Publications

(2011)

46). deMon2k
G. Geudtner, P. Calaminici, J. Carmona-Espindola, J. M.del Campo, V.D. Dominguez-Soria, R. Flores Moreno, G.U. Gamboa, A. Goursot, A.M. Koster, J.U. Reveles, T. Mineva, J.M. Vazquez, A. Vela, B. Zuniga-Gutierrez, D.R. Salahub
WIREs Comp. Mol. Sci. DOI: 10.1002/wcms.98.
Published Online: Nov 21 2011.

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

44). On the ground state of Pd₁₃
A.M. Köster, P. Calaminici, E. Orgaz, D.R. Roy, J.U. Reveles, and S.N. Khanna
J. Am. Chem. Soc., 133, 12192 (2011).

43). Hund’s rule in superatoms with transition metal impurities
V.M. Medel, J.U. Reveles, S.N. Khanna, V. Chauhanb, P. Sen, and A.W. Castleman, Jr.
Proc. Natl. Acad. Sci. USA, 108, 10062 (2011).

42). Preparation of elemental Cu and Ni nanoparticles by the polyol method: An experimental and theoretical approach
K.J. Carroll, J.U. Reveles, M.D. Shultz, S.N. Khanna, and E.E. Carpenter
J. Phys. Chem. C, 6, 2656 (2011).

(2010)

41). Anion Photoelectron Spectroscopy and First-Principles Study of Pb_xIn_y 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, 20907–20916, 2010.

40). Resilient Aromaticity in Lead-Indium Clusters
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).

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

38). 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).

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

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

35). 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).

34). 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. Phys. Chem. C 114, 5438 (2010).

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

(2009)

32). Highly efficient (Cs₈V) superatom-based spin-polarizer
H. He, R. Pandey, J.U. Reveles, S.N. Khanna, and S.S. Karna
Appl. Phys. Lett. 95, 192104 (2009).

31). Electron Delocalization in a Non-cyclic All-metal III-V Cluster
U. Gupta, J.U. Reveles, J.J. Melko, S.N. Khanna, and A.W. Castleman, Jr.
Chem. Phys. Lett. 480, 189 (2009).

30). Designer Magnetic Superatoms
J.U. Reveles, P. Claybone, A.C. Reber, S.N. Khanna, K. Pradhan, P. Sen, and M.R. Pederson
Nat. Chem. 1, 310 (2009).
Research Highlights papers in Nature Chemistry 1, 260 (2009), and New Scientist, June 2009.
Featured on the Physorg., Sciencedaily, and more than 200 other websites.

29). Photoelectron Imaging and Theoretical Investigation of Bimetalic Bi_1-2Ga_0-2^- and lead Pb_1-4^- cluster anions
M.A. Sobhy, J.U. Reveles, U. Gupta, S.N. Khanna, and A.W. Castleman, Jr.
J. Chem. Phys.,130, 054304, (2009).

28). Electronic Structure of Bi₃Ga_y^- Semiconductor Cluster and the Special Stability of Bi₃Ga₂^- - A Gas Phase Zintl Analog
U. Gupta, J.U. Reveles, J.J. Melko, S.N. Khanna and A.W. Castleman, Jr.
Chem. Phys. Lett.,4, 223, (2009).

(2008)

27). Al_nBi Clusters: Transitions Between Aromatic and Jellium Stability
C. Jones Jr., P. Clayborne, J.U. Reveles, J.J. Melko, U. Gupta, S.N. Khanna and A.W. Castleman, Jr.
J. Phys. Chem. A,112, 13316, (2008).

26). 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).

25). Structural and Electronic Properties of Au and Au₂ on an MgO(100) Surface: A DFT Cluster Embedding Approach
R. Caballero, C. Quintanar, A.M. Köster, S.N. Khanna, and J.U. Reveles
J. Phys. Chem. C., 112, 14919, (2008).

24). First-principles stuy of TMNa_n (TM = Cr, Mn, Fe, Co, Ni; n = 4-7) Clusters
K. Pradhan, P. Sen, J.U. Reveles, and S.N. Khanna
J. Phys.: Condens. Matter, 20, 255243, (2008).

23). Enhanced Magnetic Moments on TMNa₄ clusters: (TM = Sc, Ti, V; n = 4, 5, 6)
K. Pradhan, P. Sen, J.U. Reveles, and S.N. Khanna,
Phys. Rev. B., 77, 045408, (2008).

(2007)

22). Superatoms and their assemblies based on Alkali and Super-alkali Motifs
P. Clayborne, N.O. Jones, A.C. Reber, J.U. Reveles, M.C. Qian, and S.N. Khanna
J. Comp. Meth. Sci. Eng., 7, 417 (2007).

21). 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 4, 319, (2007).

20). H₂O Nucleation around Au⁺
J.U. Reveles, P. Calaminici, M.R. Beltrán, A.M. Köster, and S.N. Khanna
J. Am. Chem. Soc., 129, 15565, (2007).
Research Highlights paper in Nature Physics 4, 9 (2008).

19). Experimental and Theoretical Study of the Structure and Reactivity of Fe_1-2O_1-5⁺ with CO
N.M. Reilly, J.U. Reveles, G.E. Johnson, J. M.del Campo, S.N. Khanna,
A.M. Köster, and A.W. Castleman, Jr.,
J. Phys. Chem. C 111, 19086, (2007).

18). Experimental and Theoretical Study of the Structure and Reactivity of Fe_1-2O_1-6^- 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).


17). On the Magic Character of Al₆Au
M.L. Kimble, A.W. Castleman, Jr, J.U. Reveles, and S.N. Khanna
Collect. Czech. Chem. Commun. 72, 185 (2007).

16). The Reactive Nature of Dopamine as a Surface Functionalization Agent in Iron Oxide Nanoparticles
M.D. Shultz, J.U. Reveles, S.N. Khanna, and E.E. Carpenter
J. Am. Chem. Soc. 129, 2482 (2007).

15). 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)

14). Multiple Valence Superatoms
J.U. Reveles, S.N. Khanna, P.J. Roach, and A.W. Castleman Jr.
Proc. Natl. Acad. Sci. 103, 18405 (2006)
Research Highlights papers in C&EN News 2006, Nov. 21, and Nature Materials 2006, Nov. 23.

13). Theoretical Study of Cu^IY Zeolite: Structure and Electronic Properties
N. Jardillier, D. Berthomieu, A. Goursot, J.U. Reveles, and A.M. Köster
J. Phys. Chem. B 110, 18440-18446 (2006)
Times cited: 3

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

11). Silicon oxide nanoparticles reveal the origin of silicate grains in circumstellar environments
A.C. Reber, P.A. Clayborne, J.U. Reveles, S.N. Khanna, A.W. Castleman, Jr., and A. Ali
Nano Letters 6, 1190-1195 (2006)

10). Equivalent delocalized internal coordinates
J.U. Reveles, S.N. Khanna, and A.M. Köster
Journal of Molecular Structure: THEOCHEM 762, 171-178 (2006)

9). 2-[(R-Phenyl)amine]-1,4-naphthalendiones as Photosystem I Electron Acceptors. Structure-activity Relationship of m- and p-PAN Compounds with QSAR analysis
B. King-Diaz, N.A. Macias-Ruvalcaba, M. Aguilar-Martiez, P. Calaminici, A.M. Köster, Z. Gomez-Sandoval, J.U. Reveles and B. Lotina-Hennsen
J. Photochem. Photobiol. B: Biology 83, 105 (2006).

8). Structural, 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)

(2005)

7). Reactions of Al_nI_x^- with methyl iodide: The enhanced stability of Al₇I and the chemical significance of active centers
D.E. Bergeron, P.J. Roach, A.W. Castleman, Jr., N.O. Jones, J.U. Reveles, and S.N. Khanna
J. Am. Chem. Soc. 127, 16048-16053 (2005)

6). Nearly Free Electron Gas in a Silicon Cage
J.U. Reveles and S.N. Khanna
Phys. Rev. B. 72, 165413 (2005).

5). ¹³C NMR pattern of SC₃N@C₆₈. Structural assignment of the first fullerene with adjacent pentagons
J.U. Reveles, T. Heine, and A.M. Köster
J. Phys. Chem. A 109, 7068-7072 (2005)

4). What is it, What is for and How to Build a Z-Matrix
G. Merino, J.U. Reveles, M.A. Mendez-Rojas, and S. Escalante
Educacion Quimica, 16, 88 (2005).

(2004)

3). Calculation of exchange-correlation potentials with auxiliary function densities
A.M. Köster, J.U. Reveles, and J. M. del Campo
J. Chem. Phys. 121, 3417-3424 (2004)

2). Efficient and Reliable Numerical Integration of Exchange-Correlation Energies and Potentials
A.M. Köster, R. Flores-Moreno, and J.U. Reveles
J. Chem. Phys. 121, 681 (2004)

1). Geometry optimization in density functional methods
J.U. Reveles, and A.M. Köster
J. Comput. Chem. 25, 1109-1116 (2004)