个人简介

M. Sc, 1983, Indian Institute of Technology (IIT), Kharagpore, India Ph. D, 1988, Indian Institute of Technology (IIT), Kharagpore, India Visiting Scientist, 1990-91, Sevilla University, Spain Alexander von Humboldt Fellow, 1991-93, Germany Summer Faculty Fellow, 2003 & 2004, National Academics (USA) Visiting Professor, 2004-05, Federal University of Santa Maria, Univ. of Sao Paulo, Ribeirao Preto, Brazil Summer Faculty Fellow, 2005, American Society for Engineering Education (ASEE). Visiting Professor (AvH), 2008, Ruhr University at Bochum, Germany. Summer Faculty, 2009, US DoD High Performance Computing Modernization Program (HPCMP)

研究领域

Computational Chemistry

Nanoscience & Nanotechnology: Doped Fullerenes and Nanotubes, Functionalized Single-wall Carbon Nanotubes, Graphene Oxides Various Hydrogen Bonding (C-H---O/N, O/N-H---X) and Dihydrogen Bonds Same Level but Different Basis Sets (SLDB) method for Carbon nanomaterials Proton Transfer Process in Ground and Excited States BCN and III-V nanomaterials Li-Battery & Li-Bonding Nonlinear Optical Properties Atmospheric Chemistry Chemical Bonding: 3-center 2-electron and 3-center-4-electron bonds Localized Molecular Orbitals and Bond Index

近期论文

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B═N Bond Cleavage and BN Ring Expansion at the Surface of Boron Nitride Nanotubes by Iminoborane. Rajashabala Sundaram, Steve Scheiner, Ajit K. Roy and Tapas Kar, J. Phys. Chem. C. 2015DOI: 10.1021/jp512753n Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis acid/base interactions. Rajashabala Sundaram, Steve Scheiner, Ajit K. Roy and Tapas Kar, Phys. Chem. Chem. Phys. 17 2015 3850-3866. Competition between carboxylic and phenolic groups for the preferred sites at the Periphery of Graphene – A DFT study, Baliram Lone, Steve Scheiner and Tapas Kar, Carbon, 2014 80 405-418DOI: 10.1016/j.carbon.2014.08.080) Generalized interatomic pair-potential function, Jianing Colin Xie, Sudhanshu K. Mishra, Tapas Kar and Rui-Hua Xie, Chemical Physics Letters 605–606 2014 137–146. Do phenolic and carboxylic groups coexist at the tips of oxidized single-wall carbon nanotubes (o-SWNTs)? U Adhikari, S. Scheiner, A. K Roy, T. Kar; Carbon 73 2014 194-205. An accurate pair potential function for diatomic systems, J. C. Xie, T. Kar, R. H. Xie, Chem. Phys, Lett. 591, 2014, 69-77 Pauli–Rydberg–London Potential: An Accurate Pair Potential Function for Diatomic Systems J. C. Xie, T. Kar, R. H. Xie, J. Nanoscience and Nanotechnology 14, 2014, 3993-4001 Improved Pair-Potential Function for Diatomic Systems, J. C Xie, T Kar, S. K. Mishra, R. H. Xie, Chem. Phys. Lett, 593, 2014, 77-82. The Polar Mechanism for the Nitration of Benzene with Nitronium Ion: Ab Initio Structures of Intermediates and Transition States, Vernon D. Parker, Tapas Kar and Donald Bethell, J. Org. Chem. 2013 ASAP, DOI: 10.1021/jo401775u Site Preferences of Carboyxl Groups on the Periphery of Graphene and Their Characteristic IR Spectra, Tapas Kar, Steve Scheiner, Upendra Adhikari and Ajit K. Roy, J. Phys. Chem C 117 2013 18260-18215. DOI: 10.1021/jp403728b Unusual Low-Vibrational C=O mode of COOH Can Distinguish between purified Zigzag and Armchair Single-Wall Carbon Nanotubes, Tapas Kar, Steve Scheiner, Ajit K. Roy and Holger F. Bettinger, J. Phys. Chem. C., 116 2012 26072-26083 DOI: 10.1021/jp309699z Reliability of Approximate Methods To Study Tip-Functionalized Single-Wall Carbon Nanotubes, Tapas Kar, Steve Scheiner and Ajit K. Roy, J. Phys. Chem. C , 116 2012 25401-06 DOI: 10.1021/jp3089947 Theoretical Study on Relationship Between Structure of Mercapto-Triazole Derivatives and Inhibition Performance, Shuangkou Chen, Steve Scheiner, Tapas Kar, Upendra Adhikari, Int. J. Electrochem. Sci., 7 2012 7128 - 7139 Theoretical investigation of inhibition efficiencies of some schiff bases as corrosion inhibitors of aluminum, Shuangkou Chen and Tapas Kar, Int. J. Electrochem. Soc., 7 2012 6265-6275. B3N3 Borazine Substitution in Hexa-peri-hexabenzocoronene: Computational Analysis and Scholl Reaction of Hexaphenylborazine, Christina Tönshoff, Matthias Müller, Tapas Kar, Florian Latteyer, Thomas Chassé, Klaus Eichele, Holger F. Bettinger, Chem. Phys. Chem., 13 2012 1173-1181. Synthesis, characterization and Density functional study of some Mn(III) Schiff base complexes, Susobhan Biswas, Tapas Kar, Saikat Sarkar, Kamalendu Dey, J. Coordination Chem 65 2012 980-993. The influence of stacking orientation of the C and BN stripes in the energetics, and the structural and electronic properties of BC2N nanotubes, Marcelo Machado, Tapas Kar, Paulo Caser Piquini, Nanotechnology 22 2011 205706 IR Characterization of tip-functionalized Single-Wall Carbon Nanotubes, Tapas Kar, Steve Scheiner, Soumya S. Patnaik, Ajit K. Roy and Holger F. Bettinger, J. Phys. Chem. C 114 2010 20955-61. Analysis of the Reactivities of Protein C-H Bonds to H Atom Abstraction by OH Radical, Steve Scheiner and Tapas Kar, J. Am. Chem. Soc., 132 2010 16450-59. AlN, GaN, AlxGa1-xN naotubes and GaN/ AlxGa1-xN nanotube heterojunctions. James M. de Almedia, Tapas Kar and Paulo Piquini. Phys. Lett. A 374 2010 877-881.