).

Life member of Indian Association for the Cultivation of Science.