Publications

(2009)

33). 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, accepted, 04 November 2009 .

32). Highly efficient (Cs₈) 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).
Times cited: 1

(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).
Times cited: 2

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).
Times cited: 4
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).
Times cited: 6

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).
Times cited: 9

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).
Times cited: 5

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).
Times cited: 8

(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)
Times cited: 14
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)
Times cited: 12

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)
Times cited: 7

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).
Times cited: 2

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)
Times cited: 7

(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)
Times cited: 11

6). Nearly Free Electron Gas in a Silicon Cage
J.U. Reveles and S.N. Khanna
Phys. Rev. B. 72, 165413 (2005).
Times cited: 5

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)
Times cited: 17

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)
Times cited: 25

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)
Times cited: 33

1). Geometry optimization in density functional methods
J.U. Reveles, and A.M. Köster
J. Comput. Chem. 25, 1109-1116 (2004)
Times cited: 23

(2006)

Chemistry in the computer: We can see the molecules
J.U. Reveles
Science and Technology from Cinvestav, Edited by A.F. Parra, (Cinvestav, Mexico, 2006).

(2002)

Density Functional Theory Calculations of Transition Metal Clusters
A.M. Köster, P. Calaminici, Z. Gómez, and J.U. Reveles
Reviews in Modern Quantum Chemistry (A Celebration of the contributions of Robert G. Parr) Edited by K.D. Sen, (World Scientific, Singapore, 2002)
Times cited: 8

(2006)

Formation of Silicate Grains in Circumstellar Environments: Experiment, Theory and Observations
A.W. Castleman, Jr., A.C. Reber, P.A. Clayborne, J.U. Reveles, S.N. Khanna, and A. Ali
NASA Laboratory Astrophysics Proceedings, Edited by: P.F. Weck and V.H.S. Kwong, (University of Nevada, Las Vegas, 2006), p.144