Khanna Group
Prof. Khanna

Superatoms
Reactivity
 Assemblies
The Group
Publications
Highlights
Gallery
Links

2017
9. The Effect of Embedding Platinum Clusters in Alumina on Sintering, Coking, and Activity.
 A.C. Reber, and S.N. Khanna.  J. Phys. Chem C ASAP (2017).
8. The Complete Ag4M2(DMSA)4 (M = Ni, Pd, Pt, DMSA = Dimercaptosuccinic Acid) Cluster Series:
Optical Properties, Stability, and Structural Characterization.
S.R. Biltek,  A.C. Reber, S.N. Khanna, and A. Sen.  J. Phys. Chem A 121, 5324-5331 (2017).
7. Ionic and Metallic Bonding in AlnNam and AlnMgm (3<n+m<15 ) clusters.
C.J. Grover,  A.C. Reber, and S.N. Khanna.  J. Chem. Phys. 146, 224301 (2017).
6. Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+, and VAux+ Clusters (x = 3 - 14).
W.H. Blades, A.C. Reber, S.N. Khanna, L. Lopez-Sosa, P. Calaminici, A. Koester.  J. Phys. Chem. A. 121, 2990-2990 (2017).
5. Superatoms: Electronic and Geometric Effects on Reactivity.
 A.C. Reber and S.N. Khanna.  Acc. Chem. Res. 50, 255-263 (2017).
4. Metal Chalcogenide Clusters with Closed Electronic Shells and the Electronic Properties of Alkalis and Halogens.
V. Chauhan, A.C. Reber, and S.N. Khanna.  J. Amer. Chem. Soc. 139, 1871-1877 (2017).
3. Symmetry and magnetism in Ni9Te6 clusters ligated by CO or phosphine ligands.
A.C. Reber, V. Chauhan, and S.N. Khanna.  J. Chem. Phys. 146, 024302 (2017).
2. Magnetic Behavior of Superatomic-Fullerene Assemblies.
P. Sutradhar, V. Chauhan, S.N. Khanna, and J. Atulasimha.  PCCP, 19, 996-1002  (2017).
1. The Effect of Substituted Benzene Dicarboxylic Acid linkers on the Optical Band Gap Energy and Magnetic Coupling in Manganese
Trimer Metal Organic Frameworks.
S. Mandal, K.S. Asha, A.C. Reber, N. Ahmed, R.C. Nath, and S.N Khanna.  J. Mater. Chem. C 5, 539-548 (2017).
2016
8. Reactivity of Metal Clusters.
 Z. Luo, A.W. Castleman Jr., and S.N Khanna.  Chem. Rev. 116, 14456-14492 (2016).
7. A Fundamental Analysis of Enhanced Cross–Coupling Catalytic Activity for Palladium Clusters on Graphene Supports.
Y. Yang, C.E. Castano, F. Gupton, A.C. Reber, S.N. Khanna.  Nanoscale, ASAP (2016).
6. Transforming Ni9Te6 from Electron Donor to Acceptor via Ligand Exchange.
V. Chauhan, A.C. Reber, S.N. Khanna.  J. Phys. Chem. A, 120, 6644-6649 (2016)
5. Effect of location and filling of d-states on methane activation in single site Fe-based catalysts.
S. Sahoo, A.C. Reber, S.N. Khanna.  Chem.  Phys. Lett., 660, 48-54 (2016)
4. What Determines if a Ligand Activates or Passivates a Superatom Cluster?
  A.C. Reber, S.N. Khanna, F.S. Roberts, S.L. Anderson. J. Phys. Chem. C, 120, 2126-2138 (2016).
2015
10. Conceptual Basis for Understanding C–C Bond Activation in Ethane by Second Row Transition Metal Carbides.
  S. Sahoo, A.C. Reber,S.N Khanna. J. Phys. Chem. A 119, 12855-12861 (2015).

9. Atom precise platinum–thiol crowns.
  A. George, KS Asha, A.C. Reber, S.R. Biltek, A.F. Pedicini, A. Sen, S.N Khanna, S. Mandal.. Nanoscale 7, 19448-19452 (2015).

8. Controlling the magnetic anisotropy of Ni cluster supported on graphene flakes with topological defects.
  S. Sahoo, SN Khanna, P. Engel. App. Phys. Lett. 107,
043102 (2015).
7. Geometry controls the stability of FeSi14.
  V. Chauhan, MB Abreu, AC Reber, SN Khanna. PCCP 17,
15718-15724 (2015).
6. Making sense of the conflicting magic numbers in WSin clusters.
  MB Abreu, AC Reber, SN Khanna. J.Chem. Phys. 143, 074310 (2015).

5. Using graphene to control magnetic anisotropy and interaction between supported clusters.
  S. Sahoo, M.F. Islam, and S.N. Khanna. New J. Phys. 17, 053052 (2015).
 
4. Experimental evidence for the formation of CoFe2C phase with colossal magnetocrystalline-anisotropy.

  A.A. El-Gendy, M. Bertino, D. Clifford, M. Qian, S.N. Khanna, and E.E. Carpenter. App. Phys. Lett. 106, 213109 (2015).
3. The Effects of Alkaline-Earth Counterions on the Architectures, Band-Gap Energies,
and Proton Transfer of Triazole-Based Coordination Polymers.
  K. S. Asha, A.C. Reber, A.F. Pedicini, S.N. Khanna and S. Mandal. European J. Inorganic Chemistry, Early View (2015).
2. Initial and Final State Effects in the Ultraviolet and X-Ray Photoelectron Spectroscopy (UPS and XPS) of
Size-Selected Pdn clusters Supported on TiO2(110).
  F.S. Roberts, S.L. Anderson, A.C. Reber, and S.N. Khanna. J. Phys. Chem. C 119, 6033-6046 (2015).
1. Electronic structure, stability, and oxidation of boron-magnesium clusters and cluster solids.
  A.C. Reber, and S.N. Khanna. J. Chem. Phys. 142, 054304 (2015).
2014
12. Structure investigation of CoxOy+ (x=3–6, y=3–8) clusters by IR vibrational spectroscopy and DFT calculations.
C.N. van Dijk, D.R. Roy, A. Fielicke, T. Rasing, A.C. Reber, S.N. Khanna, A. Kirilyuk. Eur. Phys. J. D 
68, 357 (2014).

11. Stable magnetic order and charge induced rotation of magnetization in nano-clusters.
M.F. Islam and S.N. Khanna App. Phys. Lett.
105, 152409 (2014).

10. Does the 18-Electron Rule Apply to CrSi12?
M.B. Abreu, A.C. Reber, and S.N. Khanna J. Phys. Chem. Lett.
5, 3492-3496 (2014).

9. First-principles studies on graphene-supported transition metal clusters.
S. Sahoo, M.E. Gruner, S.N. Khanna, and P. Entel. J. Chem. Phys.
141, 074707 (2014).

8. Effect of N- and P-Type Doping on the Oxygen-Binding Energy and Oxygen Spillover of Supported Palladium Clusters.
A.C. Reber, and S.N. Khanna. J. Phys. Chem C 118
20306–20313 (2014).

7. Reactivity of Silver Clusters Anions with Ethanethiol.
  Z. Luo, G.U. Gamboa, M. Jia, A.C. Reber, S.N. Khanna, and A. W. Castleman, Jr. J. Phys. Chem A 118
8345–8350 (2014).

6. Nature of Valence Transition and Spin Moment in AgnV+ Clusters.
V.M. Medel , A.C. Reber , V. Chauhan , P. Sen , A.M. Koster , P. Calaminici , and S.N. Khanna. J. Amer. Chem Soc. 136
8229–8236 (2014).

5. Isolation and Structural Characterization of a Silver-platinum Nanocluster, Ag4Pt2(DMSA)4 
S.R. Biltek, A. Sen, A.F. Pedicini, A.C. Reber, and S.N. Khanna. J. Phys. Chem A 118
8314–8319 (2014).

4. Boron Substitution in Aluminum Cluster Anions: Magic Clusters and Reactivity with Oxygen.  
J.C. Smith, A.C. Reber, S.N. Khanna, A.W. Castleman Jr. J. Phys. Chem A 118
8485–8492 (2014).

3. In Quest of a Systematic Framework for Unifying and Defining Nanoscience.
D. A. Tomalia, S.N. Khanna. Modern Physics Letters B 28, 1430002  (2014).

2. Enhanced magnetic anisotropy in cobalt-carbide nanoparticles.
    A.A. El-Gendy, M. Qian, Z.J. Huba, S.N. Khanna, E.E. Carpenter.  Appl. Phys. Lett.  
104, 023111 (2014).

1. On the enhancement of magnetic anisotropy in cobalt clusters via non-magnetic doping.
    M.F. Islam,S.N. Khanna.  
J. Phys.: Condensed Matter 26, 125303 (2014).
2013
11. Magnetic properties of Co2−x TMxC and Co3−xTMxC nanoparticles.
    M. Qian, S.N. Khanna.  J. Appl. Phys. 
114, 243909 (2013).

10. The effect of sulfur covalent bonding on the electronic shells of silver clusters.
A.F. Pedicini, A.C. Reber, and S.N. Khanna.  J. Chem. Phys. 139, 164317 (2013).

G. Gamboa, A.C. Reber, and S.N. Khanna.  New J. Chem.  37, 3928-3935 (2013).

8. Unusually large spin polarization and magnetoresistance in a FeMg8–FeMg8 superatomic dimer.
L. Zhu, M. Qian, and S.N. Khanna.  J. Chem. Phys. 139 064306 (2013).

7. Controlling the Band Gap Energy of Cluster-Assembled Materials.
 S. Mandal, A.C. Reber, M. Qian, P.S. Weiss, S.N. Khanna, A. Sen. Accounts of Chemical Research 
46, 2385-2395 (2013).

A.C. Reber, G.U. Gamboa, S.N. Khanna,. J. Phys. Conf. Ser.  438, 012002 (2013).

V.M. Medel, J.U. Reveles M.F. Islam, S.N. Khanna. J. Phys. Chem. A  117, 4297-4303 (2013).

4. Carbonyl Bond Cleavage by Complementary Active Sites.  
W.H. Woodward, A.C. Reber, J.C. Smith, S.N. Khanna, A.W. Castleman Jr.. J. Phys. Chem. C 117, 7445-7450 (2013).

3. On the Existence of Magnetic Superatoms.          
X. Zhang, Y. Wang, H. Wang, A. Lim, G. Gantefor, K.H. Bowen, J.U. Reveles, S.N. Khanna. J. Amer. Chem. Soc. 135 4856-61 (2013).

2. Probing the Magic Numbers of Aluminum-Magnesium Cluster anions and their reactivity with Oxygen. 
Z. Luo, C.J. Grover, A.C. Reber, S.N. Khanna, A.W. Castleman Jr. J. Amer. Chem. Soc. 135 4307-13 (2013).

1. Synthesis and Structural Characterization of a Bimetallic Atom-Precise Ligand Protected  Cluster, Ag4Ni2(DMSA)4.
S.R. Biltek, S. Mandal, A. Sen,  A.C. Reber, A.F. Pedicini, S.N. Khanna. J. Amer. Chem. Soc.135, 26-29 (2013).
2012
M.B. Abreu, C. Powell, A.C. Reber, S.N. Khanna. J. Amer. Chem. Soc.134, 20507-20512 (2012).

14. Spin Accommodation and Reactivity of Silver Clusters with Oxygen: enhanced stability of Ag13-
Z. Luo, G.U. Gamboa, J.C. Smith, A.C. Reber, J.U. Reveles, S.N. Khanna, A.W. Castleman Jr.  J. Amer. Chem. Soc. 134, 18973-18978 (2012).

13. Quantum Spin Transport through magnetic superatom dimer (Cs8V-Cs8V).
L. Zhu, S.N. Khanna.  J. Chem. Phys. 137, 164311 (2012).

12. Magnetism of electrons in atoms and superatoms. 
V. Medel, J.U. Reveles, S.N. Khanna.  J. Appl Phys. 112, 064313 (2012).

11. Edge-Induced Reactivity of Large Aluminum Cluster Anions with Alcohols.  
A.C. Reber, P.J. Roach, W.H. Woodward, S.N. Khanna, A.W. Castleman Jr. J. Phys. Chem. 116, 8085-8091 (2012).
10. Synthesis, structure, and band gap energy of covalently linked cluster-assembled materials.
S. Mandal, A.C. Reber, M. Qian, R.Liu, H.M. Saavedra, S.Sen, P.S. Weiss,  S.N. Khanna, A. Sen. Dalton Trans.  41, 12365-12377 (2012).

9. Magnetic properties of Co2C and Co3C nanoparticles and their assemblies.
K.J. Carroll, Z.J. Huba, S.R. Spurgeon, M. Qian, S.N. Khanna, D.M. Hudgins, M.L. Tahen, E.E. Carpenter. Appl Phys. Lett. 101, 012409 (2012).

8. Palladium in the Gap: Cluster Assemblies with Band Edges Localized on Linkers.
A.C. Reber, S. Mandal, M. Qian, H.M. Saavedra, P.S. Weiss, S.N. Khanna, A. Sen. J. Phys. Chem. C 116, 10207-10214 (2012).

7. Metallic and Molecular Orbital Concepts in XMg8 clusters: X=Be-F.
V. Medel, A.C. Reber, J.U. Reveles, S.N. Khanna. J. Chem. Phys. 136, 134311 (2012).

6. Nature of the bonding, surface relaxation and charge transfer of Au dimmers on an Mg0(100) surface.
Q. Quintanar, R. Caballero, J.U. Reveles, S.N. Khanna. Rev. Mex. Fis. 58(1), 77-85 (2012).

5. On the stability of an unsupported mercury-mercury bond linking group 15 Zintl clusters.
S. Mandal, A.C. Reber, M. Qian, R. Liu, H.M. Saavedra, S. Sen, P.S. Weiss, S.N. Khanna, A. Sen. Dalton Transactions. 41, 5454-5457 (2012).
4. Enhanced oxygen binding through surface mediated ionic bonds.  
S.V. Ong, S.N. Khanna. Surf. Sci. 606, 965-970  (2012).

J.U. Reveles, A.M. Koester, P. Calaminici, S.N. Khanna. J. Chem. Phys. 136, 114505 (2012).

V. Chauhana, V.M. Medel, J.U. Reveles, S.N. Khanna, P. Sen. Chem. Phys. Lett.  528, 39-43 (2012).

S.V. Ong, S.N. Khanna.  J Phys. Chem. C. 116, 3105 (2012).

2011
11. Cooperative Effects in the Oxication of CO by Palladium Oxide Cations. 
  A.C. Reber, S.N. Khanna, E.C. Tyo, C.L. Harmon, A.W. Castleman Jr.  J Chem. Phys. 135, 234303 (2011).

10. [As7M(CO)3]3- M=Cr,Mo,W: Bonding and Electronic Structure of Cluster assemblies with Metal Carbonyls 
S. Mandal, M. Qian, A.C. Reber, H.M. Saavedra, P.S. Weiss, S.N. Khanna, A. Sen.  J Phys. Chem. C 115, 20217 (2011).

9. Origin of Oxidation and Support-Induced Structural Changes in Pd4 Cluster Supported on TiO2 
S.V. Ong, S.N. Khanna.  J Phys. Chem. C 115, 20217-20224  (2011).

8. Analogous Reactivity of Pd+ and ZrO+: Comparing the Reactivity with Small Hydrocarbons.  

E.C. Tyo, A.W. Castleman Jr., A.C. Reber,  S.N. Khanna,  J Phys. Chem. C 115, 16797 (2011).

7. Closed-Shell to split-shell stability in of isovalent clusters.
V.M.. Medel, J.U. Reveles, A.C. Reber, S.N. Khanna, A.W. Castleman Jr.  Phys. Rev. B 84, 075435 (2011).

6. On the Ground State of Pd13.  
A.M. Kster, P. Calaminici, E. Orgaz, D.R. Roy, J.U. Reveles,  S.N. Khanna.  JACS 133, 12192 (2011).

5. Hund’s rule in superatoms with transition metal impurities.

V. Medel, J.U. Reveles,  S.N. Khanna, V, Chauhan, P. Sen, A.W. Castleman Jr.  PNAS 108, 10062 (2011).


4. Gas Phase analogs of stable sodium-tin zintl ions: Anion photoelectron spectroscopy and electronic structure. 
W.J.  Zheng, O.C. Thomas, J.M. Nilles, K.H. Bowen, A.C. Reber,  S.N. Khanna.  J. Chem. Phys. 134, 224307 (2011).

3. Stability and Electronic Properties of Isoelectronic Heteroatomic Analogs of Sn52- ion . 
U. Gupta, A.C. Reber, J.J. Melko,  S.N. Khanna, A.W. Castleman Jr.  Chem. Phys. Lett. 505, 92 (2011).

2. The Zintl ion [As7]2-: an example of electron deficient Asx radical anion.
S. Mandal, R. Liu, A.C. Reber, M. Qian, H.M. Saavedra, X. Ke, P. Schiffer, S. Sen, P.S. Weiss, S.N. Khanna, A. Sen.  Chem. Commun. 47, 3126 (2011).

1. Preparation of elemental Cu and Ni Nanoparticles by the Polyol Method: an Experimental and Theoretical Approach.
K.J. Carroll, J.U. Reveles, M.D. Schultz, S.N. Khanna, E.E. Carpenter.  J. Phys. Chem. C 115, 2656 (2011).

2010

18. Anion Photoelectron Spectroscopy and First-Principles study of PbxIny Clusters.
J.J. Melko, S.V. Ong, U. Gupta, J.U. Reveles, J. D'Emidio, S.N. Khanna, and A.W. Castleman Jr. J Phys. Chem C 114, 20907 (2010).


17. Resilient Aromaticity in Lead-Inidium Cluster.
J.J.Melko, S.V. Ong, U. Gupta, J.U. Reveles, J. D'Emidio, S.N. Khanna, and A.W. Castleman Jr.  Chem. Phys. Lett. 500, 196 (2010).


16. Controlling Band gap Energies in Cluster-Assembled Ionic Solids through Internal Electric Fields.
N.K.Chaki, S. Mandal, A.C. Reber, M. Qian, H.M. Saavedra, P.S. Weiss, S.N. Khanna, and A. Sen.  ACS Nano 4, 5813 (2010).


15. The Applicability of Three-Dimensional Aromaticity in BiSnn- Clusters.
P.A. Clayborne, U. Gupta, A.C. Reber, J.J. Melko, S.N. Khanna, and A.W. Castleman Jr.  J. Chem. Phys. 133, 134302 (2010).


14. Oxidation of Pdn (n=1–7, 10) clusters supported on alumina/NiAl(110).
R. Robles, and S.N. Khanna.  Phys. Rev. B 82, 085428 (2010). 

13. Photoelectron Imaging and Density-Functional Investigations of Bismuth and Lead Anions Solvated in Ammonia Clusters.  
M.A. Sohby, K. Casalenuovo, J.U. Reveles, U.U. Gupta, S.N. Khanna, and A.W. Castleman Jr.  J. Phys. Chem. A 114, 11353  (2010).


12. Surface Oxygen Diffusion into Neutral, Cationic, and Dicationic Oxygen Vacancies on MgO(100) Surfaces.
J.U. Reveles, A.M. Koester, S.N. Khanna, and C. Quintanar. J. Phys. Chem. C 114, 12265 (2010).


11. Effect of Electronic and Geometric Shell Closures on the Stability of Neutral and Anionic TiNan
(n = 1−13) Clusters.
J.U. Reveles, P. Sen, K. Pradhan, D.R. Roy, and S.N. Khanna. J. Phys. Chem. C 114, 10739 (2010).

10. Magnetic moment and local moment alignment in anionic and/or oxidized Fen clusters.
D.R. Roy, R. Robles, and S.N. Khanna. J. Chem. Phys. 132, 194305 (2010).
9. Crystal field effects on the reactivity of aluminum-copper cluster anions.
P.J. Roach, W.H. Woodward, A.C. Reber, S.N. Khanna, and A.W. Castleman Jr. Phys. Rev. B 81, 195404 (2010).


8. Origins of Stability in Mixed Bismuth-Indium Clusters.
U. Gupta, J.U. Reveles, J.J. Melko,S.N. Khanna, and A.W. Castleman Jr. J. Phys Chem. C 114, 15963 (2010).


7. Evolution of Graphene Mediated Magnetic Coupling between Fe-chains.
S.V. Ong, R. Robles, and S.N. Khanna, Chem. Phys. Lett. 492 127 (2010).


6. Reactivity of Aluminum Cluster Anions with Water: Origins of Reactivity and Mechanisms for H2 Release.
A.C. Reber, S.N. Khanna, P.J. Roach, W.H. Woodward, and A.W. Castleman Jr. J. Phys Chem. A 114 6071 (2010).


5. Enhanced magnetic moments of alkali metal coated Sc clusters: New magnetic superatoms.
K. Pradhan, J.U. Reveles, P. Sen, and S.N. Khanna. J. Chem. Phys. 132 124302 (2010).

4. Combined Experimental and Theoretical Study of AlnX (n = 1−6; X = As, Sb) Clusters: Evidence of Aromaticity and the Jellium Models.
J.J. Melko, P.A. Clayborne, C.E. Jones Jr., J.U. Reveles, U. Gupta, S.N. Khanna, and A.W. Castleman Jr. A. Phys. Chem. A 114 2045 (2010).

3. Cluster-Assembled Materials: Toward Nanomaterials with Precise Control over Properties.
M. Qian, A.C. Reber, A. Ugrinov, N.K. Chaki S. Mandal, H.M. Saavedra, S.N. Khanna, A. Sen and P.S. Weiss. ACS Nano 4 235 (2010). 

2. Structural Evolution of Triniobium Carbide Clusters: Evidence of Large Cn Chains (n = 3−4) in Nb3Cn (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 114 1290 (2010).

1. Reactivity Trends in the Oxidation of CO by Anionic Transition Metal Oxide Clusters.
J. U. Reveles, G.E. Johnson, S.N. Khanna, and A.W. Castleman Jr. J. Chem. Phys. C 114 5438 (2010).

2009

12. 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). 


11. 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).

10. 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. 480 189 (2009).

9. 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).


8. Stable T2Sin (T=Fe,Co,Ni,1<=n<=8) cluster motifs.
R. Robles and S.N. Khanna. J. Chem Phys. 130 164313 (2009).

7. 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).

6. 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).


5. Photoelectron imaging and theoretical investigation of bimetallic Bi1–2Ga0-2- and Pb1-4- cluster anions.
M. Sohby, J.U. Reveles, U. Gupta, S.N. Khanna, and A.W. Castleman Jr. . J. Chem. Phys., 130 054304 (2009).


4. 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).

3. Clusters, Superatoms, and Building Blocks of New Materials.
A.W. Castleman Jr., and S.N. Khanna. J. Phys Chem. C, 113 2664 (2009).


2. 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).


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

2008

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).

8. 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).

7. 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).

6. 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).

5. From SiO Molecules to Silicates in Circumstellar Space: Atomic Structures, Growth Patterns, and Optical Signatures of SinOm Clusters.
A.C Reber, S. Paranthaman, P.A. Clayborne, S.N. Khanna, and A.W. Castleman Jr. ACS Nano 2 1729 (2008).
 
4.Stability and magnetic properties of T2Sin (T=Cr,Mn,1<=n<=8) cluster.
R. Robles, S.N. Khanna, and A.W. Castleman Jr. Physical Review B. 77, 235441 (2008).

3. First-principles study of TMNan (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).

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

1. [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).

2007

17. 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).

16. 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).

15. 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.

14. Experimental and Theoretical study of the Structure and Reactivity of FemOn+ (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.

13. 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.

12. 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).

11. 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).

10. 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).

9. 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).

8. 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).

7. 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).

6. An ab initio investigation on the endohedral metallofullerene Gd3NC80.
M.C. Qian, and S.N. Khanna. J. Appl. Phys. 101 09E105 (2007).
 
5. Experimental and theoretical study of the structure and reactivity of Fe1-2O-≤ 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).

4. 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).

3. 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
).

2. 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).


1. 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).


2006

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

7. 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).


6.
Electronic counting rules for the stability of metal-silicon clusters.
J.U. Reveles and S.N. Khanna. Phys Rev. B 74 035435 (2006).

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


4. 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).


3. 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).


2. 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).


1. 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).
2005

8. 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).

7.
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)

 6. Reactions of Alnlx- 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).

5. 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).

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

3. 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).

2. First-principles study of the onset of noncollinearity in Mn-n clusters: Magnetic arrangements in Mn5 and Mn6.
T. Morisato T, S.N. Khanna, and Y.Kawazoe.
Phys. Rev. B 72 (1): 014435 (2005).

1. 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


2004
10. 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).


9. 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).


8. 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).


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


6. 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).


5. 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).


4. Spectroscopic signature of magnetic bistability in Mn2O- anions and its iplications 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).


3. 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).


2. 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).

1. 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).

2003
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).
2002
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 FenCom 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).
2001
Relationship between photoelectron spectroscopy and the magnetic moment of Ni7 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)n n <=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).
2000

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 AlnC 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).

1999
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).
1998
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).

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).
1997
(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).

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

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).

1995
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 Nin (n=2-6, 8, 13) Clusters. S.N. Khanna, and P. Jena. Chem Phys. Lett. 234 77 (1995).


1994
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).
1993
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 MnAln. 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).

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

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

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).
1991
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).


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

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 MgN (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).

1989
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).

1988
ccDevelopment 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)
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1987
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).
1986
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)
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1985
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)
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1980-1984
Electronically driven magnetic transitions and dimensionality corssover in Li4 clusters.  BOff 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).

1974-1979
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).

Email: Snkhanna@vcu.edu
Shiv Khanna's webpage does not represent an official opinion of Virginia Commonwealth University.