Resume
Professor
Department of Physics
University of Texas at Arlington
Arlington, Texas 76019
Email: akr@uta.edu
Phone: 817-272-2503
817-272-2266
Citizenship:
Education:
Bachelor
of Science in Physics,
Bachelor
of Technology in Radio-Physics & Electronics,
Master of Science in Physics,
Master
of Science in Mathematics,
Doctor
of Philosophy in Physics,
Academic Employments:
1971-1973
Graduate Teaching Assistant, Department
of Physics,
1973-1974
Part-Time Instructor, Department of
Mathematics,
University
1974-1978
Instructor, Department of Physics,
1977-1978
Research Assistant, Department of
Mathematics,
University
1978-1979
Visiting Assistant Professor,
Department of Physics,
University
1979-1981 Postdoctoral Research Associate,
Quantum Theory Project,
Departments of
Physics and Chemistry,
1981-1982
Assistant
Professor, Department of Physics,
Technological University
1979-1986
Staff Member, Institute for Numerical
Transport Theory,
Department of
Mathematics,
1982-1984
Visiting Assistant Professor,
Department of Physics, University
of
1984-1988
Assistant Professor, Department of
Physics,
at
Summer,
1987 Visiting Research Fellow,
1988
- 1992 Associate Professor,
Department of Physics, University of
Fall,
1990 Guest Professor,
Institute for Technical Electrochemistry,
Technical
March,
1991 Visiting Research Fellow,
Department of Theoretical Chemistry,
1992-cont. Professor, Department of Physics,
August,
1998 Visiting Research Chemist,
Department of Chemistry,
University,
Oct.-Nov.
1998 Visiting Scientist, Los Alamos
National Laboratory,
Dec.
1998-1999 Consultant, Los Alamos
National Laboratory,
Dec.
1998-Jan. Visiting Research Chemist, Department of
Chemistry,
1999 University,
July-Aug.
1999 Visiting Research Fellow,
Department of Chemistry,
University,
Research Interests:
Electronic
Structures of the Actinides
Computational
Electronic Structure Theory of Solids and Surfaces
Computational
Studies of Nanostructures and Clusters
Computational
Electron Transport Theory
Parallel
Computing
Refereed Research Publications:
1. Invited Paper:
“Model-Independent Determination of Nuclear Radii,” (with Y. N. Kim and S.
Wald), Proceedings of the Second Nuclear Conference of the European Physical
Society, Vol. II, 34-52,
2. “On the Effectiveness
of the Inverse Riccati Transformation in the Matrix Case,” (with P. Nelson and
G. M. Wing), Journal of Mathematical Analysis and Applications, 65, 201-210 (1978).
3. “A Theoretical Result
on the Effectiveness of the Addition Formulae for Two-Point Boundary Systems,”
(with P. Nelson and G. M. Wing), Journal of Mathematical Analysis and
Applications, 67, 392-399
(1979).
4. “A Unique
Parameterization for the Transition Potential in Muonic X-Rays,” (with S. Wald
and Y. N. Kim), Zeitschrift fur Physik, 289A, 391-394 (1979).
5. “Exact Calculations
for Penetrability and the Prediction of the Spontaneous Fission Half-Lives of
Superheavy Elements,” (with S. Wald and M. A. K. Lodhi), Proceedings of International
Conference on Superheavy Elements,
6. “Possible Muonic
Transitions and X-Ray Spectra from Superheavy Elements,” (with S. wald and M.
A. K. Lodhi), Proceedings of International Conference on Superheavy Elements,
7. “An Automatic
Error-Control Technique for Computations of Eigenlengths,” (with P. Nelson), Journal
of Computational Physics, 37,
388-398 (1980).
8. “More Corrections to
the Sixth Order Anomalous Magnetic Moment of the Muon”, (with M. L. Laursen and
M. A. Samuel), Zeitschrift fur Physik, 6C, 3-6 (1980).
9. “Lattice Constant at
the Insulator-Metal Transition of Crystalline Xenon,” (with S. B. Trickey, R.
S. Weidman and A. B. Kunz), Physical Review Letters, 45, 933-935 (1980).
10. “Oscillation and
Comparison Theorems for y’’(x) + l a (x) y(x) = 0,” (with R. M.
Anderson), Journal of Mathematical
Analysis and Applications, 83,
100-109 (1981).
11. “Adequacy of Local
Exchange Excitation Hamiltonians in Insulators,” (with S. B. Trickey and J. P.
Worth), Physica Status Solidi, 106,
613-620 (1981).
12. “Augmented Plane Wave
to Gaussian Orbital Conversion Procedure:
13. “BCC-FCC Allotropy,
F-Bands, and Metallization in Xenon and Krypton,” (with S. B. Trickey and A. B.
Kunz),
14. “GCM Treatment of
Some Model Periodic Systems,” (with L. R. Kauder and S. B. Trickey), International
Journal of Quantum Chemistry, 23,
1355-1361 (1983).
15. “Computation of
Electron Transport in Layered Media by Invariant Imbedding,” (with P. Nelson
and J. C. Garth), Advances in Reactor Computations, American Nuclear
Society, Vol. II, 623-633 (1983).
16. “Optical Absorption
of Solid Xenon at High Pressure,” (with S. B. Trickey and A. B. Kunz), Physica
Status Solidi, 121, K47-50
(1984).
17. “Central Depression
in 4He Charge Density and Form Factor,” (with M. A. K. Lodhi), Proceedings
of International Conference on Nuclear Physics, (Tipografia Compositori,
18. “The Electronic
Structure of Nitromethane: A Multi-Configurational Self-Consistent-Field
Study,” (with D. S. Marynick, J. L. Fry and D. A. Kleier), Journal of
Molecular Structure, 108,
45-48 (1984).
19. “Computational Study
of the Upwind Finite-Difference Method,” (with P. Nelson and D. L. Seth), Transactions
of the American Nuclear Society, 46,
436-438 (1984).
20. “A Configuration
Interaction Study of Small Lithium Clusters,” (with J. L. Fry and C. W.
Myles), Journal of Physics B, 18, 381-386 (1985).
21. “Electronic Structure
Calculations on R-NO2 Species, R=H, CH3, NH2, HO and F,” (with D.
22. “Surface Effects in
Cluster Calculations of Energy Profiles of Mu in Diamond,” (with
23. “A Study of Positron
Diffusion and Annihilation in Gases,” (with S. R. Kafle, J. L. Fry and S. C.
Sharma), Proceedings of Seventh International Conference on Positron Annihilation,
World Scientific Publishing, 359-361 (1986).
24. “Minimal Basis-Set
SCF-MO Calculations on Aggregates of Lithium and Beryllium Atoms,” Journal
of Physics B, 19,
1253-1259 (1986).
25. “Electron Transport
in Layered Media by Invariant Imbedding,” (with P. Nelson and J. C. Garth), Proceedings
of the Conference on Integral Methods in Science and Engineering,
Hemisphere Publishing, 37-53 (1986).
26. “Interstitial
Hydrogen in Diamond: A Detailed Hartree-Fock Analysis,” (with
27. “A Hartree-Fock Study
of Carbon Clusters,” Journal of Physics B, 20, 5233-5239 (1987).
28. “A Theoretical Study
of Carbon Clusters: Equilibrium Geometries and Electronic Structures of Cn”
(with L. S. Ott), Proceedings of the NATO Advanced Workshop and International
Symposium on the Physics and Chemistry of Small Clusters, Plenum
Publishing, New York, 95-101 (1987).
29. “An Ab Initio Study of the Interaction of
Atomic Hydrogen with Lithium Clusters,” (with A. S. Hira and J. L. Fry), Proceedings
of the NATO Advanced Workshop and International Symposium on the Physics and
Chemistry of Small Clusters, Plenum Publishing,
30. “Response to Comment
on Surface Effects in Cluster Calculations of Energy Profiles of Mu in
Diamond,” (with
31. “Many Body
Perturbation Theory Applied to Hydrogen Interaction with Lithium Clusters,”
(with A. S. Hira), Physical Review B, 37, 9943-9950 (1988).
32. “Many Body
Perturbation Theory Applied to Small Germanium Clusters,” (with M. S. Islam), Chemical Physics
Letters, 153, 496-502 (1988).
33. “A Note on the Bhatia
Theory of Liquid NaSn Alloys,” (with W. H. Young), Physics and Chemistry
of Liquids, 19, 7-9 (1989).
34. “A Hartree-Fock Study
of Ionized Carbon Clusters,” (with M. S. Islam), Journal of Physics B, 22, 2071-2079 (1989).
35. “Ab Initio Study of H Chemisorption on Li Clusters in FCC(100)
Symmetry,” (with A. S. Hira), Physical Review B, 40, 3507-3513 (1989).
36. “Ab Initio Many Body Perturbation Theoretic Study of Small Sodium Clusters,”
37. “
38. “Ab Initio Many Body Perturbation Theoretic Study of Sodium Cationic
Clusters,”
39. “Ab Initio Many Body
Perturbation Theoretic Study of Small Potassium Clusters,” (with S. D.
Altekar), Physical Review B, 42,
1444-1447 (1990).
40. “An Ab Initio Study of Neutral KnNa and Cationic KnNa+ Clusters,” (with S. P. Berry), Journal of Physics B, 23, 2365-2377 (1990).
41. “An Ab Initio Study of Small Potassium Cationic Clusters,” (with S. D. Altekar), Physica
Status Solidi, 161, 463-472
(1990).
42. “A Correlation Study
of H Interaction with Li Clusters in BCC(111) Symmetry,” (with A. S. Hira), Surface
Science, 234, 397-411 (1990).
43. “A Correlation Study
of Chemisorption of Atomic Oxygen on Li BCC Clusters,” (with A. S. Hira), Journal
of Physics B, 24, 881-896
(1991).
44. “An Ab Initio Study of H Chemisorption on Li Clusters in FCC(110) and FCC(111) Symmetries,”
(with A. S. Hira), Surface Science, 249,
199-212 (1991).
45. “On the Existence and
Stability of Small KnMg Clusters,” (with S. D. Altekar), Journal
of Physics: Condensed Matter 3, 8319-8326 (1991).
46. “A Correlation Study
of Large Potassium Cationic Clusters,” (with K. M. Kanal and
47. “Lithium Atom
Chemisorption on Silicon Clusters,” (with S. N. Ekpenuma), Surface Science, 257, L659-L664 (1991).
48. “Isomer Shifts and
Electric Field Gradients in Y (Fe1-xAlx),” (with P. Blaha
and K. Schwarz), Journal of Magnetism and Magnetic Materials, 104, 683-684 (1992).
49. “Adsorption of
Monatomic Hydrogen in Icosahedral Borides,” (with
50. “Structure and
Binding in Small Neutral and Cationic Boron Clusters,” (with
51. “A Correlation Study
of Large Potassium Neutral Clusters,” (with K. M. Kanal and
52.
“Correlation Study of
Sodium Atom Chemisorption on Silicon Surface,” (with S. N. Ekpenuma), Journal
of Physics: Condensed Matter, 4,
5077-5086 (1992).
53. “A Correlation Study
of Large Neutral and Singly Ionized Carbon Clusters,” (with M. S. Islam), Journal
of Physics: Condensed Matter, 4,
4101-4114 (1992).
54. “Stabilities of
Adsorption Sites and Charge Transfers at the K/Si (001) Surface,” (with S. N.
Ekpenuma), Physical Review B, 46,
16163-16166 (1992).
55. “A Computational
Study of the Discretization Error in the Solution of the Spencer-Lewis Equation
by Doubling Applied to the Upwind Finite Difference Approximation,” (with P.
Nelson and D. L. Seth), Journal of Computational Physics, 103, 370-381 (1992).
56. “A Note on 2-D
Electron Transport Using Discrete Ordinates,” (with R. P. Datta, A. S. Hira and
B. R. Wienke), Supercomputer, 9,
15-21 (1992).
57. “A Hartree-Fock Study
of Small Carbon Cluster Anions,” (with B. K. Rao), Physics and Chemistry
of Finite Systems: From Clusters to Crystals, Kluwer Academic Publishing,
645-650 (1992).
58. “On the
Parallelization of a Sn Transport Algorithm on a Cray Y-MP,” (with
S. D. Altekar and B. R. Wienke), Parallel Computing, 19, 823-834 (1993).
59. “On the Interaction
of a Sodium Atom with the Silicon (111) Surface,” (with M. Mahapatra and A. S.
Hira), Journal of Physics: Condensed Matter 5, 6543-6554 (1993).
60. “A Discrete-Ordinates
Study of Two Dimensional Electron Transport,” (with R. P. Datta and B. R.
Wienke), Journal of Physics D: Applied Physics, 26, 1077-1083 (1993).
61. “Stability of
Clusters in Two Dimensions,” (with B. K. Rao and P. Jena), Physical Review
B, 42, 14702-14705 (1993).
62. “A Spatial
Characteristic Scheme for Multigroup Discrete Ordinates Electron Transport in
Two Dimensions,” (with R. P. Datta), Physica Status Solidi, 180, 85-95 (1993).
63. “Three Particle
Correlation Function and Structural Theories of Dense Metallic Liquids,” (with
K. I. Golden and N. H. March), Molecular Physics, 80, 915-924 (1993).
64. “Correlation Study of
Sodium Atom Chemisorption on the GaAs(110) Surface,” (with K. M. Song and D. C.
Khan), Physical Review B, 49,
1818-1826 (1994).
65. “A Diffraction Study
of the Structure of Liquid Potassium Near Freezing and Density Functional
Theory of Pair Potentials,” (with M. W. Johnson, N. H. March and F. Perrot), Philosophical
Magazine, 69, 965-977 (1994).
66. “A Cluster Study of
the Stabilities of Adsorption Sites and Charge Transfers at the Na/Si (100)
Surface,” (with P. C. Lin and A. S. Hira), Physica Status Solidi, 182, 331-345 (1994).
67. “On the Electronic
Structures of GaAs Clusters,” (with K. M. Song and P. Khowash), Journal of
Physics B, 27, 1637-1647 (1994).
68. “Exploiting
Parallelism in a Sn Transport Algorithm : An Angular Approach.”
(with S. D. Altekar), Parallel Algorithms and Applications, 4, 317-328 (1994).
69. “An Ab Initio Study of Potassium Chemisorption
on GaAs (110) Surface,” (with K. M. Song), Journal of Physics: Condensed
Matter, 6, 9571-9583 (1994).
70. “An Ab Initio Study of Cesium Chemisorption
on the GaAs(110) Surface,” (with K. M. Song), Physical Review B, 50, 14255-14266 (1994).
71. “A Computational
Model for Electron Backscattering in Electron Dosimetry,” (with T. Kellogg), Medical
Physics, 22, 25-30 (1995).
72. “Geometries and
Electronic Structures of Negatively Charged Carbon Clusters,” (with B. K. Rao), Zeitschrift fur Physik D, 33,
197-201 (1995).
73. “Interaction Sites of
a Na+ Ion and a Na Atom with a C60 Molecule,” (with A. S.
Hira), Physical Review A, 52,
141-148 (1995).
74. “Diatomic
Heteronuclear Iron-Metal(3d) Molecule Clusters and their Electronic Structures
(with H. J. Choi and A. M. Lemos), Journal of the Korean Physical Society, 28, 796-798 (1995).
75. “On the Choice
of Basis Sets for the Study of
Chemisorption of Hydrogen on Aluminum,” (with P. C. Lin, J. Niu and B. K. Rao), Proceedings of the International Symposium of the Science and
Technology of Atomically Engineered Materials , World Scientific
Publishing, 275-279 (1996).
76. “Anomalous
Spectroscopy of Li4 – Cluster,” (with B. K. Rao and P.
Jena), Physical Review Letters, 76,
2878-2881(1996).
77. “A Computational
Model for Coupled Electron-Photon Transport in Two Dimensions,” (with R. P.
Datta, S. D. Altekar and J. E. Morel), Physical Review E, 53,
6514-6522 (1996).
78. “Interactions of the
Na2 Dimer with a C60 Molecule,” (with A. S. Hira), Physical
Review A, 54, 2205-2215
(1996).
79. “A Cluster Study of
Rb Atom Chemisorption on GaAs (110) Surface,” (with K. M. Song), Journal of
Physics: Condensed Matter, 8,
6617-6627 (1996).
80. “Geometries and
Energies of Small Aluminum Clusters in FCC Symmetry,” (with B. K. Rao), Journal
of Physics : Condensed Matter, 9,
2859-2868 (1997).
81. “A Correlation Study
of Boron Dimers and Trimers,” (with I. A. Howard), Zeitschrift fur Physik
D, 42, 299-301 (1997).
82. “Force Fields in
Liquid and Solid Cu Metal: Relation between Quantum Chemical and Density
Functional Treatments,” (with N. H. March), Physics and Chemistry of Liquids, 36, 207-214 (1998).
83. “A Density Functional
Study of Small Neutral and Cationic Vanadium Clusters Vn and Vn+ (n=2-9),” (with X. Wu), Journal of Chemical Physics, 110, 2437-2445
(1999).
84. “Sin Clusters:
Surface Energy Considerations for Large n and All-Electron Hartree-Fock
Calculations for n=45,” (with N. H. March, D. J. Klein and X. Wu), International
Journal of Quantum Chemistry, 75,
829-838 (1999).
85. “A Density Functional
Cluster Study of K Adsorption on GaAs (110) Surface,” (with M. Panda), Journal
of Vacuum Science and Technology A, 17, 2647-2654 (1999).
86. “An Ab Initio Cluster Study of Chemisorption
of Atomic Cs on Ga-Rich GaAs (100) (2x1), (2x2) and (4x2) Surfaces,” (with R.
Schailey), Journal of Chemical Physics, 111, 8628-8638 (1999).
87. “Possible Existence
of the Plutonium Dimer,” (with
88. “Relation between
Vacancy Properties and Surface Energies in Three Noble or Transition Metals
(with N. H. March), Journal of Physics and Chemistry of Solids, 61,
827-828 (2000).
89. “All-Electron Density
Functional Theory Calculations of the Zero-Pressure Properties of Plutonium Dioxide,” (with J. C. Boettger),
AIP Conference Proceedings 532, Plutonium Futures-The Science,
edited by K. K. S. Pillay and K. C. Kim , 532-422 (2000).
90. “An Ab Initio Study of PuO2 and PuN2,” (with
91. “All Electron LCGTO
Calculations for Uranium Dioxide,” (with J. C. Boettger), International
Journal of Quantum Chemistry, 80, 824-830 (2000).
92. “A Hybrid Density
Functional Cluster Study of the Bulk and Surface Electronic Structures of
Plutonium Monoxide,” (with X. Wu), Physica B, 293, 362-375
(2001).
93. “A Hybrid Density
Functional Cluster Study of the Bulk and Surface Electronic Structures of
Plutonium Dioxide,” (with X. Wu), Physica B, 301, 359-369 (2001).
94. “A Density Functional
Study of Plutonium Dioxide,” (with X. Wu), European Physical Journal B, 19, 343-351 (2001).
95. “A Cluster Approach
to Hydrogen Chemisorption on GaAs (100) Surface,” (with R. Schailey), Computational
Materials Science, 22, 169-179 (2001).
96. “A Density Functional
Study of Water Adsorption on PuO2 (110) Surface,” (with X. Wu), Physical
Review B, 65, 085403 (2002).
97. “On the Electronic
Structures of Gold Tetramer Clusters,” Computational Materials Science, 25,
279-284 (2002).
98. “An All-Electron
LCGTO Study of Square and Hexagonal Plutonium Monolayers,” (with J. C.
Boettger), European Physical Journal B, 27, 429-433 (2002).
99. “Fully
Relativistic Density Functional Calculations on Hydroxylated Actinide Oxide
Surfaces,” (with J. C. Boettger), International Journal of Quantum
Chemistry, 90, 1470 – 1477 (2002).
100. “A Correlation Study
of Small Silver Clusters,” (with M. N. Huda), European Physical Journal
D, 22, 217-227 (2003).
101. “Electronic Structures and Magic
Numbers of Small Silver Clusters: A Many Body Perturbation Theoretic Study,” (with M.
N. Huda), Physical Review A, 67, 013201-1-13 (2003).
102. “Quantum Size Effects in Hexagonal
Plutonium Layers,” (with J. C. Boettger), AIP Conference Proceedings, 673,
198-200 (2003).
103. “Carbon Dimer in Silicon Cage: A
Class of Highly Stable Silicon Carbide Clusters,” (with M. N. Huda), Physical
Review A (Rapid Communications), 69, 011201-4 (2004).
104. “Carbon Dimer in Silicon Cage: A
Class of Highly Stable Silicon Carbide Clusters,” (with M. N. Huda), Virtual
Journal of Nanoscale Science and Technology, Feb. 9 (2004).
105. “A First-Principles Electronic
Structure Study of Quantum Size Effects in (111) Films of d-Plutonium,” (with J. C. Boettger), Physical
Review B, 70, 085418-1-6 (2004).
106. “Electronic Structure
and Bonding of Oxygen on Plutonium Layers,” (with M. N. Huda), European
Physical Journal B, 40, 337-346 (2004).
107. “A Density Functional
Study of Atomic Hydrogen Adsorption on Plutonium Layers,” (with M. N. Huda), Physica
B, 352, 5-17 (2004).
108. “Novel Silicon-Carbon Fullerene-Like
Cages: A Class of sp2–sp3 Covalent-Ionic Hybridized
Nanosystems”, (with M. N. Huda), European Physical Journal D, 31, 63-68 (2004).
109. “Density Matrix Force-Balance
Equation Applied to He, Be, and Ne atoms and to Almost-Spherical Methane-Like
Molecules,” (with I. A. Howard, N. H. March, F. Bartha, and M.-L. Zhang), International
Journal of Quantum Chemistry, 100, 155-165
(2004).
110. “A
Density Functional Study of the Structure and Energetics of Small Hetero-Atomic
Silicon-Carbon Nanoclusters,” (with P. Pradhan), Journal of Molecular
Structure: THEOCHEM, 716,
109 -130 (2005).
111. “A Density Functional
Study of O2 Adsorption on the (100) Surface of g - Uranium,” (with M. N. Huda), International
Journal of Quantum Chemistry, 102, 98-105
(2005).
112. “A Density Functional Study of
Molecular Oxygen Adsorption and Reaction Barrier on Pu (100) Surface,” (with M.
N. Huda), European Physical Journal B, 43, 131-141 (2005).
113. “An Ab Initio Study on the Use of Ag2- for Catalytic Oxidation of CO,” (with P. Dholabhai
and X. Wu), Journal of Molecular Structure: THEOCHEM, 723,
139-145 (2005).
114. “A Cluster Study of Aluminum
Adsorption on Ga-Rich GaAs (100) (2x1) and b (4x2) Surfaces,” (with M. L. Mayo), European
Physical Journal D, 33, 413-420
(2005).
115. “A
Full-Potential-Linearized-Augmented-Plane-Wave Electronic Structure Study of d - Plutonium and the (001) Surface,”
(with X. Wu), Physical Review B, 72, 045115-1-9 (2005).
116. “An Ab
Initio Study of H2 Interaction with the Pu (100) Surface,” (with
M. N. Huda), Physica B, 366, 95-109 (2005).
117. “Molecular
Hydrogen Adsorption and Dissociation on the Pu (111) Surface,’ (with M. N.
Huda), Physical Review B, 72, 085101-1-11 (2005).
118. “An Ab
Initio Study of Molecular Oxygen Adsorption on Pu (111) Surface,” (with M.
N. Huda), International Journal of Quantum Chemistry, 105, 280-291
(2005).
119. “Relativistic
LCGTO-FF Calculations of Quantum Size Effects in Plutonium Films,” (with J. C.
Boettger), International Journal of Quantum Chemistry, 105,
564-570 (2005).
120. “Quantum Size Effects in δ – Pu
(110) Films,” (with H. R. Gong), European Physical Journal B, 48, 409-416 (2005).
121. “Silicon-Carbon Fullerene-Like
Nanostructures : An Ab Initio Study
on the Stability of Si60 C2n (n = 1, 2) Clusters,” (with
A. Srinivasan and M. N. Huda), Physical Review A, 72, 063201-1-10 (2005).
122. “An Ab Initio Study of
123. “Novel Silicon-Carbon Fullerene-Like
Nanostructures : An Ab Initio Study
on the Stability of Si54C6 and
Si60C6 Clusters,” (with A. Srinivasan), Journal
of Nanoscience and Nanotechnology, 6,
43-53 (2006). Cover page has a copy of
one of our figures.
124. “A Hybrid Density Functional Study of
Armchair Si and Ge Nanotubes,” (with P. Pradhan), Journal of Computational
and Theoretical Nanoscience, 3,
128-133 (2006).
125. “An Ab Initio Study on the Electronic and Geometric Structures of
SimCn+ Cationic Nanoclusters,” (with P.
Pradhan), European Physical Journal D, 37, 393-407 (2006).
126. “5f Delocalization of Bulk FCC Americium and the (111) Surface
: A FP-LAPW
Electronic Structure Study,” (with D.
Gao), Actinides 2005 – Basic Science, Applications and Technology, MRS
Symposium Proceedings, 803, 39-44
(2006).
127. “A First-Principles Study of the
(111), (001), and (110) Surfaces of δ – Pu,” (with H. R. Gong), Actinides
2005 – Basic Science, Applications and Technology, MRS Symposium Proceedings, 803, 44-50 (2006).
128. “The 5f Localization – Delocalization
in Square and Hexagonal Americium Monolayers – A FP-LAPW Electronic Structure
Study,” (with D. Gao), European Physical Journal B, 50, 497-503 (2006).
129. “A Fully-Relativistic Full-Potential-Linearized-Augmented-Plane-Wave Study
of the (111) Surface of d - Pu,” (with H. R. Gong), Surface
Science, 600, 2231-2241 (2006).
130. “Silicon-Carbide Nano Clusters: A Pathway to Future Nano – Electronics,” (with
M. N. Huda), Review Article, Journal
of Computational and Theoretical Nanoscience, 3, 315-341 (2006).
131. “A Density Functional Theoretic Study of Novel Silicon-Carbon Fullerene-Like Nanostructures:
Si40C20, Si60C20, Si36C24,
and Si60C24,” (with A Srinivasan and M. N. Huda), European
Physical Journal D, 39, 227-236
(2006).
132. “On the Convergence of the Electronic
Structure Properties of the FCC Americium (001) Surface,” (with D. Gao), Surface
Science, 600, 4941-4952 (2006).
133. “A Full Potential–Linearized Augmented Plane Wave
(FP-LAPW) Study of Atomic
Carbon, Nitrogen, and Oxygen Chemisorption on the (100) Surface of δ-Pu,” (with R. Atta-Fynn), Physica B, 392, 112 - 126(2007).
134. “A Density Functional Study of Atomic
Oxygen and Carbon Adsorptions on (100) Surface of γ – Uranium,” (with P.
Dholabhai), Physica Scripta, 75,
506-514 (2007).
135.
“Quantum Size Effects
in the (0001) Surface of Double
Hexagonal Close Packed Americium (with D. Gao), European Physical
Journal B, 55, 13-22 (2007).
136. “An Ab Initio Full Potential Fully Relativistic Study of Atomic Carbon,
Nitrogen, and Oxygen Chemisorption on the (111) Surface of d -Pu,” (with R. Atta-Fynn), Physical
Review B, 75 , 195112-1-13
(2007).
137. “An Ab Initio Computational
Study of Atomic Adsorption on GaAs Surfaces Modeled by Nanoclusters,” (with M.
L. Mayo), Journal of Computational and Theoretical Nanoscience, 4, 443-452 (2007).
138. “Silicon Carbide Nanostructures to
Nanotubes,” (with M. N. Huda and L. Kleinman), Journal of Computational and
Theoretical Nanoscience, 4, 739-744
(2007); Cover page has a copy of one of
our figures.
139. “A First-Principles Electronic
Structure Study of the High-Symmetry Surfaces of FCC Americium,” (with D. Gao), Journal of Alloys and Compounds, 444-445.
184-190 (2007).
140. “A Density Functional Study of Carbon
Monoxide Adsorption on the (100) Surface of γ-Uranium,” (with P.
Dholabhai), Journal of Alloys and Compounds, 444-445. 356-362 (2007).
141. “A Fully Relativistic
Density Functional Study of the Actinide Nitrides,” (with R. Atta-Fynn), Physical
Review B, 76, 115101-1-12 (2007).
142. “Relaxation
of the (111) Surface of δ – Pu and Effects on Atomic Adsorption – An Ab Initio Study,” (with R. Atta-Fynn), Physica B, 400,
307-316 (2007).
143. “A Hybrid
Density Functional Study of Zigzag Silicon Carbide Nanotubes,” (with K. Alam), Nanotechnology, 18, 495706-1-10 (2007).
144. “First
Principles Calculations of Localization of 5f Electrons in Bulk Alpha-Plutonium,” (with H. R. Gong), Journal of the
Physical Society of
145. “A Relativistic
Density Functional Study of FCC Americium and the (111) Surface,”
(with D. Gao), Physical Review B, 77,
035123-1-9 (2008).
146. “Hybrid Density Functional Study of Armchair Silicon Carbide Nanotubes,” (with K. Alam), Physical Review B, 77, 035436-1-10 (2008).
147. “Hybrid Density Functional Study of Armchair Silicon
Carbide Nanotubes,” (with K. Alam), Virtual Journal of Nanoscale Science and Technology, February 11
(2008).
148. “Atomic
Adsorption on the (020) Surface of α – Pu – A Density Functional Study,”
(with R. Atta-Fynn), Physical Review B, 77, 085105-1-11(2008).
149. “A Density Functional Study
of Atomic Hydrogen and Oxygen Chemisorption on the Relaxed (0001) Surface of Double Hexagonal Close Packed Americium,” (with
P. Dholabhai and R. Atta-Fynn), European Physical Journal B, 61,
261-270 (2008).
150. “A Hybrid Density Functional Study of Zigzag and
Chiral Silicon Nanotubes,” (with
151. “Evolution of SiC NanoCluster from Carbon Fullerene
: A Density Functional
(2008).
152. “On the Electronic and Geometric Structures of
Armchair GeC Nanotubes – A Hybrid Density Functional Study,” (with S. Rathi), Nanotechnology, 19,
335706 - 335716 (2008).
153. “An Ab Initio Study
of Molecular Hydrogen Interaction with SiC Nanotube – A
154.
“On the Existence and Stability
of Single Walled SiGe Nanotubes,” (with S.
155. “An Ab Initio Study of the
Adsorption and Dissociation of Molecular Oxygen on the (0001) Surface of Double
Hexagonal Close Packed Americium,” (with P. Dholabhai and R. Atta-Fynn), Physica
B, 403, 4269-4280 (2008).
156.
“A First Principles Study of
the Interactions of Fe Atom with Single Walled Zigzag SiC Nanotubes,” (with K.
Alam), Journal of Computational and Theoretical Nanoscience, 6, 16-29 (2009).
157. “Does Hybrid
Density Functional Theory Predict a Non-Magnetic Ground
-p6
(2009).
158.
“Adsorption and Dissociation of
Molecular Hydrogen on the (0001) Surface
European Physical Journal B, 67,
183-192 (2009).
159.
“A Relativistic DFT Study of
Water Adsorption on δ – Pu (111) Surface,”
160.
“Adsorption and Dissociation of
Water on the (0001) Surface of Double
Solidi B, 246,
1225-1237 (2009).
161.
“A First Principles Study of the Adsorption and
Dissociation of CO2 on the
70, 171-184 (2009)..
162.
“Interactions
of Fe Atom with Single Wall Armchair SiC Nanotubes : An Ab
1420 (2009).
163.
“Interplay between Spin
Polarization, Orbital Polarization, and Spin-Orbit
Computational and Theoretical
Nanoscience, 6, 1458-1467 (2009).
164.
“Probing the 5f Electrons in Am-I by Hybrid Density
Functional Theory,”
165.
“A Computational Study of
Endohedral and Exohedral Complexes of Molecular
Hydrogen with Single Wall (3,3) to (6,6) Armchair Silicon Carbide Nanotubes,”
(with S. Mukherjee), Journal of Computational and Theoretical Nanoscience, 7, 1518-1530 (2010).
166.
“A LDA+U Study of the
Photoemission Spectra of the Double Hexagonal
Communications, 150, 938-942
(2010).
167.
“On the Magnetic and
Thermodynamic Properties of Americium II – A Hybrid Density Functional
Theoretic Study,” (with J. Wang and Li Ma), Physics Letters A, 374, 4704
– 4712 (2010).
168.
“A Hybrid DFT Description of
the (0001) Surface of Americium –I (with R.
169.
“Atomic Hydrogen Adsorption on
the (020) Surface of α – Pu – A
202
(2011).
170.
“On the Existence and Stability
of Double-Walled Armchair Silicon Carbide Nanotubes,” (with K. Adhikari), Solid
State Communications, 151, 430-435 (2011).
171.
“Carbon- and Silicon-Capped
Silicon Carbide Nanotubes: An Ab Initio Study,”
(with K. Adhikari), Physics Letters A, 375, 1817-1823 (2011).
172.
“A Hybrid Density Functional
Theory Study of PuO2+0.25,UO2+0.25, U0.5Pu0.5O2+0.25,”
(with Li Ma), European Physical Journal B, 81, 103-113 (2011).
173.
“Anomalous Dependence of Band
Gaps of Binary Nanotubes on Diameters,” (with K. Adhikari and M, N, Huda), Journal
of Computational and Theoretical Nanoscience, 8, 1502-1508 (2011).
174.
“Adsorption and Dissociation of
Molecular Oxygen on α
– Pu (020) Surface – A Density Functional Study,” (with J. Wang), Physica B, 406, 3285-3294 (2011).
175.
“Co-Adsorptions of Hydrogen
Molecules with Single Wall Silicon Carbide Nanotubes: An Ab Initio Study,” (with S. Mukherjee), Journal of Computational
and Theoretical Nanoscience, 8, 1798-1810 (2011).
176.
“Cluster Modeling of Three
Types of Armchair Silicon Carbide Nanotubes,’ (with K. Adhikari), European
Physical Journal D, 64, 353-363 (2011).
177.
“A First Principles Study of Water
Adsorption on Alpha-Pu (020) Surface, “(with J. Wang), Journal of Nuclear
Materials, 424, 138-145 (2012).
178.
“Formation Energies and
Swelling of Uranium Dioxide by Point Defects,” (with Li Ma), Physics Letters, 376, 1499-1505 (2012)..
179.
“An Ab Initio Study of Atomic Hydrogen and Oxygen Adsorptions on
Armchair Silicon Carbide Nanotubes,” (with H. Chen and K. Adhikari), Journal
of Computational and Theoretical Nanoscience, accepted for publication.
180.
“Quantum Size Effects in the
Electronic Structure Properties of γ – U (100) Nanolayers,” (with D.
Morrison), Journal of Computational and Theoretical Nanoscience, accepted for publication.
181.
“Elemental and Mixed Actinide
Dioxides: An Ab Initio Study” (with
Li Ma and R. Atta-Fynn), Journal of Theoretical and Computational Chemistry,
accepted for publication.
182.
“Silicon Carbide Nanotubes:
From Finite Single-Walled to Infinite Multi-Walled,” (with K. Adhikari), Review Article, Journal of
Computational and Theoretical Nanoscience, accepted for publication.
183.
“Theoretical Study of SiC
Nanostructures: Current Status and a New Theoretical Approach,” (with M. N.
Huda), Review Article, Journal of
Computational and Theoretical Nanoscience, accepted for publication.
184.
“Growth Behavior and Magnetic
Properties of Spherical Uranium Oxide Nanoclusters,” (with Li Ma), Journal
of Computational and Theoretical Nanoscience, accepted for publication.
185.
“Stabilities of Silicon
Carbide Nanocones: A Nanocluster Based Study,” Journal of Nanoparticle
Research, accepted for publication.
186.
“Applications and
Interpretations of Density Functional Theory with Potential U in Atomic and
Molecular Systems,” (with M. N. Huda), Journal of Physical Chemistry,
submitted for publication.
187.
“An Ab Initio Study of the Interaction of CO2 with the
α- Pu (020) Surface,” (with J. Wang), Chemical Physics Letters, submitted
for publication.
188.
“Existence and Stability of Co-Axial
and Meshed Double-Walled Armchair Silicon Nanotubes,” (with H. Chen), Physica
E, submitted for publication.
189.
“Unusual Bonding
Characteristics in a New Type of Single Walled Armchair SiGe Nanotubes,” (with
P. Wanaguru), Journal of Computational and Theoretical Nanoscience, submitted for publication.
Book Chapters
Research Papers Presented at National
and International Conferences
(Contributed
and Invited):
1. “Radial
Shape of the Nuclear Charge Distribution,” (with Y. N. Kim),
2. “Nuclear
3. “Effect of the Short
Range Correlation of the Structure of Light Nuclei and Error Resulting from the
Approximation,” (with M. A. K. Lodhi and Y. W. Yen), Bulletin of the
American Physical Society, 23,
500 (1978).
4. “GCM Treatment of
Some Model Periodic Systems,” (with L. R. Kauder and S. B. Trickey),
5. “Electron Transport
in Layered Media by Invariant Imbedding,” (with P. Nelson and J. C. Garth), Bulletin
of the American Physical Society, 28,
428 (1983).
6. “Quantum Size Effects
in the Dielectric Function of Small Metallic Particles,” (with C. W. Myles), Bulletin
of the American Physical Society, 28,
382 (1983).
7. “Correlation of
Exotic Molecules: Using Second Order Many Body Perturbation Theory for
Assesment,” (with J. T. Waber, A. B. Kunz and R. S. Weidman), Eighth Canadian Symposium on Theoretical Chemistry,
8. “Electronic Structure
Calculations of Nitrous Acid,” (with D.
9. “Positron Diffusion
in Molecular Systems,” (with S. R. Kafle and J. L. Fry), Bulletin of the
American Physical Society, 30, 404 (1985).
10. “A Comment on the
Small Chain Approximation for the Electronic Structure of Polyacetylene,” (with
D. S. Marynick and J. L. Fry), Bulletin of the American Physical Society, 30, 524 (1985).
11. “Hartree-Fock
Calculation of Electron States in Aggregates of Lithium and Beryllium Atoms,”
(with J. L. Fry and C. W. Myles), Bulletin of the American Physical Society, 30, 524 (1985).
12. “Energy Deposition
Distribution by Fast Electrons,” (with P. Nelson and J. M. Richards), Bulletin
of the American Physical Society, 31,
595 (1986).
13. “Electron Transport
in the Quantum Size Effect Regime,” (with M. Islam and K. Schwartzman), Bulletin
of the American Physical Society, 31,
595 (1986).
14. “Isotope Shifts in
Muonic Atom X-Rays,” (with R. M. Marroum), Bulletin of the American
Physical Society, 31, 677
(1986).
15. “Hartree-Fock
Calculation of Electron States in Aggregates of Carbon Atoms,” Bulletin of
the American Physical Society, 31,
682 (1986).
16. “An Ab Initio Study of the Interaction of Atomic Hydrogen with Lithium Clusters,” (with A. S.
Hira), Poster Presentation, NATO Advanced Workshop and International Symposium
on the Physics and Chemistry of Small Clusters,
17. “A Theoretical Study of Carbon
Clusters: Equilibrium Geometries and Electronic Structures of Cn ,”
(with L. S. Ott), Poster Presentation, NATO Advanced Workshop and International
Symposium on the Physics and Chemistry of Small Clusters,
18. “
19. “Hartree-Fock
Calculations of Electron States in Ionized Carbon Clusters,” (with M. Islam), Bulletin
of the American Physical Society, 32,
602 (1987).
20. “Chemisorption
Studies of the Interactions of a Hydrogen Atom with Lithium Clusters,” (with A.
S. Hira), Bulletin of the American Physical Society, 32, 603 (1987).
21. “Hartree-Fock Study
of Ionized Carbon Clusters,” (with M. Islam), Poster Presentation, Southwest
Theoretical Chemistry Conference,
22. “An Ab Initio Study of Li3, Li4, and Li5 Clusters in the
FCC(100) Symmetry,” (with A. S. Hira), Poster Presentation, Southwest
Theoretical Chemistry Conference,
23. “Ionized Carbon
Clusters: An Ab Initio Point View,” (with M. Islam), Bulletin of the American
Physical Society, 33, 789
(1988).
24. “An Ab Initio Study of the Interactions of a Hydrogen Atom with Lithium Clusters in FCC(100)
Symmetry,” (with A. S. Hira), Bulletin of the American Physical Society, 33, 816 (1988).
25. “An Ab Initio Study of Lin (n=3-7) Clusters in FCC(100) Symmetry,” (with A. S.
Hira), Poster Presentation, Fourth International Symposium on Small
Particles and Inorganic Clusters,
26. “A Study of the
Discretization Error in the Computational Solution of the Spencer-Lewis
Equation,” Bulletin of the American Physical Society, 35, 259 (1990).
27. “Many Body Perturbation Theory
Applied to Neutral and Cationic Potassium Kn (n=2-7) Clusters,”
(with S. D. Altekar), Bulletin of the American Physical Society, 35, 312 (1990).
28. “Chemisorption of Atomic Hydrogen on
Lithium Clusters in the BCC (100), (110) and (111) Symmetries,” (with A. S.
Hira), Bulletin of the American Physical Society, 35, 312 (1990).
29. “Chemisorption of Atomic Hydrogen on
Lithium Clusters in the FCC (100), (110), and (111) Symmetries,” (with A. S.
Hira), Bulletin of the American Physical Society, 35, 312 (1990).
30. “Ab Initio Studies of Neutral KnNa,
Cationic KnNa+, KnMg, and KnMg+ Clusters,” (with S. P. Berry and S. D. Altekar), Bulletin of the American
Physical Society, 35, 312
(1990).
31. “An MBPT Study of the Interaction of
an O Atom with Lithium Clusters,” (with A. S. Hira), Bulletin of the
American Physical Society, 35,
313 (1990).
32. “A Correlation Study of Carbon
Clusters,” (with M. S. Islam), Bulletin of the American Physical
Society, 36, 353 (1991).
33. “Geometries and Energies of Small
Aluminum Clusters in FCC Symmetry,” (with B. K. Rao), Bulletin of the
American Physical Society, 36,
506 (1991).
34. “An Ab Initio Study of
Neutral and Cationic Potassium Clusters,” (with K. M. Kanal and I. A. Howard), Bulletin of the American
Physical Society, 36, 653
(1991).
35. “An Ab Initio Study of Oxygen
Chemisorption on Lithium Clusters,” (with A. S. Hira), Bulletin of the
American Physical Society, 36,
854 (1991).
36. “Adsorption of Hydrogen onto
Icosohedral Boron Clusters,” (with
37. “An Ab Initio Study of Alkali
Metal Atom Chemisorption on Silicon Clusters,” (with S. N. Ekpenuma), Bulletin
of the American Physical Society, 36,
1004 (1991).
38. “A Hartree-Fock Study of Small Carbon
Cluster Anions,” (with B. K. Rao), Poster Presentation, International Symposium
on the Physics and Chemistry of Finite Systems: From Clusters to
39. “Structure and Binding in Small
Neutral and Cationic Boron Clusters,” (with
40. “A Hartree-Fock Study of Small Carbon Cluster Anions,” (with
B. K. Rao), Bulletin of the American Physical Society, 37, 531 (1992).
41. “2-Dimensional Electron Transport
Using Discrete Ordinates,” (with R. P. Datta and A. S. Hira), Bulletin of
the American Physical Society, 37,
554 (1992).
42. “Sodium Atom Chemisorption on Silicon
Surface,” (with S. N. Ekpenuma), Poster Presentation, 1992 March Meeting of
the American Physical Society.
43. “Structure and Binding in Small
Anionic Boron Clusters,” (with
44. “Stabilities of Clusters in Two
Dimensions,” (with B. K. Rao and P. Jena), Bulletin of the American
Physical Society, 38, 69 (1993).
45. “Chemisorption Study of the
Interaction of Li and Na Atoms with Si (100) Clusters,” (with P. C. Lin and A.
S. Hira), Bulletin of the American Physical Society, 38, 1682 (1993).
46. “An Ab Initio Study of Na
Chemisorption on the Si (111) Surface,” (with M. Mahapatra and A. S. Hira), Bulletin
of the American Physical Society, 38,
1681 (1993).
47. “Spectroscopy of the Li4- Cluster,” (with B. K. Rao and P. Jena), Bulletin of the American
Physical Society, 39, 415 (1994).
48. “A Correlation Study of Sodium Atom
Chemisorption on GaAs (110) Surface,” (with K. M. Song and D. C. Khan), Bulletin
of the American Physical Society, 39,
84 (1994).
49. “On the Electronic Structures of GaAs
Clusters,” (with P. K. Khowash and K. M. Song), Bulletin of the American
Physical Society, 39, 84 (1994).
50. “On the Choice of Basis Sets for the
Chemisorption of Hydrogen on Aluminum,” (with P. C. Lin, J. Niu and B. K. Rao), International Symposium on the Science and Technology of Atomically
Engineered Materials,
51. “An Ab Initio Study of Alkali
Induced Metallization of GaAs (110) Surface,” Invited Lecture, Fall Meeting of the
52. “A Simulated Annealing Study of
Aluminum Clusters,” (with C. Gonzales), Bulletin of the American
Physical Society, 42, 462
(1997).
53. “An Ab Initio Cluster Study
of the Ga Rich GaAs (100) Surface,” (with R. Schailey), Bulletin of the
American Physical Society, 42, 785
(1997).
54. “A Density Functional Study of Small
Neutral and Cationic Vanadium Clusters,” (with X. Wu), Poster Session, 1999
March Meeting of the American Physical Society.
55. “A Study of the Stability and
Characterization of Plutonium Dioxide,” (with J. C. Boettger), Poster Session, 23rd Annual Actinide Separations Conference,
56. “An Electronic Structure Study of
Solid Plutonium Dioxide,” (with J. C. Boettger), Researchers’ Conference,
57. “A Molecular Orbital Study of
Plutonium Oxide and Dioxide,” (with E. F. Archibong), Researchers’
Conference,
58. “A Hybrid Density Functional Cluster
Study of the Bulk and Surface Electronic Structures of Plutonium Monooxide.”
(with X. Wu), Bulletin of the American Physical Society, 45,
897 (2000).
59. “An Ab Initio Cluster Study of
Chemisorption of Atomic Cesium on Ga-Rich GaAs(100) (2x1), (2x2) and b(4x2) Surfaces,” (with R. Schailey), Bulletin
of the American Physical Society, 45, 898 (2000).
60. “A Cluster Approach to Hydrogen
Chemisorption on the GaAs(100) Surface,” (with R. Schailey), Bulletin of the
American Physical Society, 45. 898 (2000).
61. “An Electronic Structure Study of
Solid Uranium and Plutonium Dioxides,” (with J. C. Boettger), Bulletin of
the American Physical Society, 45, 900 (2000).
62. “An Ab Initio Study of Pu –
Related Molecular Complexes,” (with E. F. Archibong), Bulletin of the
American Physical Society, 45, 960 (2000).
63. “A Density Functional Study of Square
and Hexagonal Plutonium Monolayers,” (with J. C. Boettger), Bulletin of the
American Physical Society, 45, 1007 (2000).
64. “Density Functional Study of
Plutonium Dioxide,”(with X. Wu), Bulletin of the American Physical Society, 46,766 (2001).
65. “A Hybrid Density Functional Cluster
Study of the Bulk and Surface Electronic Structures of PuO2,” (with
X. Wu), Bulletin of the American Physical Society, 46, 486 (2001).
66. “Density Functional Calculations on
Hydroxylated Actinide-Oxide Surfaces,” (with J. C. Boettger), Sanibel Symposium
(2002).
67. “An Electronic Structure Study of the
(110) Surface of d - Pu,” (with M. Leonard), Bulletin of the American Physical Society, 47,
368 (2002).
68. “A Correlation Study of Small Silver
Clusters,” (with M. N. Huda), Bulletin of the American Physical Society, 47, 1249 (2002).
69. “Ab Initio Modeling of the
Endohedral and Exohedral C60 Na2+ Complexes,”
(with A. S. Hira), Bulletin of the American Physical Society 47,
1196 (2002).
70. “Anisotropy of Quantum Size Effects
in Aluminum (100), (110), (111) Surfaces”, (with M.N.Huda), Bulletin of the
American Physical Society, 48, 1029 (2003).
71. “Quantum Size Effects in Thorium
(100) and (111) Surfaces ” (with M. N .Huda), Bulletin of the American
Physical Society, 48, 1029 (2003).
72. “An Ab Initio Study of
Alkali-C60 Complexes,” (with N. E. Frick and A. S. Hira), Bulletin
of the American Physical Society 48, 106 (2003).
73. “Electronic Structures and Magic
Numbers of Small Silver Clusters: A Many Body Perturbation Theoretic Study”
(with M. N. Huda), Bulletin of the American Physical Society 48,
324 (2003).
74. “An Ab Initio Cluster Study of
Chemisorption of Atomic Oxygen on Ga-Rich GaAs (100) (2x1) and b (4x2) Surfaces,” (with M. L. Mayo), Bulletin
of the American Physical Society 48, 489 (2003).
75. “Quantum Size Effects in Hexagonal
Plutonium Layers,” (with J. C. Boettger), Poster Presentation, Pu2003
Conference,
76. “Carbon Dimer in Silicon Cage: A
Class of Highly Stable Silicon Carbide Clusters,” (with M. N. Huda), Bulletin
of the American Physical Society, 49, 381 (2004).
77. “Novel Silicon-Carbon Fullerene Like
Cages: A Class of sp2-sp3 Covalent-Ionic Hybridized
Nanosystems,” (with M. N. Huda), Bulletin of the American Physical Society, 49,
384 (2004).
78. “Electronic and Bonding Properties of
Hydrogen and Oxygen Adsorption on Uranium Layers,” (with M. N. Huda), Bulletin
of the American Physical Society, 49, 949 (2004).
79. “Adsorption of Atomic Hydrogen and
Oxygen on d - Pu
Layers,” (with M. N. Huda), Bulletin of the American Physical Society, 49,
950 (2004).
80. “An Ab Initio Study of
Aluminum Chemisorption on Ga-Rich GaAs (100) (2x1) and b (4x2) Surfaces,” (with M. L. Mayo), Bulletin
of the American Physical Society 49, 1095 (2004).
81. “Structure and Bonding in Mixed
Silicon-Carbon Nanoclusters: A LDA-DFT Study,” (with P. Pradhan), Bulletin
of the American Physical Society 49, 1135 (2004).
82. “An Ab Initio Study of H2 Interaction with the Pu (100) Surface,” (with M. N. Huda), Bulletin of
the American Physical Society 50, 378
(2005).
83. “An LAPW Study of d - Plutonium and the (001) Surface,”
(with X. Wu), Bulletin of the American Physical Society, 50, 472 (2005).
84. “A First-Principles Electronic
Structure Study of Quantum Size Effects in (111) Films of FCC Plutonium,” (with
J. C. Boettger), Bulletin of the American Physical Society, 50, 472 (2005).
85. “An Ab Initio Study of
Molecular Oxygen Adsorption on Pu (111) Surface,” (with M. N. Huda), Bulletin
of the American Physical Society, 50,
472 (2005).
86. “In – Rich Reconstructions of the
InSb (100) Surface and Chemisorption of Lithium on the c (8x2) Surface – An Ab Initio Study ,” (with L. G. Sridevi), Bulletin of the American Physical Society, 50, 140 (2005).
87. “Novel Silicon-Carbon Nanostructures
– Electronic Structure Study on the Stability of Si60C2n Clusters,” (with A. Srinivasan and M. N. Huda), Bulletin of the American
Physical Society, 50, 302 (2005).
88. “Electronic Structure Studies of
Silicon-Carbon Cationic Nanoclusters,” (with P. Pradhan), Bulletin of the
American Physical Society, 50,
1169 (2005).
89. “A Density Functional Study of
Molecular Oxygen Adsorption and Reaction Barrier on Pu (100) Surface,” (with M.
N. Huda), Bulletin of the American Physical Society, 50, 1271 (2005).
90. “Hydrogen Molecule Adsorption and
Dissociation on Pu (111) Surface,” (with M. N. Huda), Bulletin of the
American Physical Society, 50,
1257 (2005).
91. “An Ab Initio Study of the Use
of Ag2- for Catalytic Oxidation of CO,” (with P.
Dholabhai), Bulletin of the American Physical Society, 50, 1444 (2005).
92. “An Ab Initio Study of Silicon
and Germanium Nanotubes,” (with P. Pradhan), Bulletin of the American
Physical Society, 50, 1288
(2005).
93. “Fully Relativistic LCGTO-FF
Calculations of Quantum Size Effects in Plutonium Films,” (with J. C.
Boettger), paper presented at the Sanibel, 2005 Meeting.
94. “A
Fully-Relativistic Density Functional Study of the Role of 5f Electrons in
Chemical Bonding in Transuranium Elements,” Invited Oral Presentation at the Contractors’ Meeting of the Separations and Heavy
Element Chemistry Programs, Division of Chemical Sciences, Geosciences, and
Biosciences, United States Department of Energy, Rockville, Maryland (2005).
95. “Novel
Silicon-Carbon Nanostructures – An Ab Initio Study on the Stability of
Si60C20 Clusters,” (with A. Srinivasan and M. N. Huda),
Poster Session, Fall 2005 Meeting of the Materials Research Society,
96. “5f
Delocalization of Bulk FCC Americium and the (111) Surface: FP-LAPW Electronic
Structure Calculations,” (with D. Gao), Oral Presentation, Fall 2005 Meeting of
the Materials Research Society,
97. “A
First-Principles Study of the (111), (001), and (110) Surfaces of Delta-Pu,”
(with H. Gong), Oral Presentation, Fall 2005 Meeting of the Materials Research
Society,
98. “An Ab Initio Study of Atomic Oxygen Adsorption on the (100) Surface of
Gamma-Uranium,” (with P. Dholabhai), Poster Session, Fall 2005 Meeting of the
Materials Research Society,
99. “A
Density Functional Study of the Americium (001) Surface,” (with D. Gao), Bulletin
of the American Physical Society, 51,
480 (2006).
100. “A
Density Functional Study of Carbon Monoxide Adsorption on the (100) Surface of
γ – Uranium,” (with P. Dholabhai), Bulletin of the American Physical
Society, 51, 480 (2006).
101. “A
Density Functional Study of Atomic Oxygen and Carbon Adsorptions on the (100)
Surface of γ – Uranium,” (with P. Dholabhai), Bulletin of the American
Physical Society, 51, 480
(2006).
102. “Quantum
Size Effects in δ – Pu (111) and (110) Films,” (with H. R. Gong), Bulletin
of the American Physical Society, 51,
168 (2006).
103. “Novel
Silicon-Carbon Nanostructures: A DFT Study on the Stability of Si60C2n (n=3, 10, 12) Cluster,” (with A. Srinivasan and M. N. Huda), Bulletin of the
American Physical Society, 51,
116 (2006).
104. “Silicon-Carbon
Nanostructures to Nanotubes,” (with M. N. Huda and L. Kleinman), Bulletin of
the American Physical Society, 51,
928 (2006).
105. “The
Ground State and Localization of 5f Electrons in α – Pu,” (with H. R.
Gong), Poster Presentation, Pu Futures – The Science, July 9-13, 2006,
106. “A
First-Principles Electronic Structure Study of the High-Symmetry Surfaces of
FCC Americium,” (with D. Gao), Invited Talk,
Pu Futures – The Science, July 9-13, 2006,
107. “A
Density Functional Study of Carbon Monoxide Adsorption on the (100) Surface of
Gamma-Uranium,” (with P. Dholabhai), Poster Presentation, Pu Futures – The
Science, July 9-13, 2006,
108. “A
Comparative Ab Initio Electronic
Structure Study of FCC δ – Pu and Am II Surfaces,” Invited Poster Presentation, Third United States Department of
Energy –
109. “A
Hybrid Density Functional Study of Armchair SiC Nanotubes,” (with K. Alam),
Paper Presented at the Fall, 2006 Joint Meeting of the
110. “Relaxation
of Actinide Surfaces: An All Electron Study,” (with R. Atta-Fynn and P.
Dholabhai), Paper Presented at the Fall, 2006 Joint Meeting of the
111. “An Ab Initio Full Potential Fully
Relativistic Study of Atomic Carbon, Nitrogen, and Oxygen Chemisorption on the
(111) Surface of δ – Pu,” (with R. Atta-Fynn), Paper Presented at the
Fall, 2006 Joint Meeting of the Texas Section of the American Physical Society,
October 5-7, 2006, Arlington, Texas.
112. “A
FP-LAPW Study of Atomic Carbon, Nitrogen, and Oxygen Chemisorption on the (100)
Surface of δ – Pu,” (with R. Atta-Fynn), Paper Presented at the Fall, 2006
Joint Meeting of the
113. “A
Hybrid Density Functional Study of Si Nanotubes,” (with
114. “A Hybrid Density Functional Study of SiC Nanotubes,” (with K. Alam), paper presented at the March, 2007 Meeting
of the American Physical Society.
115. “A FP-LAPW Study of Atomic Chemisorption on the (111)
Surface of δ - Pu,” (with R. Atta-Fynn), paper presented at the
March, 2007 Meeting of the American Physical Society.
116. “A FP-LAPW Study of Atomic Chemisorption on the (100)
Surface of δ - Pu,” (with R. Atta-Fynn), paper presented at the
March, 2007 Meeting of the American Physical Society.
117. “An Ab Initio Full Potential Fully
Relativistic Study of the (0001) Surface of Double Hexagonal Close Packed Americium,” (with D. Gao), paper presented at the March, 2007 Meeting of the
American Physical Society.
118. “A Fully-Relativistic Density Functional Study of the Role of 5f Electrons in
Chemical Bonding in Transuranium Elements,” Invited Poster Presentation at the Contractors’ Meeting of the Separations and
Heavy Element Chemistry Programs, Division of Chemical Sciences, Geosciences,
and Biosciences, United States Department of Energy, Annapolis, Maryland
(2007).
119. “A Fully-Relativistic Density Functional Study of the Role of 5f Electrons in
Chemical Bonding in Transuranium Elements,” Invited
Speaker, Contractors’ Meeting of the
Condensed Phase and Interfacial Molecular Sciences Programs, Division of
Chemical Sciences, Geosciences, and Biosciences, United States Department of
Energy, Warrenton, Virginia (2007).
120. “A
Hybrid Density Functional Study of Zigzag SiC Nanotubes.” (with K. Alam), poster
presented at the March, 2008 Meeting of the American Physical Society, http://meetings.aps.org/Meeting/Mar08, p. 262.
121. “A Density Functional Study
of Atomic Hydrogen and Oxygen Chemisorptions on the (0001) Surface of Double Hexagonal Close Packed Americium,” (with
P. Dholabhai and R. Atta-Fynn), paper presented at the March, 2008
Meeting of the American Physical Society, http://meetings.aps.org/Meeting/Mar08, p. 435.
122. “Adsorption and Dissociation of Molecular Oxygen on
the (0001) Surface of Double Hexagonal Close Packed Americium,” (with P. Dholabhai and R.
Atta-Fynn), poster presented at the March, 2008 Meeting of the American
Physical Society, http://meetings.aps.org/Meeting/Mar08, p. 142.
.
123. “On
the Electronic Structures of Ge-Based Nanotubes,” (with S. Rathi), poster
presented at the March, 2008 Meeting of the American Physical Society, http://meetings.aps.org/Meeting/Mar08, p. 136.
124. “Atomic
Adsorptions on the (020) Surface of α – Pu: A Density Functional Study,” (with
R. Atta-Fynn), poster presented at the March, 2008 Meeting of the American
Physical Society, http://meetings.aps.org/Meeting/Mar08, p. 144.
125. “Relaxation of the
(111) Surface of δ –Pu and Effects on Atomic Adsorption: An Ab Initio Study,” (with R. Atta-Fynn), paper
presented at the March, 2008 Meeting of the American Physical Society, http://meetings.aps.org/Meeting/Mar08, p. 196.
126. “On
the Electronic and Geometric Structures of Armchair GeC Nanotubes: A Hybrid
Density Functional Study,” (with
127. “An Ab Initio Study of the Interaction of
Transition Metal Atoms with Single-Wall Armchair SiC Nanotubes,” (with K.
Alam), paper presented at the March, 2008 Meeting of the American Physical
Society, http://meetings.aps.org/Meeting/Mar08, p. 514.
128. “Evolution
of SiC Nano-Cluster from Carbon Fullerene: A Density Functional Theory Study.”
(with M. N. Huda), poster presented at the March, 2008 Meeting of the American Physical
Society, http://meetings.aps.org/Meeting/Mar08.
129. “A
Hybrid Density Functional Study of Pure Ge and GeC Nanotubes: Zigzag
Configuration,” (with S. Rathi), poster presented at the March, 2009 Meeting of
the American Physical Society, http://meetings.aps.org/Meeting/MAR09, p144.
130. “Adsorption
and Dissociation of Water on the (0001) Surface of DHCP Americium,” (with P.
Dholabhai), poster presented at the March, 2009 Meeting of the American Physical Society, http://meetings.aps.org/Meeting/MAR09, p. 277.
131. “Hydrogen
Adsorption on the (020) Surface of alpha-Pu : A Computational Study,” (with M.
Islam), poster presented at the March,
2009 Meeting of the American Physical Society, http://meetings.aps.org/Meeting/MAR09, p 277
132. “A
First Principles Study of the Adsorption and Dissociation of CO2 on the
delta-Pu (111) Surface,” (with R. Atta-Fynn), poster presented at the March, 2009 Meeting of the American Physical
Society, http://meetings.aps.org/Meeting/MAR09, p 278.
133. “A
Hybrid Density Functional Study of delta-Pu,” (with R. Atta-Fynn), paper
presented at the March, 2009 Meeting of the American Physical Society, http://meetings.aps.org/Meeting/MAR09, p 313
134. “An
LDA+U Study of the Photoemission Spectra of the Ground State Phases of
Americium and Curium, “(with M. Islam), paper presented at the March, 2009 Meeting of the American Physical
Society, http://meetings.aps.org/Meeting/MAR09, p 278.
135. “Does
Water Adsorb Molecularly or Dissociatively on a Plutonium Surface,” (with R.
Atta-Fynn), paper presented at the March, 2009 Meeting of the American Physical Society, http://meetings.aps.org/Meeting/MAR09, p 364.
136. “On
the Interplay between Spin Polarization, Orbital Polarization, and Spin-Orbit
Coupling in Actinides from Pa to Cm,” (with M. Islam), poster presented at
the March, 2009 Meeting of the American
Physical Society, http://meetings.aps.org/Meeting/MAR09, p 399.
137. “Adsorption
and Dissociation of Molecular Hydrogen on the (0001) Surface of DHCP
Americium,” (with P. Dholabhai), paper presented at the March, 2009 Meeting of the American Physical
Society, http://meetings.aps.org/Meeting/MAR09, p 417.
138. “Can
Silicon Carbide Nanotubes be Effective Medium for Hydrogen Storage,” (with S.
Mukherjee), paper presented at the March, 2009 Meeting of the American Physical Society, http://meetings.aps.org/Meeting/MAR09, p 505.
139. “A Fully-Relativistic
Density Functional Study of the Role of 5f Electrons in Chemical Bonding in
Transuranium Elements,” Invited Oral Presentation
at the Contractors’ Meeting of the Separations and Heavy Element Chemistry
Programs, Division of Chemical Sciences, Geosciences, and Biosciences, United
States Department of Energy, Warrenton, Virginia (2009).
140. “Electronic,
Structural, and Thermodynamic Properties of Mixed Actinide Dioxides (U, Pu, Am)
O2 from Hybrid Density Functional Theory,” (with L. Ma), poster
presented at the March, 2010 Meeting of the American Physical Society, http://meetings.aps.org/Meeting/MAR10, Bulletin of the American Physical
Society, 55, p 161.
141. “A
Hybrid DFT Description of the Ground State Properties of Americium I,” (with R.
Atta-Fynn), poster presented at the March, 2010 Meeting of the American
Physical Society, http://meetings.aps.org/Meeting/MAR10, Bulletin of the American Physical
Society, 55, p 161.
142. “A
Hybrid Density Functional Study of Double-Walled Armchair SiC Nanotubes,” (with
K. Adhikari), paper presented at the March, 2010 Meeting of the American
Physical Society, http://meetings.aps.org/Meeting/MAR10, Bulletin of the American Physical
Society, 55, p 350.
143. “Electronic,
Structural, and Thermodynamic Properties of Actinide Dioxides, “(with L. Ma and
R. Atta-Fynn), paper presented at the March, 2010 Meeting of the American
Physical Society, http://meetings.aps.org/Meeting/MAR10, Bulletin of the American Physical
Society, 55, p 443
144. “Quantum
Size Effects in the Properties of Non-Magnetic Americium-I (0001) Surface: A
Hybrid DFT Study, “ (with R. Atta-Fynn), paper presented at the March, 2010
Meeting of the American Physical Society, http://meetings.aps.org/Meeting/MAR10, Bulletin of the American Physical
Society, 55, p 580.
145. “Ab Initio Studies
of Atomic and Molecular Adsorptions on Plutonium Surfaces,” Plenary Speaker, Pu
Futures 2010 Conference, Keystone, Colorado, 20-23 September, 2010. Abstract
published in p. 212-213, American Nuclear Society, ISBN 978-0-89448-082-9.
146. “Magnetic
and Thermodynamic Properties of Americium II: An Ab Initio Study,” (with J. Wang and Li Ma), poster presented at the
March, 2011 Meeting of the American Physical Society, www.aps.org//meetings/march,
Bulletin of the American Physical Society, 56, p. 163.
147. “An Ab Initio Study of Rare Gases in
Uranium Dioxide,” (with Li Ma), poster presented at the March, 2011 Meeting of
the American Physical Society, www.aps.org//meetings/march, Bulletin of the
American Physical Society, 56, p.
169
148. “An Ab Initio Study of Bulk γ – U
and the (100) Surface,” (with D. Morrison), paper presented at the March, 2011
Meeting of the American Physical Society, www.aps.org//meetings/march, Bulletin
of the American Physical Society, 56, p.
251.
149. “A
Hybrid Density Functional Study of Capped Silicon Carbide Nanotubes,” (with K.
Adhikari), paper presented at the March, 2011 Meeting of the American Physical
Society, www.aps.org//meetings/march, Bulletin of the American Physical
Society, 56, p. 269.
150. “Adsorption
and Dissociation of Molecular Oxygen on α – Pu (020) Surface: A Density
Functional Study,” (with J. Wang), paper presented at the March, 2011 Meeting of
the American Physical Society, www.aps.org//meetings/march, Bulletin of the
American Physical Society, 56, p.
381.
151. “A
First-Principles Study of SiGe Nanotubes,” (with P. Wanaguru), poster presented
at the March, 2011 Meeting of the American Physical Society,
www.aps.org//meetings/march, Bulletin of the American Physical Society, 56, p. 419.
152, “An Ab Initio Study of SiC Double-Walled
Nanotubes of Types 2 and 3,” (with K. Adhikari), poster presented at the March,
2011 Meeting of the American Physical Society, www.aps.org//meetings/march,
Bulletin of the American Physical Society, 56, p. 420.
153. “An Ab Initio Study of Atomic Hydrogen
and Oxygen Adsorptions on Armchair Si Nanotubes,” (with H. Chen), poster
presented at the March, 2011 Meeting of the American Physical Society,
www.aps.org//meetings/march, Bulletin of the American Physical Society, 56, p. 420.
154. “An Ab Initio Study of α – Pu,”
(with S. Hernandez), paper presented at the March, 2011 Meeting of the American
Physical Society, www.aps.org//meetings/march, Bulletin of the American
Physical Society, 56, p 532.
155.“An Ab
Initio Study of PuO2+0.25,UO2+0.25, U0.5Pu0.5O2+0.25,”
(with Li Ma), paper presented at the March, 2011 Meeting of the American
Physical Society, www.aps.org//meetings/march, Bulletin of the American
Physical Society, 56, p 533.
155.
“Ab
Initio Studies of SimGen (m+n<5) Nanoclusters,”
(with S. Duesman), paper presented at the March, 2011 Meeting of the American
Physical Society, www.aps.org//meetings/march, Bulletin of the American
Physical Society, 56, p 573.
156.
“A Nanocluster Based Study of Silicon
Carbide Nanocones,” (with K. Adhikari), paper presented at the March, 2012
Meeting of the American Physical Society, www.aps.org//meetings/march, Bulletin
of the American Physical Society, 57, p
459.
157.
“Anomalous Dependence of Band Gaps of
Binary Nanotubes on Diameters,” (with K. Adhikari and M. N. Huda). poster
presented at the March, 2012 Meeting of the American Physical Society,
www.aps.org//meetings/march, Bulletin of the American Physical Society, 57, p 503.
158.
“Molecular Hydrogen and Oxygen
Interactions with Si Nanotubes,” (with H. Chen), paper presented at the March,
2012 Meeting of the American Physical Society, www.aps.org//meetings/march,
Bulletin of the American Physical Society, 57, p 658.
159.
“Structural Properties and Stability
of Double-Walled Armchair Silicon Nanotubes,” (with H. Chen), poster presented
at the March, 2012 Meeting of the American Physical Society,
www.aps.org//meetings/march, Bulletin of the American Physical Society, 57, p 573.
160.
“A First Principles Study of Water
Adsorption on alpha – Pu (020) Surface,” (with J. Wang), paper presented at the
March, 2012 Meeting of the American Physical Society,
www.aps.org//meetings/march, Bulletin of the American Physical Society, 57, p 146.
161.
“First Principles Study of Adsorption
and Dissociation of CO2 on alpha-Pu (020) Surface, (with J. Wang), poster
presented at the March, 2012 Meeting of the American Physical Society,
www.aps.org//meetings/march, Bulletin of the American Physical Society, 57, p 512.
162.
“Four Types of Single-Walled SiGe
Nanotubes: Existence and Stability,” (with P. Wanaguru), poster presented at
the March, 2012 Meeting of the American Physical Society,
www.aps.org//meetings/march, Bulletin of the American Physical Society, 57, p 513.
163.
“A DFT Study of Atomic Hydrogen and
Oxygen Chemisorption on gamma-U Surface,” (with D. Morrison), paper presented
at the March, 2012 Meeting of the American Physical Society,
www.aps.org//meetings/march, Bulletin of the American Physical Society, 57, p 638.
164.
“Performance of Hybrid Density
Functional Theory for Alpha- versus Delta-Pu, “ (with S. Hernandez), poster
presented at the March, 2012 Meeting of the American Physical Society,
www.aps.org//meetings/march, Bulletin of the American Physical Society, 57, p 518.
Seminars
and Invited Presentations:
Condensed
Phase and Interfacial Molecular Sciences Meeting, Department of Energy
Department
of Energy Laboratory, Idaho Falls
Indian
Association for the Cultivation of Science,
Mathematics
Department,
Naval
Research Laboratory,
Physics
Department,
Saha
Institute of Nuclear Physics,
Technical
Books
Authored
“Probing 5f Electrons: A Relativistic DFT
Study of Americium Surfaces,” (with P. Dholabhai), Lambert Academic
Publishing, Germany, 2009.
Books
Edited
“Nanoclusters and Nanostructured Surfaces,” (Ed. Asok K. Ray, American Scientific
Publishers, 2010).
Editorial Service
Associate
Editor, Journal of Nanoscience and
Nanotechnology, American Scientific Publishers.
Associate
Editor, Journal of Computational and
Theoretical Nanoscience, American Scientific Publishers.
Guest
Editor. Silicon Carbide Nanostructures :
Theory and Computation, Journal of Computational and Theoretical Nanoscience, American
Scientific Publishers.
Member of
the Editorial Board, Transport Theory and
Statistical Physics,
Member of
the Editorial Advisory Board, Recent
Patents on Materials Science, Bentham Science Publishers.
Member of
the Editorial Board, Journal of Nano
Energy and Power Research, American Scientific Publishers.
Canadian
Journal of Physics
Chemical Physics Letters
Computational and Theoretical Chemistry
Department of Defense Review Panel
Department of Energy
European
Physical Journal B
Heteroatom
Chemistry
IEEE –
Transactions on Electron Devices
International
Journal of Quantum Chemistry
Journal of Alloys and Compounds
Journal of
Applied Physics
Journal of Nanoscience and Nanotechnology
Journal of Computational Chemistry
Journal of Computational and Theoretical Nanoscience
Journal of Molecular Structure: Theochem
Journal of Nuclear Materials
Journal of
Photochemistry and Photobiology
Journal of
Physics A
Journal of
Physics B
Journal of
Physical Chemistry
Journal of
Physics: Condensed Matter
Journal of
Physics and Chemistry of Solids
Journal of
the Electrochemical Society
National
Science Foundation
National
Science Foundation Review Panel
Optics
Communications
Petroleum Research Foundation
Physica B
Physica E
Physical Review B
Physical Review Letters
Physics Letters A
Proceedings
of the International Symposium on the Physics and Chemistry of Small Clusters,
Proceedings
of the Materials Research Society
Solid State
Sciences
Structural
Chemistry
Surface
Science
Session
Chair, Non-Metallic Clusters, March 1992 Meeting of the American Physical
Society
Session
Chair, Fall 2006 Joint Meeting of the
Theoretical
Chemistry Accounts
Transport
Theory and Statistical Physics
United States
Department of Energy, Innovative and Novel Computational Impact on Theory and
Experiment (INCITE) Scientific Review Panel, 2007.
Grants and Related Activities
“Safety Analysis for Pipeline Transmission of Hydrogen,”
Shell
Faculty
“Total
Energy of Solids and the Generator Coordinate Method”,
“Properties
of Three-Dimensional Energetic Solids and Molecular
“Computation
of Electron and Photon Transport in Layered Media by Invariant Imbedding,”
(with P. Nelson), Air Force Office of Scientific Research, $36,000.00 (
1983-84).
“Theoretical
Studies of Solids Under Extreme Conditions,” (with J. L. Fry, P. C. Pattnaik
and G. L. Fletcher), Air Force Office of Scientific Research, $247,000.00
(1983-85).
“Transport
Properties of (Bi,Sb)2 (Te,Se)3,” (with J. L. Fry and G.
L. Fletcher), Marlow Industries, $30,000.00 (1984).
Organized
Research Fund, The
Summer
Faculty Grant, Organized Research Fund, The
Research
Travel Grant, The
Cray
Research Corporation Colloquium Grant (with A. H. Weiss), $2,000.00 (1986-87).
“Analysis
of Eruption Clouds Detected by Satellites,” (with S. Self), National Science
Foundation, $78,000.00 (1987-88).
“Molecules
to Clusters to Solids – An Ab Initio Study,” The Welch Foundation, $247,000.00 (1987-96).
Research
Travel Grant, The
Research
Travel Fellowship,
Research
Travel Grant, The
Research
Initiation Grant for 20 CPU hours, The John von Neumann National Supercomputer
Center (1988).
“An
Analysis of Cluster Physics,” Research Support Grant, 500 CPU Hours on an IBM
3090 and $5,000.00 Travel Expenses, IBM
Cray
Research Corporation Colloquium Grant (with A. H. Weiss), $5,000.00 (1987-89).
“Computational
Techniques for Microscopic Models of Transport in Semiconductors”, Cray
Research, $66,000.00 (1989-90).
Research
Travel Grant, The
“A New
Approach to Transport Theoretic Analysis of Radiation Damage in Microelectronic
Structures,” (with P. Nelson),
Guest
Professorship, The Technical
Visiting
Research Fellowship,
“A
Computational Database for Scattering Cross-Sections in Semiconductors,” 325
CPU Hours on a Cray YMP 8/64, Cray Research (1992).
“A Parallel
Transport Algorithm for the Cray YMP,” 75 CPU hours on a Cray YMP 8/64, Cray
Research (1992).
“Molecules
to Clusters to Solids- An Ab Initio Study,” National Science
Foundation,
“A
Theoretical Study of Alkali Atom Interactions with Silicon Surfaces,” Cray
Research, $7,500.00 Direct Funds and $30,000.00 in Computer Time (1995).
“A Density
Functional Study of Alkali Interactions with the GaAs (110) Surface,” 300 CPU
Hours on a Cray C90, National Science Foundation
“Parallel
Electron Transport Softwares on a Cray T3D, 10,000 Units on a Cray T3D,
National Science Foundation
“Acquisition
of Quantum: A High Performance SGI Workstation,” (with J. L. Fry and I. A.
Howard), $50,000.00, Office of Computing and Information Technology, The
“An Ab Initio Study of Chemisorption on Metal and Semiconductor Surfaces,” 5000 units on a
SGI Power Challenge and 1000 units on a HP Convex Exemplar, National Center for
Supercomputing Applications, Urbana, Illinois (1996).
“Acquisition
of Personal Computers,” $30,000.00, Office of Computing and Information
Technology,
“Numerical
Discretization Schemes for the Fokker-Planck Equation,”
Visiting
Research Fellowships,
“Modeling
of
“A Density
Functional Study of the Surface Electronic Behavior of Actinide Metals,” $680,000.00
(2001-2012), Welch Foundation, Houston, Texas.
“A Fully
Relativistic Density Functional Study of the Role of 5f Electrons in Chemical
Bonding in Transuranium Elements,” $694,000.00 (2003-2010), United States
Department of Energy.
Sub-contracts
pending with Los Alamos National Laboratory and Air Force Research Laboratory.
Proposals Written (Not Funded)
“Theoretical
Studies of Energetic Materials,” (with D.
“Novel
Theoretical Approaches to the Studies of Conducting Polymers.” (with D.
“Studies of
Conducting Polymers”.
“Modeling
of Ultra Small Semiconductor Devices,” (with P. Nelson, C. W. Myles and H. D.
Victory).
“Physics of
Sub-Micron Semiconductor Devices and Hot Electron Transport,” (with C. W.
Myles).
“Ab Initio Studies of Metal Clusters”.
“Integration
of Code Systems AMBER, CHARM and GAMESS”.
“Positron
Studies of Defects in Compound Semiconductors,” (with R. N. West and J. H.
Kaiser).
“A New
Approach to the Study of Chemisorption on Metal Surfaces”.
“A
Computational Database for Scattering Cross-Sections in Semiconductors”.
“A Parallel
Transport Algorithm for the Cray YMP”.
“Design of
New Materials from Studies of Interactions of Heteroatoms with Conventional and
Novel Semiconductors,” (with
“Parallel
Programming in Electron Transport: Experiments in SIMD and MIMD Architectures”.
“Damage
Prevention, Detection, and Growth Retardation in Smart Laminated Composites,”
(with S. P. Joshi and W. S. Chan).
“Impurities
in Borides and Small Boron Clusters,” (with
“An Ab Initio Study of Induced Metallization at Semiconductor Surfaces”.
“Serial and
Parallel Programming for Electron Transport in Multi-Dimensions”.
“An Ab Initio Study of Atomic and Molecular Chemisorption on Aluminum Surfaces”.
“Transition
Metal Clusters: A Parallel
“Acquisition
of Advanced Computer Systems for Visualization of Complex Physical Phenomena,”
(with T. Black, R. Magnusson, T. Maldonado and Q. Zhang).
“An Ab Initio Study of Metal Oxides and Molecular Adsorption”
“A Novel
Approach to Electron and Photon Transport in Biological Tissues,” (with R.
Glickman, R. Horomoto and D. Sardar).
“First-Principles
Investigations on the Deposition and Growth of Novel Dielectric Thin-Film
Materials,” (with Q. Zhang).
“Novel
Parallel Algorithms for Nuclear Well Logging: The PANTHER Consortium,” (with P.
Nelson and
“Acquisition
of Advanced Computing Facilities for Investigations of Complex Condensed Phase
Systems,” (with
“Novel
Techniques for the Simulation of Particle Transport on Modern Parallel
Computational Platforms,” (with P. Nelson, S. Oliviera and
“Development
of Parallel Algorithms for Three-Dimensional Transport Codes,” (with S.
Oliviera and
“Coupled
Electron-Photon Transport in Multi-Dimensions: A Parallel Discrete Ordinates
Study”.
“A Novel
Cluster Study of Oxide Surfaces and Molecular Adsorption”.
“Novel CBN-
and
“Boron
Diffusion in Silicon-Based Novel Dielectric Materials,” (with Q. Zhang).
“First-Principles
Investigation of Novel Dielectric Materials,” (with Q. Zhang).
“Towards A
Systematic Understanding of the Electronic Structures of the Actinide Molecular
Complexes”
“Development
of Tools for Nanoparticle Based Technologies”
“Quasi-Continuum
Modeling Limits for Nanoscale Systems”
“Mechanisms of Nanoscale Breakdowns in the
Vicinity of a Macroscopically Defined Interface Crack,” (with S. P. Joshi)
“Structure
Property Relations in Nanostructured Alumina-Titania Composites,” (with S. P.
Joshi)
“
“A Novel
Algorithm for Direct 4-Component Relativistic Self-Consistent-Field (SCF)
Method : Applications to Condensed Matter”
“Acquisitions
of Advanced Computing Facilities for Investigations of Complex Condensed Phase
Systems”
“Simulations
in Electronic Structures for Silicon-Carbide sp2-sp3 Hybridized Nanosystems”
“A Novel
Class of Carbon Embedded Silicon Nanostructures”
“Integrative Graduate Education and
Research in Super- and Parallel- Computing in Particles and Fluids,” (with Q.
Zhang, Y. Su, C. Liu, H. Shan, J. Zhu, and J. Horwitz).
“Beyond
Carbon Nanotubes: A Hybrid Density Functional Electronic Structure Study,” (with L. Burggraf)
“Towards
the Next Generation of Scintillators: An Ab
Initio Study”
“An Ab Initio Full Potential Fully
Relativistic Electronic Structure Study of Actinide Nitrides as Nuclear Fuels”
“Beyond
Standard Density Functional Theory: Hybrid Density Functional Theory and LDA+U
Methods for Applications to Actinides and Actinide Compounds”
“Towards
a Complete understanding of the Thermodynamic Properties of UO2, PuO2, and MOX
Advanced Actinide Fuels based on Ab
Initio Quantum Mechanical Studies”
Post-Doctoral Fellows Directed
Dr. E.
Archibong
Dr. R.
Atta-Fynn
Dr. A.
Bakshai
Dr. R. P.
Datta
Dr. S. N.
Ekpenuma
Dr. D. Gao
Dr. H. R.
Gong
Dr. A. S.
Hira
Dr. S. R.
Kafle
Dr. D. C.
Khan
Dr. Li Ma
Dr. M.
Mahapatra
Dr. J. Wang
Dr. X. Wu
Graduate Students Directed Thesis/Dissertation Titles
Mr. T. Cathey (M. S. 1987) “Numerical
Evaluation of Feynman Propagators in Imaginary Time”
Mr. A. S. Hira (M. S. 1987) “Cluster Modeling of
Hydrogen Interaction with Lithium Surfaces”
Ms. L. Glaze (M. S. 1988) “A Diffusion Model Applied to Remote Sensing Studies of Volcanic
Eruption Plumes”
(Co-Advisor: Dr. S.
Self, Department of
Geology, The University
of
Ms. S.
Ms. S. Altekar (M. S. 1989) “An Ab Initio Study of Potassium and Mixed
Potassium/Magnesium Clusters”
Mr. M. Islam (D. Sc. 1989) “An Ab Initio Study of Carbon and Germanium Clusters”
Mr. A. S. Hira (Ph. D. 1990) “Many
Body Perturbation Theory Applied to Hydrogen Interaction with Lithium Surfaces”
Ms. J. Tripathi (M. S. 1990) “A Class of Quark Confinement Potentials”
Ms. K. Kanal (M. S. 1991) “On the Existence and Stability of Potassium Clusters”
Mr. T. Kellogg (M. S. 1993) “One Dimensional Electron Transport:
Application to Electron
Backscattering”
Mr. P. Lin (M. S. 1993) “Stabilities of Adsorption Sites and Charge Transfers at the
Li/Si (100) and Na/Si (100) Surfaces”
Mr. R. P. Datta (Ph. D. 1993) “Coupled
Electron Photon Transport: A Multi-Dimensional Discrete Ordinates Study”
Mr. K. M. Song (Ph. D. 1994) “An Ab Initio Study of Alkali Metal Adsorption on Gallium Arsenide
(110) Surface”
Ms. S. D. Altekar (Ph. D. 1995) “Parallel
Programming in Electron Transport: A Cray YMP Study”
Ms. M. Panda (M. S. 1997) “Interactions
of Alkali Atom with GaAs (110) Surface: A Density Functional Approach”
Mr. R. Schailey (Ph. D. 1999) “An Ab Initio Cluster Study of Chemisorption of Atomic Cesium and
Hydrogen on Reconstructed Surfaces of Gallium Rich Gallium Arsenide (100)”
Ms. X. Wu (Ph. D. 2001) “Density Functional Theory Applied to d- and f- Electron
Systems”
Mr. N. E. Frick (M. S. 2002) “An Ab Initio Study of Alkali-C60 Complexes”
Mr. M. N. Huda (M.S. 2002) “A Perturbation-Theoretic and Coupled-Cluster Study of Silver Nanostructures”
Mr. M. L. Mayo (M. S. 2003) “A Many Body Perturbation Theoretic Study of Atomic Oxygen and
Aluminum Chemisorption on GaAs (100) (2x1) and b (4x2) Surfaces”
Mr. M. N. Huda (Ph. D. 2004) “A Relativistic Density Functional Study of
the Role of 5f Electrons in Atomic and Molecular Adsorptions on Actinide
Surfaces”
Ms. P. Pradhan (M.
S. 2005) “Nanoclusters to Nanotubes: An Ab Initio Study”
Ms. L. G. Sridevi (M. S. 2005) “On
a Class of ABCS”
Mr. P. Dholabhai (M. S. 2005) “On
the Behavior of 5f Electrons”
Mr. A. Srinivasan (M. S. 2005) “On
the Existence and Stability of Carbon-
Based Silicon Fullerenes: A Density
Functional Theoretic Study”
Mr. K. M. Alam (M. S. 2008) “Silicon Carbide Nanotubes: Promises Beyond
Carbon Nanotubes”
Mr. S. Rathi (M. S. 2008) “Germanium Based Nanotubes: Fact or Fiction?”
Mr. P. Dholabhai (Ph. D. 2008) “Probing the 5f Electrons: A Relativistic
DFT Study of Americium Surfaces”
Mr. S. Mukherjee (M. S. 2008) “Can
Silicon Carbide Nanotubes Be Effective Medium for Hydrogen Storage?”
Ms. S. Duesman (M. S. 2011) “On the Electronic and Geometric
Structure Properties of Silicon Germanium Nanocluster: A Hybrid Density
Functional Theoretic Study”
Current
Undergraduate Students
Ms. D. Baker
Ms. W. Hall
Ms. M. Lee
Current
Graduate Students:
Mr. K. Adhikari
Mr. H. Chen
Ms. S. Hernandez
Ms. D. Morrison
Mr. P. Wannaguru
Current
Post-Doctoral Fellows
Dr. J. Wang
Graduate
Thesis/Dissertation Committees:
J.
Alleto (M. S.)
O.
Aniltruk (Ph. D.)
S.
Ayyalasomayajula (M. S.)
H.
Che (M. S.)
C.
Ethridge (D. Sc.)
N.
Guler (M. S.)
N.
Hozhabri (D. Sc.)
C.
Hyer (Ph. D.)
C.
Jiang (M. S.)
M.
Jibaly (D. Sc.)
K.
Lee (M. S.; D. Sc.)
E.
Livesay (Ph. D.)
R.
Mittal (M. S.; Ph. D.)
M.
Morse (M.S.)
S.
Mukherjee (Ph. D.)
K.
O’Brien (Ph. D.)
R.
Ramsey (Ph. D.)
J.
Rejczek (Ph. D.)
R.
Sharma (M. S.)
S.
Shin (M. S.)
M.
Sosbee (Ph. D.)
H.
Tu (M. S.)
X.
Wang (M. S.)
D.
Wu (M. S.; Ph. D)
Y.
Xia (M. S.)
A.
Zhao(Ph. D.)
Undergraduate Students Directed:
M.
Averitte
K.
Balasubramanium
D.
Baker
M.
Eberwine
C.
Erhorn
A.
Flores
E.
Gonzales
C.
Harenza
A.
Hendrix
K.
Honza
E.
James
N.
Kohli
R.
Minyard
A.
Naqvi
L.
Page
P.
Pappas
A.
Passi
R.
Pathak
D.
Price
J.
Richards
D.
Wagner
K.
Wright
Courses
Taught:
Mathematics
137,138 Mathematical Analysis
for Business Majors 3
Physics
141, 142 General
Physics I and II 7
Physics
2050 General
Physics I 4
Physics
2052 General
Physics II 2
Physics
2053 Applied
Physics II 1
Physics
204 Physics for
Engineers I 2
Physics
209 General
Physics III 2
Physics
1441 General College
Physics I 20
Physics
1442 General
College Physics II 2
Physics
1445 Introductory
Astronomy I 1
Physics
3313 Modern Physics 4
Physics
4117 Individual
Learning by Seminar 1
Physics
4181 Special
Problems 6
Physics
4281 Special
Problems 5
Physics
4326 Introduction
to 1
Quantum Mechanics
Physics
5190 Physics
Colloquium 4
Physics
5307 Quantum
Mechanics I 11
Physics
5308 Quantum
Mechanics II 7
Physics
5310 Statistical
Mechanics 1
Physics
5311 Mathematical
Methods 7
in Physics I
Physics
5312 Mathematical
Methods 5
in Physics II
Physics
5316
Physics 5319 Mathematical
Methods 6
in Physics III
Physics 5393 Readings in Physics 4
Physics 5394 Research 32
Physics
5694 Research 22
Physics
5698 Thesis 20
Physics
6999 Dissertation 9
Physics
6302 Methods of
Applied Physics II: 1
Computers in Physics
Of
Chemistry Density
Functional Theory 1
Honors and Organizations:
Government of
Who’s Who in Frontiers of Science and
Technology (1990).
Member of the American Physical Society
(1978 – cont.).
Member of American Nuclear Society
(1984-87).
Member of the Materials Research Society
(2005-cont.)
Member of Sigma Pi Sigma (1973-77).
Member of the Society for Industrial
Applications of Mathematics (1977-1979).
Consultant, RELTEC Corporation,
Who’s Who in America, 2005-2012.
Arlington, 2004 -2010.
Who’s Who in Science and Engineering, 2006-2011
Nominated for Distinguished Long-Term
Research Award, University of Texas
at Arlington, 2005, 2006, 2007.
Distinguished Record of Research or
Creativity Award, University of Texas at
Arlington, 2011.
Who’s Who in the World, 2007.
Phi Kappa Phi “Recognized Professor”, 2011
Committees,
Physics Department, The
Member of Undergraduate Studies Committee
(1978-79).
Member of the Committee on Text of Modern
Physics (1984-85).
Member of the Committee on Industrial
Relations (1985-86).
Chair or Co-Chair of the Committee on
Computer Use (1984-2002).
Member of the Committee on Faculty Search
(1984-96, 2000- 2006, 2008-
2009).
Member of the Committee on Undergraduate
Curriculum (1985-87; 1989-90).
Member of the Graduate Studies Committee
(1985-cont.).
Co-Chair of the Colloquium Committee
(1986-89, 2000-01).
Co-Chair of the Graduate Recruitment
Committee (1987-92).
Member of the Teaching Committee
(1988-91).
Chair of the Graduate Studies Committee
(1991-98).
Member of the Library Committee (1985-96,
1999-cont.).
Member of the Research Committee (1985-96,
1999-2004).
Chair of the Research Committee (2004-2006).
Chair of the Graduate Admissions Committee
(1988-98, 1999-2004, 2008-2010).
Member of the Graduate Admissions Committee
(2004-cont.).
Doctoral Graduate Advisor (1988-92, 2001-
2003).
Graduate Advisor (2008-2012)
Member of the Tenure and Promotion Committee
(1988-96; 2000-02; 2003-
2010).
Chair of the Tenure and Promotion
Committee (1996-97; 2000-01).
Chair, Graduate Studies Subcommittee
(1991-95).
Member of the Awards Committee (1999-2001,
2008-cont.).
Member of the
Member of the Accommodation Committee
(1997-2002).
Chairman’s Committee (1997-1998;
1999-2001; 2004-cont.).
M. S. Graduate Advisor (1999-2001).
Chair, Theory Search Committee (2004).
Member of Strategic Planning Committee
(2003-cont.).
Member of the Astronomy Instructor Search
Committee (2004-2005).
Member of the Task Force on Computer
Security (2005-2006).
Chair of the Associate Chair Review
Committee (2004-2005).
Chair of the Chair Review Committee
(2008-2009).
Chair of the Committee for the Acquisition
of a Beowulf Parallel Cluster (2005).
Member of the Computer Cluster Committee
(2006-2008)
Member of the Periodic Review of Tenure
Committee (2006-2008)
Member of the Periodic Review of
Tenure Appeals Committee (2000-cont.)
Member of the Science Hall Renovation/Reprogramming
(2005-2009)
Member of the Tenure and Promotion
Guidelines Committee (2006-2009).
University
Committees:
Associate Member of the Graduate Faculty
(1984-88).
Member of the Graduate Faculty
(1988-cont.).
Member of the Undergraduate Curriculum
Committee,
(1989-90).
Member of the Center for High-Performance
Committee User Advisory
Committee, The
Member of the Ad Hoc Supercomputing Facilities
Committee (1988-94; 1996-
cont.).
Member of the Registration, Scheduling
and Calendar Committee (1998-2000).
Member of the
2002; 2004-2006, 2009-2010).
Member of
Member of the University Graduate Assistants’
Task Force (2005-cont.).
Faculty Mentoring Program (2004-2005).
Chair, High Performance
Computing Users Group (2008 – cont.).
UTA Representative to the
Group (2008 – cont.)
Co-Chair of the Research
Advisory Committee, 2011.
UTA Representative to the
Faculty Outreach Working Group, University of
Texas Research
Cyberinfrastructure Project (2011-cont.)