Shiv N Khanna's Publications

Highly efficient (Cs₈V) superatom-based spin-polarizer.

Haiying He, Ravindra Pandey, J. U. Reveles, S.N. Khanna, and S.P. Karna. App. Phys. Lett. 95 192104 (2009).

Magnetism in assembled and supported silicon endohedral cages: First-principles electronic structure calculations.

R. Robles, and S.N. Khanna. Phys. Rev. B 80 115414 (2009).

Electron Delocalization in a Non-Cyclic All-Metal III-V Cluster.

U.U. Gupta, J.U. Reveles, J.J. Melko, S.N. Khanna, and A.W. Castleman Jr..

Chem. Phys. Lett. ASAP (2009).

Structural Evolution of Triniobium Carbide Clusters: Evidence of Large C_n Chains (n = 3−4) in Nb₃C_n⁻ (n = 5−10) Clusters.

P.A. Clayborne, C.E. Jones, U. Gupta, J.J. Melko, S.N. Khanna, and A.W. Castleman Jr. J Phys. Chem. A ASAP (2009).

Designer Magnetic Superatoms.

J.U. Reveles, P.A. Clayborne, A.C. Reber, S.N. Khanna, K. Pradhan, P. Sen, M.R. Pederson. Nature Chemistry 1 310 (2009).

Stable T₂Si_n (T=Fe,Co,Ni,1<=n<=8) cluster motifs.

R. Robles and S.N. Khanna. J. Chem Phys. 130 164313 (2009).

Helical and linear [K(As₁₁)]^2- chains: Role of solvent on the conformation of chains formed by Zintl anions.

A.C. Reber, A. Ugrinov, A. Sen, M. Qian, and S.N. Khanna. Chem Phys. Lett. 473 305 (2009).

Cluster-Assembled Materials.

S.A. Claridge, A. W. Castleman, Jr., S.N. Khanna, C.B. Murray, A. Sen, and P.S. Weiss. ACS Nano, 3, 244 (2009)

Photoelectron imaging and theoretical investigation of bimetallic Bi_1–2Ga_0-2^- and Pb_1-4^- cluster anions.

M. Sohby, J.U. Reveles, U. Gupta, S.N. Khanna, and A.W. Castleman Jr. . J. Chem. Phys., 130 054304 (2009).

Complementary Active Sites Cause Size-Selective Reactivity of Aluminum Cluster Anions with Water .

P.J. Roach, W.H. Woodward, A.W. Castleman Jr., A.C. Reber, and S.N. Khanna. Science, 323 492 (2009).

Clusters, Superatoms, and Building Blocks of New Materials.

A.W. Castleman Jr., and S.N. Khanna. J. Phys Chem. C, 113 2664 (2009).

Production of Equal Sized Atomic Clusters by a Hot Wire.

C. Peineke, M Attoui, R. Robles, A.C. Reber, S.N. Khanna, and A. Schmidt-Ott. J. Aerosol Science, 40 423 (2009) (2009).

Electronic Structure of Bi₃Ga_y^- Semiconductor Clusters and the Special Stability of Bi₃Ga₂^- - A Gas Phase Zintl Analogue

U. Gupta, J.U. Reveles, J.J. Melko, S.N. Khanna, and A.W. Castleman Jr. . Chem. Phys. Lett., 467 223 (2009).

Al_nBi Clusters: Transitions Between Aromatic and Jellium Stability.

C.E. Jones, P.A. Clayborne, J.U. Reveles, J.J. Melko, U. Gupta, S.N. Khanna, and A.W. Castleman Jr. J. Phys. Chem. A, 112 13316-13325 (2008).

Effect of Charge and Composition on the Structural Fluxionality and Stability of Nine Atom Tin-Bismuth Zintl Analogues.

U. Gupta, A.C. Reber, P.A. Clayborne, J.J.Melko, S.N. Khanna, and A.W. Castleman Jr. Inorg. Chem. 47, 10953 (2008).

Influence of Stoichiometry and Charge State on the Structure and Reactivity of Cobalt Oxide Clusters with CO.

G.E. Johnson, J.U. Reveles, N.M. Reilly, E.C. Tyo, S.N. Khanna, and A.W. Castleman Jr. J. Phys. Chem. A 112 11330 (2008).

Structural and Electronic Properties of Au and Au2 on an MgO(100) Surface: A DFT Cluster Embedding Approach.

R. Caballero, C. Quintanar, A.M. Koester, S.N. Khanna, and J. U. Reveles. J. Phys. Chem. C 112 14919 (2008).

From SiO Molecules to Silicates in Circumstellar Space: Atomic Structures, Growth Patterns, and Optical Signatures of Si_nO_m Clusters.

A.C Reber, S. Paranthaman, P.A. Clayborne, S.N. Khanna, and A.W. Castleman Jr. ACS Nano 2 1729 (2008).

Stability and magnetic properties of T₂Si_n (T=Cr,Mn,1<=n<=8) clusters.

R. Robles, S.N. Khanna, and A.W. Castleman Jr. Physical Review B. 77, 235441 (2008).

First-principles study of TMNa_n (TM = Cr, Mn, Fe, Co, Ni; n=4-7) clusters.

K. Pradhan, P. Sen, J.U. Reveles, and S.N. Khanna. Journal of Physics Condensed Matter 20, 25524 (2008).

First principles study of Sc, Ti, and V doped Na_n (n=4,5,6) clusters: Enhanced magnetic moments.

K. Pradhan, P. Sen, J.U. Reveles, and S.N. Khanna. Physical Review B. 77, 045408 (2008).

[Te₂As₂]^-2 : A Planar Motif with "Conflicting" Aromaticity.

A. Ugrinov, A. Sen, A.C. Reber, M. Qian, and S.N. Khanna. J. Amer. Chem. Soc. 130, 782 (2008).

Superatoms and their assemblies based on alkali and super-alkali motifs.

P. Clayborne, N.O. Jones, A.C. Reber, J.U. Reveles, M. Qian, and S.N. Khanna. J. Comp. Meth. Sci. Eng. 7, 417 (2007).

Thermodynamic Stability of polyacrylamide and poly(N,N-dimethly acylamide).

A.C. Reber, S.N. Khanna, and R. Ottenbrite. Polym. Adv. Technol. 18, 978 (2007).

Spin Accommodation and Reactivity of Aluminum Based Clusters with O₂.

A.C. Reber, S.N. Khanna, P.J. Roach, W.H. Woodward, and A.W. Castleman jr. J. Amer. Chem. Soc. 129, 16098, 2007.

Experimental and Theoretical study of the Structure and Reactivity of Fe_mO_n⁺ (m=1, 2; n=1-5) with CO.

N.M. Reilly, J.U. Reveles, G.E. Johnson, J.M. del Campo, S.N. Khanna, A.M. Koster, and A.W. Castleman jr. J. Phys. Chem. C. 111, 19086, 2007.

H₂O Nucleation around Au⁺.

J.U. Reveles, P. Calaminici, M.R. Beltran, A.M. Koster, and S.N. Khanna. J. Amer. Chem. Soc. 129, 15565, 2007.

Anion Photoelectron Spectroscopy and Density Functional Investigation of Diniobium−Carbon Clusters.

K. L. Knappenberger, Jr., P. A. Clayborne, J. U. Reveles, M. A. Sobhy, C. E. Jones, Jr., U. U. Gupta, S. N. Khanna, I. Iordanov, J. Sofo, and A. W. Castleman, Jr. ACS Nano 1(4) 319 (2007).

Oxidation of CO on Fe₂O₃ model surfaces

A.K. Kandalam, B. Chatterjee, S.N. Khanna, B.K. Rao, and P. Jena. Surf. Sci. 601(21) 4873 (2007).

Al₄H₇^- is a resilient building block for aluminum hydrogen cluster materials.

P.J. Roach, A.C. Reber, W.H. Woodward, S.N. Khanna, and A.W. Castleman Jr. Proc. Nat. Acad. Sci. 104 14565 (2007).

From Designer Clusters to Synthetic Crystalline Nanoassemblies.

A.W. Castleman Jr., S.N. Khanna, A. Sen, A.C. Reber, M. Qian, K.M. Davis, S.J. Peppernick, A. Ugrinov, and M.D. Meritt. Nano Letters 7 2734 (2007).

Superatom Compounds, Clusters, and Assemblies: Ultra Alkali Motifs and Architectures.

A.C. Reber, S.N. Khanna, and A.W. Castleman Jr. J. Amer. Chem. Soc. 129 10189 (2007).

Rings, towers, and cages of ZnO.

A.C. Reber, S.N. Khanna, J.S. Hunjan, and M.R. Beltran. Eur. Phys. J. D 43 221 (2007).

An ab initio investigation on the endohedral metallofullerene Gd₃NC₈₀.

M.C. Qian, and S.N. Khanna. J. Appl. Phys. 101 09E105 (2007).

Experimental and theoretical study of the structure and reactivity of Fe_1-2O^-_{≤ 6}clusters with CO.

N.M. Reilly, J.U. Reveles, G.E. Johnson, S.N. Khanna, and A.W. Castleman Jr. J. Phys. Chem. A. 111 4158 (2007).

Magnetic endohedral metallofullerenes with floppy interiors. M.C. Qian, S.V. Ong, S.N. Khanna, and M.B. Knickelbein. Phys. Rev. B. 75 104424 (2007).

Reactive nature of dopamine as a surface functionalization agent in iron oxide nanoparticles. M.D. Schultz, J.U. Reveles, S.N. Khanna, and E.E. Carpenter. JACS 129 2482 (2007).

On the magic character of Al₆Au^-. M.L. Kimble, A.W. Castleman Jr., J.U. Reveles, and,S.N. Khanna. Coll. Czech Chem. Comm. 72 185 (2007).

Influence of charge state on the reaction of FeO₃^+/- with carbon monoxide. N.M. Reilly, J.U. Reveles, G.E. Johnson,S.N. Khanna, and A.W. Castleman Jr. Chem Phys. Lett. 435 295 (2007).

Multiple Valence Superatoms. J.U. Reveles, S.N. Khanna, P.J. Roach, and A.W. Castleman Jr. Proc. Nat. Acad. Sci. 103 18405 (2006).

Cobalt doped rings and cages of ZnO clusters: Motifs for magnetic cluster-assembled materials. A.C. Reber, S.N. Khanna J.S. Hunjan, and M.R. Beltran. Chem. Phys. Lett. 428, 376 (2006).

Electronic counting rules for the stability of metal-silicon clusters. J.U. Reveles and S.N. Khanna. Phys Rev. B 74 035435 (2006)

Equivalent delocalized internal coordinates. J.U. Reveles, S.N. Khanna, and A.M. Koester. J. Mol. Str.-Theochem 762 171 (2006).

Silicon oxide nanoparticles reveal the origin of silicate grains in circumstellar environments. A.C. Reber, P.A. Claybourne, J.U. Reveles, S.N. Khanna, A.W. Castleman Jr., and A. Ali. Nano Letters 6 1190 (2006).

Strucutual, electronic, and chemical properties of multiply iodized aluminum clusters. N.O. Jones, J.U. Reveles, S.N. Khanna, D.E. Bergeron, P.J. Roach, and A.W. Castleman Jr. J. Chem Phys. 124 154311 (2006).

Structure and stability of Co-n(pyridine)(m)- clusters: Absence of metal inserted structures. B.D. Edmonds, A.K. Kandalarm, S.N. Khanna, X. Li, A. Grubicic, I. Khanna and K.H. Bowen. J. Chem. Phys. 124 074316 (2006).

Stable aluminum and chromium oxide clusters as precursor to nanoscale materials. T.O. Morisato, N.O. Jones, S.N. Khanna, and Y. Kawazoe. Comp. Mat. Sci. 35 366 (2006).

Interaction of Pd and PdCl₂ with cellulose: Theoretical investigation. B. Chatterjee, B.V. Reddy, B.K. Rao, S.N. Khanna, and P.Jena.J. Phys. Chem. B 109:,23655-23660 (2005).

Association of C₃H₆ to aluminum cluster anions. D.E.Bergeron, A.W. Castleman, N.O. Jones, and S.N. Khanna. Chem. Phys. Lett 415 (4-6): 230-233 (2005)

Reactions of Al_nl_x^- with methyl iodide: The enhanced stability of Al₇l and the chemical significance of active centers. D.E. Bergeron, P.J. Roach, A.W. Castleman AW, N.O. Jones, J.U. Reveles, and S.N. Khanna. JACS 127 : 16048 (2005).

Structural growth in iron oxide clusters: Rings, towers, and hollow drums. N.O. Jones, B.V. Reddy, F. Rasouli, and S.N. Khanna. Phys. Rev B 72 (16): 165411 (2005).

Nearly-free-electron gas in a silicon cage. J.U. Reveles, and S.N. Khanna. Phys. Rev. B 72, 165413 (2005).

Evolution of the electronic structure of Be clusters. Cerowski, B.K. Rao BK, S.N. Khanna, P. Jena, S. Ishii, K. Ohno, and Y. Kawazoe. J. Chem Phys. 123 074329 (2005).

First-principles study of the onset of noncollinearity in Mn-n clusters: Magnetic arrangements in Mn^₅ and Mn₆. T. Morisato T, S.N. Khanna, and Y.Kawazoe. Phys. Rev. B 72 (1): 014435 (2005).

Al cluster superatoms as halogens in polyhalides and as alkaline earths in iodide salts. D.E. Bergeron, P.J. Roach, A.W. Castleman, N.O. Jones, and S.N. Khanna. SCIENCE 307 (5707): 231-235 JAN 14 2005

Formation and properties of halogenated aluminum clusters. D.E. Bergeron, A.W. Castleman, T. Morisato, and S.N. Khanna. J. Chem. Phys 121: 10456 (2004).

Magnetic isomers and local moment distribution in Mn5O and Mn6O clusters. N.O. Jones, S.N. Khanna, T. Baruah, M.R. Pederson, W.J. Zheng, J.M. Nilles, and K.H. Bowen. Phys. Rev. B 70 134422 (2004).

Hydrogen adsorption and magnetic behavior of Fe-n and Co-n clusters: Controlling the magnetic moment and anisotropy one atom at a time. N.O. Jones, M.R. Beltran, S.N. Khanna, T. Baruah, and M.R. Pederson. Phys. Rev. B 70 165406 (2004).

Self-stimulated NO reduction and CO oxidation by iron oxide clusters. B.V. Reddy, S.N. Khanna. Phys. Rev. Lett. 93 (6): 068301 (2004).

Classical stern-gerlach profiles of Mn-5 and Mn-6 clusters. N.O. Jones, S.N. Khanna, T. Baruah, and M.R. Pederson. Phys. Rev. B 70, 045416 (2004).

Novel mechanism for oxidation of CO by Fe₂O₃ clusters. B.V. Reddy, F. Rasouli, M.R. Hajaligol, and S.N. Khanna. Fuel 83, 1537 (2004).

Spectroscopic signature of magnetic bistability in Mn2O- anions and its implications for piezomagnetism at the nanoscale. S.N. Khanna, P. Jena, W.J. Zheng, J.M. Nilles, and K.H. Bowen. Phys. Rev. B 69 144418 (2004).

Formation of Al₁₃I^-: Evidence for the superhalogen character of Al^-₁₃. D.E. Bergeron, A.W. Castleman, T. Morisato, and S.N. Khanna. Science 304 84 (2004).

Stable cluster motifs for nanoscale chromium oxide materials. D.E. Bergeron, A.W. Castleman, N.O. Jones, S.N. Khanna. Nano Lett. 4 261 (2004).

Novel pathway for CO oxidation on a Fe2O3 cluster. B.V. Reddy, F. Rasouli, M.R. Hajaligol, and S.N. Khanna. Chem. Phys. Lett. 384 242 (2004).

Gas-phase ion mobilities and structures of benzene cluster cations (C6H6)n(+), n=2-6. M.J. Rusyniak, Y.M. Ibrahim, D.L. Wright, S.N. Khanna, and M.S. El-Shall. JACS 125 12001 (2003).

Ferrimagnetism in Mn^-₇ cluster. S.N. Khanna, B.K. Rao, P. Jena, and M. Knickelbein. Chem. Phys. Lett. 378 374 (2003).

Stability and magnetic properties of iron atoms encapsulated in Si clusters. S.N. Khanna, B.K. Rao, P. Jena, and S.K. Nayak. Chem. Phys. Lett 383 433 (2003).

Magnetic properties of Al, V, Mn, and Ru impurities in Fe-Co alloys. B.V. Reddy, S.C. Deevi, S.N. Khanna. J. App. Phys. 93 2823 (2003).

Hydrogen absorption and magnetic moment of Ni-n clusters. C. Ashman, S.N. Khanna, and M.R. Pederson. Chem. Phys. Lett. 368, 257 (2003).

Electron attachment and dynamics of alkali atoms in Al13X (X=Li-Cs) clusters . C. Ashman, S.N. Khanna, and M.R. Pederson. Phys. Rev. B 66 193408 (2002).

NH3 adsorption around Ni-n, (n <= 4) clusters . B. Chen, A.W. Castleman, C. Ashman, and S.N. Khanna. Int. J. Mass. Spec. 220 171 (2002).

Magic numbers in metallo-inorganic clusters: Chromium encapsulated in silicon cages. S.N. Khanna, B.K. Rao, and P. Jena. Phys. Rev. Lett. 89 016803 (2002).

Magnetic moment and anisotropy in Fe_nCo_m clusters. J. Kortus, T. Baruah, M.R. Pederson, C. Ashman, and S.N.Khanna. App. Phys. Lett. 80 4193 (2002).

Electronic-structure-based investigation of magnetism in the Fe₈ molecular magnet. M.R. Pederson, J. Kortus, and S.N. Khanna. J. App. Phys. 91 7149 (2002).

Electronic signature of the magicity and ionic bonding in Al13X (X=Li-K) clusters. S.N. Khanna, B.K. Rao, and P. Jena. Phys. Rev. B 65 125105 (2002).

Dynamical effects on the photo-detachment spectra of Li₄^-. . Ashman, S.N. Khanna, and M.R. Pederson. Chem. Phys. Lett. 351, 289 (2002).

Relationship between photoelectron spectroscopy and the magnetic moment of Ni^₇ clusters. S.N. Khanna, M. Beltran, and P. Jena. Phys. Rev. B 64 235419 (2001).

The role of interface on the properties of cluster assemblies. S.N. Khanna, B.K. Rao, and P. Jena. J. Clust. Sci. 12 443 (2001).

Growth and formation of fullerene clusters. J.L. Martins, F.A. Reuse, and S.N. Khanna. J. Clust. Sci. 12 513 (2001).

Magnetic coupling and site occupancy of impurities in Fe3Al. B.V. Reddy, D.H. Sastry, S.C. Deevi, and S.N. Khanna. Phys. Rev. B. 64 224419 (2001).

DFT studies of the molecular nanomagnet Fe₈ and the V₁₅ spin system - Electronic structure and Magnetic Ordering. J. Korus, M.R. Pederson, C.S. Hellberg, and S.N. Khanna. Eur. Phys. J. D. 16 177 (2001).

Effect of size, disorder, and impurities on magnetism in FeAl. B.V. Reddy, S.C. Deevi, F.A. Reuse, and S.N. Khanna. Phys. Rev. B. 64 132408 (2001).

Magnetic excitations of Co₂ dimer. G.L. Gutsev, S.N. Khanna, and P. Jena. Chem. Phys. Lett. 345 481 (2001).

Geometry, electronic structure, and energetics of copper-doped aluminum clusters. S.N. Khanna, C. Ashman, B.K. Rao, and P. Jena. J. Chem. Phys. 114 9792 (2001).

Magnetic moment and photo-detachment spectroscopy of Ni₅ clusters. S.N. Khanna and P. Jena. Chem. Phys. Lett. 336 467 (2001).

Electronic structure and magnetism in (FeAl)_nn <=6 clusters. B.V. Reddy, S.N. Khanna and S.C. Deevi. Chem. Phys. Lett. 333 465 (2001).

Al₇CX (X = Li-Cs) clusters: Stability and the prospect for cluster materials. C. Ashman, S.N. Khanna, M.R. Pedersen, and J. Kortus. Phys. Rev. B. 62 16956 (2001).

Reactivity and electronic structure of aluminum clusters: The aluminum-nitrogen system. B.D. Leskiw, A.W. Castleman r., C. Ashman, and S.N. Khanna. J. Chem. Phys. 114 1165 (2001).

Isomers of Al₁₃^- clusters and their interaction with alkali atoms B.K. Rao, S.N. Khanna and P. Jena. Phys. Rev. B 62 4666 (2000).

Unambiguous assignment of the ground state of a nearly degenerate cluster. G.L. Gutsev, S.N. Khanna and P. Jena Phys. Rev. B 333 1604 (2000).

Reactivity of Al_nC clusters with oxygen: search for new magic clusters. C. Ashman, S.N. Khanna and M.R. Pederson. Chem. Phys. Lett. 324 137 (2000).

Magnetization of Gd-13 cluster: anomalous thermal behavior V.Z. Cerovski, S.D. Mahanti, and S.N. Khanna. Eur. Phys. J. D 10 119 (2000).

Theoretical calculations of magnetic order and anisotropy energies in molecular magnets. M.R. Pederson, D.V. Porezag, J. Kortus, and S.N. Khanna. J. Appl. Phys. 87 5487 (2000).

Magnetic coupling in neutral and charged Cr-2, Mn-2, and CrMn dimers. N. Desmarais, F.A. Reuse, and S.N. Khanna. J. Chem. Phys. 112 5576 (2000).

Oscillatory magnetic coupling in Cr2On (n=1-6) clusters. B.V. Reddy, S.N. Khanna, and C. Ashman. Phys. Rev. B 61 5797 (2000).

Structure and isomerization in alkali halide clusters. C. Ashman, S.N. Khanna, and M.R. Pederson. Physica Status Solidi B 217 323 (2000).

Designing new materials using atomic clusters. B.K. Rao, S.N. Khanna SN, and P. Jena. J. Cluster Sci. 10 477 (1999).

Chemically induced oscillatory exchange coupling in chromium oxide clusters. B.V. Reddy, S.N. Khanna. Phys. Rev. Lett. 83 3170 (1999).

Magnetic anisotropy barrier for spin tunneling in Mn12O12 molecules. M.R. Pederson, and S.N. Khanna. Phys. Rev. B 60 9566 (1999).

Electronic structure and properties of FeOn and FeOn- clusters. G.L. Gutsev, S.N. Khanna, B.K. Rao, P. Jena. J. Phys. Chem. A 103 5812 (1999).

Electronic and geometrical structure and magnetic ordering in passivated Mn12O12-acetate nanomagnets. M.R. Pederson, and S.N. Khanna. Chem. Phys. Lett. 307 253 (1999).

FeO4: A unique example of a closed-shell cluster mimicking a superhalogen. G.L. Gutsev, S.N. Khanna, B.K. Rao, and P. Jena. Phys. Rev. A 59 3681 (1999).

Structure, reactivity, and magnetism: adsorption of NH3 around Ni-n. B. Chen, A.W. Castleman Jr., and S.N. Khanna. Chem. Phys. Lett. 304 423 (1999).

Photoabsorption spectrum of small Ni-n (n = 2-6, 13) clusters. F.A. Reuse, and S.N. Khanna. Eur. Phys. J. D. 6 77 (1999).

Electronic structure and magnetism of Rh-n (n = 2-13) clusters. B.V. Reddy, S.K. Nayak, S.N. Khanna, B.K. Rao, and P. Jena. Phys. Rev. B. 59 7214 (1999).

Electronic structure and magnetism of Mn12O12 clusters. M.R. Pederson, and S.N. Khanna. Phys. Rev. B. 59 R693 (1999).

Thermodynamics of small nickel clusters. S.K. Nayak, S.N. Khanna, B.K. Rao, and P. Jena. J. Phys. Con. Matt. 10 10853 (1999).

Optically induced magnetism in cobalt iron cyanide. G.L. Gutsev, B.C. Reddy, S.N. Khanna, B.K. Rao, and P. Jena. Phys. Rev. B. 58 14131 (1998).

Atomic arrangements in Ni-7 and Ni-8 clusters. N.S. Desmarais, . Jamorski, F.A. Reuse, and SN. Khanna. Chem. Phys. Lett. 294 480 (1998).

Magnetic transition in Mn-n (n=2-8) clusters. M.R. Pederson, F. Reuse, and S.N. Khanna. Phys. Rev. B. 58 5632 (1998).

Atomic and electronic structure of neutral and charged SinOm clusters. S.K. Nayak, .B.K. Rao, S.N. Khanna, and P. Jena. J. Chem. Phys. 109 1245 (1998).

Thermal isomerization in Cs4Cl3-. C. Ashman, S.N. Khanna, M.R. Pederson, and D.V. Pozerag. Phys. Rev. A 58 744 (1998).

Physics of nickel clusters. 2. Electronic structure and magnetic properties. B.V. Reddy, S.K. Nayak, S.N. Khanna, B.K. Rao, and P. Jena. J. Phys. Chem. A 102 1748 (1998).

Evolution of bonding in AlnN clusters: A transition from nonmetallic to metallic character. S.K. Nayak, S.N. Khanna, and P. Jena. Phys. Rev. B 57 3787 (1998).

(BAl12)Cs: A cluster-assembled solid. C. Ashman, S.N. Khanna, F. Liu, P. Jena, T. Kaplan, and M. Mostoller. Phys. Rev. B 55 15868 (1997).

Spin configuration of Gd clusters and thin films. D.P Pappas, T.S. Sherwood, B.V. Reddy, S.N. Khanna, A.P. Popov, and , A.N. Anisimov. J. Appl. Phys. 81 5542 (1997).

Magnetic character of V-2 dimers on Cu(001). B.V. Reddy, M.R. Pederson, and S.N. Khanna. Phys. Rev. B 55 R7414 (1997).

N2 adsorption around small Ni-n, (n=2-4) clusters. F.A. Resuse, S.N. Khanna, B.V. Reddy, and J. Buttet.. Chem. Phys. Lett. 267 258 (1997).

Stability and electronic structure of cluster assembled materials. P. Jena, S.N. Khanna, B.K. Rao. Clust. Assem. Forum. 232 1 (1996).

Electronic structure and binding energies of hydrogen-decorated vacancies in Ni. H. Zheng, B.K. Rao, S.N. Khanna, and P. Jena. Phys. Rev. B 55 4174 (1997).

Physics of cluster assembled materials materials. P. Jena, S.N. Khanna. Mater. Sci. Eng. 217 218 (1996).

Designing clusters as superelements. P. Jena, S.N. Khanna, B.K. Rao. Surf. Rev. Lett. 3 993 (1996).

Structural isomerism of niobium clusters and its role on reactivity. S.K. Nayak, B.K. Rao, S.N. Khanna, and P. Jena. Chem. Phys. Lett. 259 588 (1996).

Structure and stability of TinNm clusters. B.V. Reddy, and S.N. Khanna. Phys. Rev. B 54 2240 (1996).

Spin configuration of Gd-13 clusters. D.P. Pappas, A.P. Popov, A.N. Anisimov, B.V. Reddy, and S.N. Khanna. Phys. Rev. Lett. 76 4332 (1996).

Structure and properties of Ni₇ cluster isomers. S.K. Nayak, B.V. Reddy, B.K. Rao, S.N. Khanna, and P. Jena. Chem. Phys. Lett. 253 390 (1996).

Evidence for a new class of solids. First-principles study of K(Al₁₃). F. Liu, M. Mostoller, T. Kaplan, S.N. Khanna, and P. Jena. Chem. Phys. Lett. 248 213 (1996).

Electronic structure and magnetic behaior of Ni13 Clusters. F.A. Reuse, S.N. Khanna, and S. Bernels. Phys. Rev. B 52 11650 (1995).

A Real space approach to Electronic transport. D. Mayou, and S.N. Khanna. J. Physq. I 5 1199 (1995).

Atomic Clusters- Building Blocks for a new class of solid. S.N. Khanna, and P. Jena. Phys. Rev. B 51 13705 (1995).

Formation of Mixed Metallocarbohedrenes. . S.N. Khanna. Phys. Rev. B 51 10965 (1995)

Geometry, electronic-structure, and magnetism of small Ni_n (n=2-6, 8, 13) Clusters. S.N. Khanna, and P. Jena. Chem Phys. Lett. 234 77 (1995).

The Origin of anomalous bond-dissociation energies of V+ (H2)N clusters. J. Niu, B.K. Rao, S.N. Khanna, and P. Jena. Chem Phys. Lett. 230 299 (1994).

Metallocarbohedrenes-a new class of metal-carbon assemblies. B.V. Reddy, and S.N. Khanna. J. Phys. Chem. 98 9446 (1994)

Designing ionic solids from metal clusters. S.N. Khanna, and P. Jena. Chem. Phys. Lett. 219 479 (1994)

Magnetic-properties of transition-metal superlattices. B.V. Reddy, S.N. Khanna, P. Jena, M.R. Press, S.S. Jawal. J. Mag Mag. Mat. 130 255 (1994).

Dehydrogenation reactions in Mg⁺(H₂O)_n clusters. A.C. Harms, S.N. Khanna, A.B. Chens, and A.W. Castleman Jr. J Chem. Phys. 100 3540 (1994).

Reactivity of Hydrogen with open and closed-shell clusters. S.N. Khanna, and P. Jena. Chem. Phys. Lett. 218 313 (1994)

Thermal-stability of supported metal clusters. A. Antonelli, S.N. Khanna, and P. Jena. Phys. Rev. B 48 8263 (1993).

Effect of icosahedral and cuboctahedral symmetris on the electronic and magnetic structure of MnAl_n. V. Decoulin, F.A. Reuse, and S.N. Khanna. Phys. Rev. B 48 814 (1993).

Magnetism of Al-Mn Quasi-crystals. F. Liu, S.N. Khanna, L. Magaud, P. Jena, V. Decoulin, F.A. Reuse, S.S. Jaswal, X.G. He, and F. Crytolacktmann. Phys. Rev. B 48 1295 (1993).

Formation and stability of dodecahedral and FCC structures in meal-carbon clusters. B.V Reddy, and S.N. Khanna. Phys. Rev. B 48 1295 (1993).

Interplanar relaxation at the (0001) Surface of Be. A. Antonelli, S.N. Khanna, and P. Jena. Surf. Sci. B 289 L614 (1993).

Giant Magnetic-moments in 4D clusters. B.V. Reddy, S.N. Khanna, and B.I. Dunlap. Phys. Rev. Lett. 70 3323 (1993).

Hydrogen absorption around neutal and charged Ni atoms. S.N. Khanna, and F. Reuse. Chem. Phys. Lett. 205 248 (1993).

Clusters with novel properties. P. Jena, S.N. Khanna, and B.K. Rao. Int. J. Mod. Phys. 6 3657 (1992).

Band structures of solids composed of metal-clusters. M. Manninen, J. Mansikkaaho, S.N. Khanna, and P. Jena. Sol. Stat. Comm. 85 11 (1993).

Electronic, magnetic, and geometric structure of metallo-cobohederenes. B.V.Reddy, S.N. Khanna, and P. Jena. Science 258 1640 (1992).

Optical resonances in bimetallic clusters and the relation to the electronic structre. C. Yannouleas, P. Jena, and S.N. Khanna. Phys. Rev. B 46 9751 (1992).

Thermal-stability and structural transitions in Be microclusters. Z.X. Cai, S.D Mahanti, A. Antonelli, S.N. Khanna, and P. Jena. Phys. Rev. B 46 7841 (1992).

Assembling Crystals from Clusters. S.N. Khanna, and P. Jena. Phys. Rev. Lett. 69 1664 (1992).

Role of excess electrons on the stability of metal cluster hydrides. B.K. Rao, S.N. Khanna, and P. Jena. Phys. Rev. B 45 13631 (1992).

Effect of geometry on magnetism in small antiferromagnetic clusters. B.V. Reddy, and S.N. Khanna. Phys. Rev. B 45 10103 (1992).

Superparamagnetic behavior of ferromagnetic transition metal clusters. S. Linderoth, and S.N. Khanna. J. Mag. Mag Mater. 104 1574 (1992).

Theory of Hydrogen pairing in metals. S.E. Weber, F. Liu, S.N. Khanna, B.K. Rao, P. Jena. J. Less. Comm. Met. 172 485 (1991).

Energetics and electronic-structure of hydrogenated clusters. P. Jena, S.N. Khanna, and B.K.Rao. J. Less. Comm. Met. 172 387 (1991).

Limitation on the success of the jellium model for metal clusters. P. Jean, S.N. Khanna, and B.K.Rao. Chem. Phys. Lett. 183 333 (1991).

Magnetic-behavior of clusters of ferromagnetic transition metals. S.N. Khanna, and S. Linderoth. Phys. Rev. Lett. 67 742 (1991).

Screening of a positive muon by a semion gas. T. McMullen, P. Jena, and S.N. Khanna. Int. J. Phys. 5 1579 (1991).

Positron trapping a defects in copper-oxide superconductors. T. McMullen, P. Jena, S.N. Khanna, Y. Li, and K.O. Jensen. Phys. Rev. B 43 10422 (1991).

Magnetism in small vanadium clusters. F. Liu, S.N. Khanna, and P. Jena. Phys. Rev. B 43 8179 (1991).

Clusters-a new phase of matter. B.K Rao, S.N. Khanna, and P. Jena. Phase. Trans. 24 35 (1990).

Geometries and binding energies of small Be clusters. B.K Rao, S.N. Khanna, J. Meng, and P. Jena. Z. Physik. D 18 171 (1991)

Energetics and electronic structures of hydrogenated metal clusters. B.K Rao, S.N. Khanna, and P. Jena. Phys. Rev. B 43 1416 (1991)

Energetics, electronic structure, and positron annihilation studies of carbon vacancy complexes in iron. M.R. Press, S.N. Khanna, B.K. Rao, and P. Jena. Z. Phys. D 81 281 (1990)

Reaction induced excitations of clusters. P. Jena, S.N. Khanna, and B.K. Rao. Chem. Phys. Lett. 171 439 (1990)

Quantum size effect on the magnetism of finite systems. L. Feng, S.N. Khanna, and P. Jena. Phys. Rev. B. 42 976 (1990)

Psuedopotential local spin density studis of neutral and Charge Mg_N (N<7) Clusters. F. Reuse, S.N. Khanna, V. Decoulon, and J. Bruttet. Phys. Rev. B. 41 11743 (1990)

Effect of size and dimensionality on the magnetic moment of transition metals. F. Liu, S.N. Khanna, and P.Jena. J. Appl. Phys. 67 4484 (1990)

Ab-initio tight binding theory for the electronic structure. F. Liu, S.N. Khanna, and P.Jena. J. NonCryst. Sol. 117 297 (1990)

New approach to electronic transport in disordered systems with strong scattering. D. Mayou, S.N. Khanna, and F.Cryotlacktmann. J. NonCryst. Sol. 117 413 (1990)

Energetics and electronic structure of In on a Cu(100) surface. Y. Li, M.R. Press, S.N. Khanna, P.Jena, and M. Yussoff. Phys Rev. B 41 4930 (1990)

Charge-exchange and metastability of small multiply charged gold clusters-comment. Y. Li, M.R., S.N. Khanna, P.Jena, and M. Yussoff. Phys Rev. Lett. 64 1188 (1990)

Nature of short range interaction between deuterium atoms in Pd. L. Feng, B.K. Rao, S.N. Khanna, and P.Jena. Sol. State Comm. 72 891 (1989)

Kinetic energy of electrons on a two dimensional lattice with commensurate flux. D. Peter, M. Cyrot, D. Mayou, and S.N. Khanna. Phys. Rev. B 40 9382 (1989)

Theory of hydrogen pairing in Ytrium. F. Liu, M. Challa, S.N. Khanna, and P. Jena. Phys. Rev. Lett. 63 1396 (1989)

Self-consistent phonon approach to thermal vibrations in small clusters. S. Shimaura, S.N. Khanna, and P. Jena. Phys. Rev. B 40 2459 (1989)

Charge exchange reactions in metal-clusters-role of magic numbers. S.N. Khanna, B.K. Rao, and P. Jena. Phys. Rev. B 40 966 (1989)

Magnetism and local order. Self-consistent cluster calculations. M.R. Press, F. Liu, S.N. Khanna, and P. Jena. Phys. Rev. B 40 399 (1989)

Model potential for Berylium clusters. E. Blaistenbarojas, and S.N. Khanna. Z. Phys. D 12 77 (1989)

Electronic structure and stability of charged berylium clusters. S.N. Khanna, F. Resuse, and J. Buttet. Z. Phys. D 12 357 (1989)

Magnetism and local order. F. Liu, M.R. Press, S.N. Khanna, and P. Jena. Z. Phys. D 12 361 (1989)

Behavior of magnesium clusters under electron attachemnt and detachment. F. Reuse, S.N. Khanna, V. Decoulon, and J. Buttet. Phys. Rev. B 39 12911 (1989)

Magnetism and local order- ab initio tight binding theory. L. Feng, M.R. Press, S.N. Khanna, and P. Jena. Phys. Rev. B 39 6914 (1989)

Development of a 1st principles many-body potential for Beryllium. E. Blaistenbarojas, and S.N. Khanna. Phys. Rev. Lett. 61 1477 (1988)

Simple theory of electronic structure clusters to crystals. F. Liu, M.R. Press, S.N. Khanna, and P. Jena. Phys. Rev. B. 38 5760 (1988)

Stability and observability in charge beryllium clusters. S.N. Khanna, F. Resuse, J. Buttet. Phys. Rev. Lett. 61 535 (1988)

Atomic relaxations around vacancy clusters in moybdenum and their effects on trapped positron lifetime. S.N. Khanna, B.K. Rao, P. Jena, D. Esterling, and M.J. Puska. Phys. Rev. B 37 6 (1988)

Stability of doubly charged transition metal dimers. F. Liu, M.R. Press, S.N. Khanna, and P. Jena. Phys. Rev. Lett. 59 2562 (1987)

Electronic structure, magnetic behavior and stability of NiP. M.R. Press, S.N. Khanna, and P. Jena. Phys. Rev. B 36 5446 (1987)

Evolution of the electronic and structural properties of microclusters. B.K. Rao, S.N. Khanna, and P. Jena. Phys. Rev. B 36 953 (1987)

The Hall effect in amophous Ni-P alloys. S.W. McKnight, I.K.Ibrahim, A. Bansil, and S.N. Khanna. J. Phys. F 17 1167 (1987)

Ab initio studies of the electronic structure of microclusters. B.K. Rao, S.N. Khanna, and P. Jena. Ultramicroscopy 20 51 (1986)

Structural and electronic properties of coumpoud metal clusters. B.K. Rao, S.N. Khanna, and P. Jena. Z. Phys. D. 3 219 (1986)

Equilibrium geometries, magic numbers and electronic structure of small carbon clusters. B.K. Rao, S.N. Khanna, and P. Jena. Sol. Stat. Comm. 58 53 (1986)

Electronically driven magnetic transitions and dimensionality corssover in Li4 clusters. B.K. Rao, S.N. Khanna, and P. Jena. Chem. Phys. Lett. 121 202 (1985)

Equilibrium geometries of small metal clusters and their relationship to cystalline structure. B.K. Rao, S.N. Khanna, and P. Jena. Sol. Stat. Comm. 56 731 (1985)

D-band filling in Ni-O metallic glasses. S.N. Khanna, A.K. Ibrahim, S.W. McKnight, and A. Bansil. Sol. Stat. Comm. 55 223 (1985)

Hall conductivity and current fluctuations. A. Widom, and S.N. Khanna. Phys. Lett. A 107 230 (1985)

Off center lithium ions in KTaO₃. J.J. Vanderklink, and S.N. Khanna. Phys. Rev. B 29 2415 (1984)

The density of states and curie temperature of amophous Fe-B alloys. S.N. Khanna, and E.P. Wohlfarth. Physica. B&C 123 69 (1983)

Stability and lattice contraction of small platinum particles. S.N. Khanna, J.P Bucher, J. Buttet, and F. Cyrotlackmann. Surface Sci. 127 165 (1983)

Tight binding parameters for chemisorptive bonds of transition metals with hydrodgen, oxygen, and sulfar. Y. Boudeville, J. Rousseauviolet, F. Cyrotlackmann, and S.N. Khanna. J. Physq. 44 433 (1983)

Self consistent pseudopotential calculation of the electronic structure of C2, O2, and CO. S.N. Khanna, R. Car, J.L. Martins, and J. Buttet. Hel. Phys. Act. 54 273 (1981)

On the thermodynamic properties of Fe-C liquid alloys. S.N. Khanna, P. Hictor, and F. Cyrotlackmann. Scrpt. Metull. 15 1087 (1981)

Ab initio calculations of tight binding parameters of the NiNi, Ni-H, Ni-O, and Ni-S bonds. Y. Boudeville, J. Rousseauviolet, F. Cyrotlackmann, and S.N. Khanna. Sol. Stat. Comm. 39 253 (1981)

Electronic structure of cubooctahedreal clusters of platinum. S.N. Khanna, F. Cyrotlackmann, Y. Boudeville, and J. Rousseauviolet. Surf. Sci. 106 287 (1981)

Computer simulation of an amorphous antiferromagnet. S.N. Khanna, and D. Sherrington. Sol. Stat. Comm. 36 653 (1980)

On the entropy of mixing of liquid transition metal based alloys. S.N. Khanna, F. Cyrotlackmann, and P. Hicter. J. Chem. Phys. 73 4636 (1980)

Density of elecronic states in amorphous metals: effect of structural variation due to interatomic potential softness. S.N. Khanna, and F. Cyrotlackmann. Phys. Rev. B 21 1412 (1980)

Structure of liquid transition and rare-earth metals. S.N. Khanna, and F. Cyrotlackmann. J. Physq. Lett. 40 L45 (1979)

Density of electronic states in amorphous and liquid cobalt. S.N. Khanna, F. Cyrotlackmann, and M.C. Desjonqueres. J. Phys. F 9 79 (1979).

Density of electronic states in liquid Ni. S.N. Khanna, and F. Cyrotlackmann. Phil. Mag. B 9 79 (1979).

Pressure variation of resistivity of soliv Cu, Ag. and Au. S.N. Khanna. J. Phys. F 8 1751 (1978).

Calculations on electrical resistivity and thermoelectric power of nonsimple metals. S.N. Khanna, and A. Jain. J. Phys. F 7 2523 (1977).

Electrical resistivity of noble and transition metals using animalus model potential. S.N. Khanna, and A. Jain. J. Phys. Chem. Sol. 38 447 (1977).

Resistivity, thermoelectric power, and hall coefficient of liquid mercury using a T-matrix formalism. S.N. Khanna, and A. Jain. Phys. Rev. B 11 3662 (1975).

Simple model for resistivity and thermopower of solid Ca and Sr. S.N. Khanna, and A. Jain. Sol. Stat. Comm. 16 41 (1975).

Resistivity of solid Fe, Cu, W, Nb, Ta, Mo, and Pd using T-matrix. S.N. Khanna, and A. Jain. J. Phys. F 4 1982 (1974).

Lattice dynamics of Gold. S.N. Khanna, J.C. Upadhyay, and A. Jain. Phys. Stat. Sol. B 65 K25 (1974).