Tapas Kar

Chemistry

Computational Chemistry

Tapas Kar

Contact Information

Phone: (435) 797-7230
Email: tapas.kar@usu.edu

Educational Background

PhD, Theoretical/Computational Chemistry, Indian Institute of Technology, 1988
Other, Chemistry, Indian Institute of Technology, 1983

Biography

Ph. D from IIT, Kharagpure, India, Recepient of Alexander von Humboldt Visiting Scientist/Prof: Spain, Brazil, Poland

Teaching Interests

Nanochemistry

Research Interests

Nanomaterials (carbon nanotube, BN-nanotube, graphene, BN-sheet, fullerene), H- and Li-bonds, Metal-complexes Multi-center chemical bonding

Awards

Special Visiting Professor, Science without Boarder, Brazil, 2014

Alexander von Humboldt Fellowship, 1991


Publications | Books

  • Kar, T., Nanoscience Education, Workforce Training, K-12 Resources. Taylor & Francis/CRC Press

    Publications | Book Chapters

  • Xie, R., Kar, T., Li, Z., (2006). Nonlinear optical properties of carbon nanostructures: Handbook of Theoretical and Computational Nanotechnology. American Scientific Publishers

An asterisk (*) at the end of a publication indicates that it has not been peer-reviewed.

Publications | Journal Articles

Academic Journal

  • Kar, T., Grüninger, P., Scheiner, S.I, Bettinger, H.F, Roy, A.K, (2017). Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface?. The Journal of Physical Chemistry C, 121:46, 26044-26053.
  • Torres, A.M, Scheiner, S.I, Roy, A.K, Garay-Tapia, A.M, Bustamante, J., Kar, T., (2016). Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes. Journal of Computational Chemistry, 37:21, 1953–1961.
  • Sundaram, R., Scheiner, S.I, Roy, A., Kar, T., (2015). B=N Bond Cleavage and BN Ring-Expansion at the Surface of Boron Nitride Nanotubes by Iminoborane (HBNH). J. Phys. Chem. C , 119, 3253-3259.
  • Kar, T., Scheiner, S.I, Roy, A., (2015). Structure and properties of [8]BN-circulenes - inorganic analogous of [8]circulenes. J. Phys. Chem. C, 119, 15541-15546.
  • Kar, T., Sundaram, R., Scheiner, S., (2015). Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis acid/base interactions.. Phys. Chem. Chem. Phys, 17, 3850-3866.
  • Xie, J.C, Kar, T., Xie, R.H, (2014). An accurate pair potential function for diatomic systems. Chem. Phys, Lett, 591, 69-77.
  • Lone, B., Scheiner, S.I, Kar, T., (2014). Competition between Carboxylic and Phenolic Groups for the Preferred Sites at the Periphery of Graphene – A DFT study. Carbon, 80, 405-418.
  • Adhikari, U., Scheiner, S.I, Roy, A.K, Kar, T., (2014). Do phenolic and carboxylic groups coexist at the tips of oxidized single-wall carbon nanotubes (o-SWNTs)?. Carbon, 73, 194-205.
  • Xie, J.C, Mishra, S.K, Kar, T., Xie, R.H, (2014). Generalized interatomic pair-potential function. Chemical Physics Letters , 605-606, 137-146.
  • Xie, J.C, Kar, T., Misra, S.K, Xie, R.H, (2014). Improved Pair-Potential Function for Diatomic Systems. Chem. Phys. Lett, 593, 77-82.
  • Xie, J.C, Kar, T., Xie, R.H, (2014). Pauli–Rydberg–London Potential: An Accurate Pair Potential Function for Diatomic Systems. J. Nanoscience and Nanotechnology
  • Kar, T., Scheiner, S.I, Adhikari, U., Roy, A., (2013). Site Preferences of Carboyxl Groups on the Periphery of Graphene and their Characteristic IR Spectra. J Phys. Chem. C, 117, 18206-18215.
  • Parker, V., Kar, T., Bethell, D., (2013). The Polar Mechanism for the Nitration of Benzene with Nitronium Ion: Ab Initio Structures of Intermediates and Transition States. Journal of Organic Chemistry, 78, 9522-9525.
  • Tönshoff, C., Müller, M., Kar, T., Latteyer, F., Chassé, T., Eichele, K., Bettinger, H.F, (2012). B3N3 Borazine Substitution in Hexa-peri-hexabenzocoronene: Computational Analysis and Scholl Reaction of Hexaphenylborazine. ChemPhysChem, 13, 1173-1181.
  • Kar, T., Scheiner, S.I, Roy, A.K, (2012). Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes. J. Phys. Chem. C, 116, 25401–25406.
  • Chen, S., Kar, T., (2012). Theoretical investigation of inhibition efficiencies of some schiff bases as corrosion inhibitors of aluminum. Int. J. Electrochem. Sci., 7, 6265-6275.
  • Chen, S., Scheiner, S.I, Kar, T., Adhikari, U., (2012). Theoretical study on relationship between structure of mercapto-triazole derivatives and inhibition performance. Int. J. Electrochem. Sci. , 7, 7128-7139.
  • Kar, T., Scheiner, S.I, Roy, A., Bettinger, H., (2012). Unusual Low-Vibrational CO Mode of COOH Can Distinguish between Carboxylated Zigzag and Armchair Single-Wall Carbon Nanotubes. J. Phys. Chem. C, 116, 26072-26083.
  • Biswas, S., Kar, T., Sarkar, S., Dey, K., (2012). Synthesis, characterization and Density functional study of some Mn(III) Schiff base complexes. J. Coordination Chem , 65, 980-993.
  • Machado, M., Kar, T., Piquini, P.C, (2011). The influence of stacking orientation of the C and BN stripes in the energetics, and the structural and electronic properties of BC2N nanotubes. Nanotechnology, 22, 205706.
  • de Almeida, J.M, Kar, T., Piquini, P., (2010). AlN, GaN, AlxGa1−xN nanotubes and GaN/AlxGa1−xN nanotube heterojunctions. Physics Letters A, 374, 877-881.
  • Scheiner, S., Kar, T., (2010). Analysis of the Reactivities of Protein C-H Bonds to H Atom Abstraction by OH Radical. Journal of the American Chemical Society, 132, 16450-16459.
  • Kar, T., Scheiner, S., Patnaik, S.S, Roy, A.K, Bettinger, H.F, (2010). IR Characterization of tip-functionalized Single-Wall Carbon Nanotubes. Journal of Chemical Physics, 114, 20955-20961.
  • Sathyapalan, A., Zhou, A., Kar, T., Zhou, F., Su, H., (2009). A novel approach for the design of a highly selective sulfate ion selective electrode. Chemical Communications, 325.
  • Bettinger, H.F, Kar, T., (2009). The Borazine and Benzene Homo- and Heterodimers. Journal of Physical Chemistry A, 113
  • Nandi, P.K, Panja, N., Ghanty, T.K, Kar, T., (2009). Theoretical study of the effect of structural modifications on the hyperpolarizabilities of indigo derivatives. Journal of Physical Chemistry A, 113, 2623-2631.
  • Sarkar, S., Biswas, S., Liao, M., Kar, T., Aydogdu, Y., Dagdelen, F., Mostafa, G., Chattopadhyay, A.P, Yap, G.P, Xie, R., Khan, A.T, Dey, K., (2008). An Attempt Towards Coordination Supramolecularity From Mn(II), Ni(II) And Cd(II) With A New Hexadentate [N4O2] Symmetrical Schiff Base Ligand: Syntheses, Crystal Structures, Electrical Conductivity And Optical Properties. Polyhedron, 27, 3370.
  • Kar, T., Scheiner, S., Bettinger, H.F, Roy, A.K, (2008). Noncovalent - stacking and CH-- Interactions of Aromatics on the Surface of Single-Wall Carbon Nanotubes (SWNTs): An MP2 Study . Jounral of Physical Chemistry C, 112, 20070-20075.
  • Isaev, A., Kar, T., Scheiner, S., (2008). Periodicity in Proton Conduction along a H-bonded Chain. Application to Biomolecules. International Journal of Quantum Chemistry, 108, 607-616.
  • Scheiner, S., Kar, T., (2008). Spectroscopic and Structural Signature of a CH--O H-bond. Journal of Physical Chemistry A, 112, 11854-11860.
  • Kar, T., Scheiner, S., Roy, A.K, (2008). The Effect on Acidity of Size and Shape of Carboxylated Single-Wall Carbon Nanotubes. A DFT-SLDB Study. Chemical Physics Letters, 460
  • Kar, T., Scheiner, S., Li, L., (2008). Theoretical Investigation on the Mechanism of LiH + NH3 → LiNH¬¬¬2¬ + H2 Reaction. THEOCHEM, 857, 111-114.
  • Akdim, B., Kar, T., Duan, X., Pachter, R., (2007). Density functional theory calculations of ozone adsorption on sidewall single-wall carbon nanotubes with Stone-Wales defects. Chem. Phys. Lett , 445, 281-287.
  • Nandi, P.K, Panja, N., Kar, T., (2007). Hyperpolarizabilities of hetero-cycle based chromophores: A semi-quantitative SOS scheme. Chem. Phys. Lett., 444, 366-374.
  • Xie, J., Zhao, J., Kar, T., Ludwig, R., (2007). Ultraviolet optical absorption spectra of water clusters: from molecular dimer to nanoscaled cage-like hexakaidecahedron. Journal of Computational and Theoretical Nanoscience, 4, 453-466.
  • Kar, T., Scheiner, S.I, (2006). Cooperativity of Conventional and Unconventional Hydrogen Bonds involving Imidazole. Int. J. Quantum Chem., 106:4, 843-851.
  • Adkim, B., Kar, T., Shiffler, D.A, Duan, X., Pachter, R., (2006). Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study. Lecture Notes in Computer Science, 3991, 372-378.
  • Kar, T., Panja, N., Nandi, P.K, (2006). Electronic Structure and Spectroscopic Properties of the Two Structural Isomers of Donor-Acceptor Substituted Sesquifulvalene in the Gas and Solution Phases – A Case Study of Sudden Polarization. J. Phys. Chem A, 110, 12684-12692.
  • Kar, T., Adkim, B., Duan, X., Pachter, R., (2006). Open-ended modified single-wall carbon nanotubes: A theoretical study of the effects of purification. Chem. Phys. Lett., 423, 126-130.
  • Kar, T., Liao, M., Biswas, S., Sarkar, S., Dey, K., Yap, G.P, Kreisel, K., (2006). Spectroscopy, crystal structure, valance molecular orbital energy level diagram and DFT study of cis-[Cr(2,2/-bipy)2Cl2](Cl)0.38(PF6)0.62.. Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy , 65, 882.
  • Thesing, L.A, Piquini, P., Kar, T., (2006). Theoretical investigation on the stability and properties of III-nitride nanotubes: BN-AlN junction. Nanotechnology, 17, 1637-1641.
  • Nandi, P.K, Mandal, K., Kar, T., (2006). Theoretical study of static second-order nonlinear optical properties of push-pull heteroquinonoid dimers. J. Mol. Struct. (THEOCHEM) , 760, 235.
  • Nandi, P.K, Mandal, K., Kar, T., (2005). Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer (ICT) molecules. Theo. Chim. Acta. , 114, 200-207.
  • Scheiner, S.I, Kar, T., (2005). Effect of Solvent upon CH••O Hydrogen Bonds with Implications for Protein Folding. J. Phys. Chem B , 109, 3681-3689 .
  • Liao, M., Watts, J.D, Huang, M., Gorun, S.M, Kar, T., Scheiner, S.I, (2005). Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and Ligated Metal Phthalocyanines, Metal = Fe, Co, Zn. J Comp Theo Chem , 1, 1201-1210.
  • Xie, R., Bryant, G.W, Zhao, H., Kar, T., Smith, Jr., V.H, (2005). Tunable optical properties of icosahedral, dodecahedral and tetrahedral clusters. Phys. Rev. B. , 71, 125422/1-5.
  • Pattanayak, J., Kar, T., Scheiner, S.I, (2004). 72. Substitution Patterns in Mono BN-fullerenes: Cn ( n=20,24,28,32,36 and 40). J. Phys. Chem., A, 108, 7681-7685.
  • Kar, T., Akdim, B., Duan, X., Pachter, R., (2004). A theoretical study of functionalized single-wall carbon nanotubes: ONIOM calculations. Chem. Phys. Lett. , 392, 176-180.
  • Liao, M., Kar, T., Scheiner, S.I, (2004). Actinyls in expanded porphyrin. A relativistic density functional study. J. Phys. Chem. A, 108:15, 3056-3063.
  • Kar, T., Scheiner, S.I, (2004). Comparison of Cooperativity in C-H---O and OH---O hydrogen bonds. J. Phys. Chem. A , 108, 9161-9168.
  • Liao, M., Gorun, S.M, Kar, T., Scheiner, S.I, (2004). Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of Iron Phthalocyanine. Inorg. Chem., 43, 7151-7161.
  • Adkim, B., Kar, T., Duan, X., Pachter, R., (2004). Functionalization of Single-Wall Carbon Nanotubes: An Assessment of Computational Methods. Lecture Notes in Computer Science, 3037, 240-267.
  • Guerini, S., Kar, T., Piquini, P., (2004). Theoretical study of Si impurities in BN nanotubes. Europ. Phys. J. B, 38, 515.
  • R., Bryant, G.W, Sun, G., Kar, T., Chen, Z., Smith, Jr., V.H, Araki, Y., Tagmatarchis, N., Shinohara, H., Ito, O., (2004). Tuning spectral properties of fullerenes by substitutional doping. Physical Review B, Rapid Communication, 69:20, 201403/1-4.
  • Kar, T., Pattanayak, J., Scheiner, S.I, (2003). 65. Rules of BN substitution in BCN fullerenes. Separate BN and C zones. J. Phys. Chem , 107, 8630-8637.
  • Kar, T., Scheiner, S.I, (2003). Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2 and NH3. J. Chem. Phys., 119, 1473-1482.
  • Pattanayak, J., Kar, T., (2003). Comparison of BN and AlN substitution on the structure and properties of C60 fullerene. J. Phys. Chem. A , 107, 4056-4065.
  • Pattanayak, J., Kar, T., (2003). Comparison of BN and AlN substitution on the structure and properties of C60 fullerene. J. Phys. Chem. A , 107, 4056-4065.
  • Nandi, P.K, Mondal, K., Kar, T., (2003). Effect of structural changes in sesquifulvalene on the intramolecular charge transfer and nonlinear polarizations – a theoretical study. Chem. Phys. Lett., 381, 230-238.
  • Mandal, K., Kar, T., Nandi, P.K, Bhattacharyya, S.P, (2003). Theoretical study of the nonlinear polarizabilities in H2N and NO2 substituted chromophores containing two hetero aromatic rings. Phys. Lett. , 376, 116-124.
  • Kar, T., Pattayanak, J., Scheiner, S.I, (2002). BN-substitution of Fullerenes: C60 to C12B24N24 CBN-ball. J. Phys. Chem. A , 106, 2970-2978.
  • Scheiner, S.I, Kar, T., Pattanayak, J., (2002). Comparison of Various Types of Hydrogen Bonds Involving Aromatic Amino Acids. J. Am. Chem. Soc. , 124, 13257-13264.
  • Scheiner, S.I, Kar, T., (2002). Red versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions? . J. Phys. Chem. A , 106, 1784-1789.
  • Scheiner, S.I, Kar, T., (2002). Substituent effects upon protonation-induced red shift of phenyl-pyridine copolymers. J. Phys. Chem. B , 106, 534-539.
  • Scheiner, S.I, Grabowski, s.J, Kar, T., (2001). Influence of Hybridization and Substitution upon the Properties of the CH•••O Hydrogen Bond. J. Phys. Chem. A , 105, 10607-10612.

An asterisk (*) at the end of a publication indicates that it has not been peer-reviewed.

Publications | Other

An asterisk (*) at the end of a publication indicates that it has not been peer-reviewed.