Tapas Kar
Research
Assistant Professor
Computational/Theoretical Chemistry
|
M. Sc, 1983, Indian
Institute of Technology (IIT), Kharagpur,
India
Ph. D, 1988, Indian
Institute of Technology (IIT), Kharagpur,
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, San Carlos)
and Univ. of Campinas, Brazil
Summer
Faculty Fellow, 2005, American Society for Engineering Education (ASEE).
Visiting
Professor (AvH), 2008, Ruhr University at Bochum, Germany.
Resume
|
Nanotechnology
Initiative at Utah
USU
nanoBio Symposium – March 17, 2008
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Nanotechnology Activities:
Member,
Nanotechnology Advisory Committee, State of Utah.
Owner and
Moderator – nanoUtah Weekly Newsgroup
Member,
Organizing committee, Nano and Giga Challenges in Electronics and Photonics.
Phoenix, Arizona, March 12-16, 2007
Organizer:
nanoUtah 2006 :Statewide
NanoTech Conference, Salt Lake City,
Utah, Oct 5, 2006
Organizer:
nanoUtah 2007 :
Statewide NanoTech Conference, Salt
Lake City, Utah, Oct
26, 2007
Member, The NanoTechnology Group Inc. (Consortium for Global Education)
Organizer,
nanoUtah 2008, Huntsman Cancer
Institute, Salt Lake City,
Oct 16-17, 2008
What is Nanotechnology?
Teaching:
A.
Nanotechnology
– Materials Today, PHYX2400 (Special topics course)
(Introductory
course for Undergrad) (Spring)
B.
NanoChemistry-I
(PHYS-3500-003/Chem-3750-1) (Fall)
C.
NanoChemistry-II
(PHYS 5500) (Fall)
-:Presentation by Students:-
K-12 Nanoeducation:
Pilot
project to integrate Nanotechnology at Utah’s High Schools.
Isolated stand-alone
sections or Integrated part in appropriate places?
Examples
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Research
Interests & Experience
Nanoscience and
Nanotechnology: Doped Fullerenes and Nanotubes & Functionalized Nanotubes
(SWCNTs)
Various Hydrogen
(C-H---O/N, O/N-H---X) and Di-hydrogen Bonds in different media
ONIOM and SLDB
methods & New Basis functions for Carbon Nanotubes
Proton transfer
process at Ground and Excited states
Blue light
emitting BCN and III-V nanomaterials
Li-nano-battery
& Li-bonding
Nonlinear optical properties
Atmospheric chemistry
Chemical Bonding
The discovery of fullerenes (1985) and
carbon-nanotubes (1991) opened a new field of research in science and
technology and these exciting areas of research are well known as Nano-science
and Nano-technology. My research interests lie mainly in the
determination of structure and electrical, chemical and mechanical properties
of hybrid BCN nano-materials using theoretical (ab initio and DFT)
methods. We are also involved in understanding and improving the quality
of Li-nano-batteries.
The full extent of the intriguing properties and
potential uses of fullerenes and carbon nanotubes are only beginning to be
realized. An even greater range of properties can be attained by
replacing one or more pairs of C atoms by isoelectronic BN pairs.
Variability introduced by these substitutions is engendered not only by the
number of such replacements, but also in a multitude of different locations,
leading to an enormous list of systems to be synthesized and analyzed.
Quantum chemical calculations are used to assist in this process.
Chemical Modification (side-wall and end
functionalization) of Carbon Nanotubes (SWCNTs)
ONIOM (QM/MM) or SLDB
(same level of theory with different basis function): Modeling
carbon nanotubes (SWNTs) using QM/MM method including ONIOM breaks the
pi-networks of SWCNT and may not an appropriate technique to study chemical
modification of nanotubes. We have recently shown that SLDB is more appropriate
for such investigations for both side-wall and end-functionalized carbon
nanotubes. [References: Chem. Phys. Lett. 392, 2004, 176-180 and 423 2006
126-130]. Moreover, periodic boundary condition does not apply to
end-modification of the Nanotubes.
Collaborators:
Air
Force Research Laboratory, AFRL (Dayton): Functionalized Carbon Nanotubes and
NanoComposites.
NIST:
Optical properties of doped carbon-based Nano-materials.
Federal
University of Santa Maria, Brazil: III-V Semiconducting nanotubes.
Sao Paulo University, Ribeirao Preto, Brazil:
H-bonding
Bengal
Science & Engineering University, India: Nonlinear Optics (NLO).
Kalyani University, India: Coordination Chemistry
Utah State University, H2-Storage using LiNH2/Li2NH
Ruhr University, Bochum, Germany:
Carbon nanotubes
Research Publications
Published
Articles (2001-08):
92. The effect on acidity
of size and shape of carboxylated single-wall carbon nanotubes. A DFT-SLDB study,
Tapas Kar, Steve Scheiner and Ajit
K. Roy, Chem. Phys. Lett. 2008 (in
press)
91. Theoretical
Investigation on the Mechanism of Dehydriding Reaction LiH + NH3 → LiNH2 +
H2 , Tapas
Kar, Steve Scheiner and Leijun Li, J. Mol. Struct.
THEOCHEM. 857 2008 111-114.
90. Periodicity in Proton Conduction along a H-bonded
Chain. Application to Biomolecules. Alexander Isaev,
Tapas Kar
and Steve Scheiner, Int. J. Quantum
Chem. 108 2008 607-616.
89. Underlying Source of the Relation between Polypeptide
Conformation and Strength of Hydrogen Bonds, Steve
Scheiner and Tapas Kar, J. Mol. Structure, 844-845 2007 166-172.
88 Density functional theory calculations of
ozone adsorption on sidewall single-wall carbon nanotubes with Stone-Wales
defects, Brahim Akdim, Tapas Kar,
Xiaofeng Duan, Ruth Pachter, Chem.
Phys. Lett 445 2007 281-287.
87. Hyperpolarizabilities of
hetero-cycle based chromophores: A semi-quantitative SOS scheme, Prasanta Kumar
Nandi, Nabamita Panja and Tapas Kar, Chem. Phys. Lett , 444 2007 366.
86. Ultraviolet
optical absorption spectra of water clusters: from molecular dimer to
nanoscaled cage-like hexakaidecahedron, John R. H. Xie, Jijun Zhao, Tapas Kar, and Ralf
Ludwig, Journal of Computational and Theoretical Nanoscience, 4, 2007 453-466.
85. 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, Tapas Kar, Nabamita Panja and Prasanta Kumar Nandi, J. Phys. Chem A 110 2006
12684-12692.
84. Effects of O3 Adsorption
on the Emission Properties of Single-Wall Carbon Nanotubes: A Density
Functional Theory Study, B. Akdim, T.
Kar, D.A. Shiffler, X. Duan and R. Pachter, Lecture Notes in Computer
Science, Volume 3991 / 2006, pp. 373
83. Open-ended modified single-wall carbon nanotubes:
A theoretical study of the effects of purification, Tapas Kar, Brahim
Akdim, Xiaofeng Duan, and Ruth Pachter,
Chem. Phys. Lett. 423 2006 126-130.
82. 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.
Tapas Kar, Meng-Sheng Liao, Susobhan Biswas, Saikat Sarkar , Kamalendu Dey, Glenn P. A. Yap and Kevin Kreisel Spectrochimica Acta Spectrochimica Acta, Part
A: Molecular and Biomolecular Spectroscopy 65 2006 882.
81. Theoretical investigation on the stability and
properties of III-nitride nanotubes: BN-AlN junction, L. A. Thesing, P. Piquini
and T. Kar, Nanotechnology, 17 2006 1637
80. Theoretical study of static second-order nonlinear
optical properties of push-pull heteroquinonoid dimers, P. K. Nandi, K. Mandal and T.
Kar, J. Mol. Struct. (THEOCHEM) 760 2006
235-244.
79. Cooperativity of Conventional and Unconventional
Hydrogen Bonds involving Imidazole, Tapas Kar and Steve Scheiner, Int. J. Quantum Chem. 106(4) 2006 843-851
78.Effects of Peripheral Substituents on the
Electronic Structure and Properties of Unligated and Ligated Metal
Phthalocyanines, Metal = Fe, Co, Zn, Meng-Sheng Liao, John D. Watts, Ming-Ju
Huang, Sergiu M. Gorun, Tapas Kar, Steve
Scheiner; J Chem Theory Comput. 1 2005 1201.
77.Tunable optical properties of icosahedral,
dodecahedral and tetrahedral clusters; Rui-Hua Xie,
Garnett W. Bryant, Hijun Zhao, Tapas Kar and Vedene H. Smith, Jr.; Phys. Reb. B.
71 2005 125422.
76. Effect
of Solvent upon CH--O Hydrogen Bonds with Implications for Protein Folding, Steve Scheiner and Tapas Kar, J. Phys.
Chem B 109 2005 3681
75. Ab initio SCRF study of solvent effect on the
nonlinear polarizabilities of different intramolecular charge-transfer (ICT)
molecules, P.K. Nandi, K. Mandal and
T. Kar, Theo. Chim. Acta., 114 2005 200.
74. Effects of Peripheral Substituents and Axial
Ligands on the Electronic Structure and Properties of Iron Phthalocyanine.
Meng-Sheng Liao, Tapas
Kar, Sergiu M. Gorun and
Steve Scheiner, Inorg. Chem.
43 2004 7151-7161.
73. Comparison of Cooperativity in C-H---O and OH---O
hydrogen bonds. Tapas
Kar and Steve
Scheiner, J. Phys. Chem. A 108 2004 9161-9168.
72. Substitution Patterns in Mono BN-fullerenes: Cn
( n=20,24,28,32,36 and 40), Jayasree Pattanayak, Tapas Kar and Steve Scheiner, J. Phys. Chem., A 108 2004 7681-7685.
71. Functionalization of Single-Wall Carbon Nanotubes:
An Assessment of Computational Methods, B. Akdim, T. Kar, X. Duan and R. Pachter, Lecture Notes in Computer Science,
Volume 3037 / 2004, pp. 260 –
267.
70. A theoretical study of functionalized single-wall
carbon nanotubes: ONIOM calculations, Tapas Kar,
Brahim Akdim, Xiaofeng Duan and Ruth Pachter,
Chem. Phys. Lett. 392, 2004,
176-180.
69. Tunable
optical properties, excitations and absorption spectra of heterofullerenes:
Theory and experiments. Rui-Xie, Garnett W. Bryant, Guangyu Sun, Tapas Kar,
Zhongfang Chen, Vedene H. Smith, Jr., Yasuyuki Araki, Nikos Tagmatarchis,
Hisanori Shinohara and Osamu Ito, Physical Review B, Rapid Communication ,
69(20), 2004, 201403
68. Ab initio study of Si doped
BN nanotubes, Silvete Guerini Tapas Kar
and Paulo Piquini, Euro. Phys. J. B 38 2004
515.
67. Actinyls in expanded porphyrin. A relativistic
density functional study; Meng-Sheng Liao, Tapas Kar and Steve Scheiner, J. Phys. Chem.A 108 2004 3056-3063.
66. Effect of structural changes in sesquifulvalene on
the intramolecular charge transfer and nonlinear polarizations – a
theoretical study, P. K. Nandi, K. Mondal and T. Kar, Chem. Phys. Lett. 381, 2003, 230-238.
65.Rules of BN substitution in BCN fullerenes. Separate BN and C zones, Tapas Kar, J. Pattanayak and Steve
Scheiner, J. Phys. Chem 107, 2003, 8630-8637.
64. Theoretical study of the nonlinear
polarizabilities in H2N and NO2 substituted chromophores
containing two hetero aromatic rings , K. Mandal, T. Kar, P.K. Nandi and
S.P. Bhattacharyya, Chem. Phys. Lett. 376, 2003, 116-124.
63. Comparison between hydrogen and dihydrogen bonds
among H3BNH3, H2BNH2 and NH3,
Tapas Kar and Steve
Scheiner, J.Chem. Phys., 119, 2003 1473-1482.
62. Comparison of BN and AlN
substitution on the structure and properties of C60 fillerene, J.
Pattanayak, Tapas Kar and Steve Scheiner, J. Phys. Chem. A 107, 2003, 4056-4065.
61. Comparison of Various Types of Hydrogen Bonds
Involving Aromatic Amino Acids, S.
Scheiner, Tapas Kar and J.
Pattanayak, J. Am. Chem. Soc. 124, 2002, 13257-13264.
60. BN-substitution of Fullerenes: C60 to C12B24N24
CBN-ball, J. Pattanayak, Tapas Kar
and Steve Scheiner, J. Phys. Chem. A
106, 2002, 2970-2978.
59. Red versus
Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions? Steve Scheiner and Tapas
Kar, J. Phys. Chem. A 106, 2002, 1784-1789 .
58. Substituent effects upon protonation-induced red
shift of phenyl-pyridine copolymers, Steve Scheiner
and Tapas Kar, J. Phys. Chem. B 106,
2002 534-539.
57. Influence of Hybridization and Substitution upon
the Properties of the CH··O Hydrogen Bond, Steve
Scheiner, Slawomir J. Grabowski and Tapas
Kar, J. Phys. Chem. A 105, 2001, 10607-10612.
56. Insertion of Lithium ions into carbon nanotubes:
an ab initio and DFT study. Tapas Kar,
Jayasree Pattanayak and Steve Scheiner,
J. Phys. Chem. A 105 2001 10397-10403.
55. Electronic Structure,
Stability and Nature of Bonding of the Complexes of C2H2
and C2H4 with H+, Li+ and Na+
Ions. Extensive Ab Initio and Density Functional Study. Tapas
Kar, R. Ponec and A. B. Sannigrahi, J. Phys. Chem. A 105, 2001, 7737-7744.
54. Boron-Nitrogen (BN) Substitution Patterns in C/BN
hybrid Fullerenes: C60-2x(BN)x (x = 1-7) - A
Semi-empirical and density functional study. J. Pattanayak, T. Kar and S.
Scheiner, J. Phys. Chem. A 105 (2001) 8376-8384.
53. Strenth of the CaH---O Hydrogen bond of
amino acid residues, S. Scheiner, T. Kar
and Y. Gu, J. Bio/. Chem. 276
(2001) 9832-9837.
52. A study of the mechanism of the reaction between
ozone and the chlorine atom using density functional theory, J. Tyrrell, T. Kar
and L. J. Bartolotti, J. Phys. Chem. A
105 2001 4065-4070.
51. Comparison of ab Initio
Hartree-Fock and Kohn-Sham Orbitals in the Calculation of Atomic Charge, Bond
Index, and Valence, Tapas Kar,
Janos G. Angyan and A. B. Sannigrahi
