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 qualifications:
Post-doctoral experience:
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
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, Avik Ghosh, Abhijit K. Das, Debasis Das
ACS Sustain. Chem. Eng. (Just Accepted, 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 E → Z 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. 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)
147. Theoretical 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
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)
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)
134. Theoretical 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 d0 complexes: 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 CuO- and 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 1Po and 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 D e and 3 G 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
Computing Facility:
Softwares for Computational Purpose:
DST-INSPIRE/CSIR/UGC JRF POSITIONS AVAILABLE
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.
