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| Papers on Refereed Journals |
(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 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, 20907–20916, 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 TiNan (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 AlnX (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 Bi1-2Ga0-2- and
lead Pb1-4- 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 Bi3Gay- 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). AlnBi 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 TMNan (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
Fe1-2O1-5+ 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 Fe1-2O1-6- 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 CuIY 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 AlnIx- 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)
| Papers on Refereed Books |
(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)
| Papers on Proceedings Books |
(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
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