Publications

(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., accepted..

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).

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).
Times cited: 2

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: 2

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: 2

(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: 8

13). Theoretical Study of Cu^IY Zeolite: Structure and Electronic Properties
Nicolas Jardillier, Dorothée Berthomieu, Annick Goursot, J. Ulises Reveles, Andreas M. Köster
J. Phys. Chem. B 110, 18440-18446 (2006)
Times cited: 1

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

11). Silicon oxide nanoparticles reveal the origin of silicate grains in circumstellar environments
Arthur C. Reber, Penee A. Clayborne, J. Ulises Reveles, Shiv N. Khanna, A. W. Castleman, Jr., and Ashraf Ali
Nano Letters 6, 1190-1195 (2006)
Times cited: 5

10). Equivalent delocalized internal coordinates
J. Ulises Reveles, Shiv N. Khanna, Andreas 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: Biol 83, 105 (2006).
Times cited: 2

8). Structural, electronic, and chemical properties of multiply iodized aluminum clusters
N. O. Jones, J. Ulises Reveles, S. N. Khanna, D. E. Bergeron, P. J. Roach, A. W. Castleman, Jr.
J. Chem. Phys. 124, 154311 (2006)
Times cited: 4

(2005)

7). Reactions of Al_nI_x^- with methyl iodide: The enhanced stability of Al₇I and the chemical significance of active centers
Denis E. Bergeron, Patrick J. Roach, A.Welford Castleman, Jr., Naiche O. Jones, J. Ulises Reveles, and Shiv N. Khanna
J. Am. Chem. Soc. 127, 16048-16053 (2005)
Times cited: 9

6). Nearly Free Electron Gas in a Silicon Cage
J.U. Reveles and S.N. Khanna
Phys. Rev. B. 72, 165413 (2005).
Times cited: 2

5). ¹³C NMR pattern of SC₃N@C₆₈. Structural assignment of the first fullerene with adjacent pentagons
J. Ulises Reveles, Thomas Heine, Andreas M. Köster
J. Phys. Chem. A 109, 7068-7072 (2005)
Times cited: 12

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
Andreas M. Köster, J. Ulises Reveles, Jorge M. del Campo
J. Chem. Phys. 121, 3417-3424 (2004)
Times cited: 15

2). Efficient and Reliable Numerical Integration of Exchange-Correlation Energies and Potentials
Andreas M. Köster, Roberto Flores-Moreno, J. Ulises Reveles
J. Chem. Phys. 121, 681 (2004)
Times cited: 22

1). Geometry optimization in density functional methods
J. Ulises Reveles, Andreas M. Köster
J. Comput. Chem. 25, 1109-1116 (2004)
Times cited: 17

(2006)

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

(2002)

Density Functional Theory Calculations of Transition Metal Clusters
Andreas M. Köster, Patrizia Calaminici, Zeferino Gómez, J. Ulises 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