Papers on Refereed Books
3) Magnetic Anisotropy Energy of Transition Metal Alloy Clusters
N.M.R. Hoque, T. Baruah, J.U. Reveles, R.R. Zope
Cluster: Structure, Bonding and Reactivity
Book Series: Challenges and Advances in Computational Chemistry and Physics 23, 269-288 (2017).
2) 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).
1) 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 Refereed Journals (h-index = 27)
(2025)
76) Honor Culture as an Explanation for School Violence
J. U. Reveles
Education and Urban Society 2025, 57(X), Article XXXX.
Open access: https://journals.sagepub.com/eprint/PTQJPCXDBV4NUMRGJAVU/full
75) Transformation of 1D/2D High-Surface-Area Hierarchical Titanium Sulfate Structures to Stable, Morphology-Preserving Titania with Tailored Properties
K. Sowards, J. Reveles, H. Medina.
Small Methods 2025, 9, 2500168.
Open access.
(2024)
74) Using Algebra to Explore Population Genetics in Lactose Tolerance
J. U. Reveles.
Yale National Initiative, Yale-New Haven Teachers Institute, 2024. Curriculum Unit 24.05.06
(2023)
72) Division of Fractions in Algebra, from Real-Life Applications to Abstract Equations
J. U. Reveles.
Yale National Initiative, Yale-New Haven Teachers Institute, 2023. Curriculum Unit 23.03.06
(2022)
71) Development of Diketopyrrolopyrrole-based Donor-Acceptor Oligomers Using Direct Arylation Polymerization: Non-linear and Ultrafast Optical Analysis, and Their Application in Ternary Organic Solar Cells
J. Rodríguez-Rea, M. Güizado-Rodríguez, J.-L. Maldonado, G. Ramos-Ortiz, J.U. Reveles, C. Silva, V. Barba, E.M. Saucedo-Salazar, M.T. Rodríguez Hernández.
Optical Materials 2022, 134(A), 113167.
70) Synthesis of Donor–Acceptor Copolymers Derived from Diketopyrrolopyrrole and Fluorene via Eco-Friendly Direct Arylation: Nonlinear Optical Properties, Transient Absorption Spectroscopy, and Theoretical Modeling
J. Rodríguez-Rea, M. Güizado-Rodríguez, J.-L. Maldonado, G. Ramos-Ortiz, J.U. Reveles, C. Silva, V. Barba, E.M. Saucedo-Salazar, M.T. Rodríguez Hernández
(2021)
69) Ion Mobility Spectrometry Characterization of the Intermediate Hydrogen-Containing Gold Cluster Au7(PPh3)7H52+
M.R. Ligare, K.A. Morrison, M.A. Hewitt, J.U. Reveles, N. Govind, H. Hernandez, E.S. Baker, B.H. Clowers, J. Laskin, and G.E. Johnson
J. Phys. Chem. Lett. 2021, 12, 10, 2502–2508
(2020)
68) Eco-friendly synthesis of regioregular poly(3-hexylthiophene) by direct arylation polymerization: analysis of the properties that determine its performance in BHJ solar cells.
M. Rangel, M. Güizado-Rodríguez, J.L. Maldonado, R. Olayo-Valles, V. Barba, J.U. Reveles
(2019)
67) Influence of Inter-Ligand Interactions and Core Charge Distribution on Gold Cluster Stability: Enthalpy vs Entropy.
M. Ligare, J.U. Reveles, N. Govind, G. Johnson, J. Laskin
J. Phys. Chem. C 123(40), 24899-24911, 2019.
66) Ab Initio Molecular Dynamics Investigation of the Electronic and Structural Stability of Anionic O2-(H2O)n, n= 1-16 Clusters.
N. Gregory, J.U. Reveles, J. Bly, T. Luong
J. Phys. Chem. A. 123(34), 7528-7535, 2019.
(2018)
65) Molecular Dynamics and Electronic Structure Study of Neutral, Cationic and Anionic (Fe3O4)1-5 Clusters
R. Mejia-Olvera, J.U. Reveles, S.M. Pacheco-Ortiz, J. Santoyo-Salazar
Chem. Phys. Lett., 706, 494-500, (2018).
(2017)
64) Diels-Alder addition to H2O@C-60 an electronic and structural study
J.U. Reveles, G. KC, T. Baruah, R.R. Zope
Chem. Phys. Lett., 685, 198-204 (2017).
63) Hydrogen storage in bimetallic Ti-Al sub-nanoclusters supported on graphene
C.M. Ramos-Castillo, J.U. Reveles, M.E. Cifuentes-Quintal, R. Zope, R. de Coss
Phys. Chem. Chem. Phys. 19(31), 21174-21184 (2017).
62) Electronic and Structural Study of ZnxSx [x=12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures
S. Bhusal, J.A.R. Lopez, J.U. Reveles, T. Baruah, R.R. Zope
J. Phys. Chem. A, 121(18), 3486-3493 (2017).
(2016)
61) Electronic and Structural Properties of C60 and Sc3N@C80 Supported on Graphene Nanoflakes
J.U. Reveles, N.N. Karle, T. Baruah, R.R. Zope
J. Phys. Chem. C, 120(45), 26083-26092 (2016).
60) Water inhibits CO oxidation on gold cations in the gas phase. Structures and binding energies of the sequential addition of CO, H2O, O2, and N2 onto Au+
J.U. Reveles, K.M. Saoud, M.S. El-Shall, M. Samy
Phys. Chem. Chem. Phys. 18(41), 28606-28616 (2016).
59) Ti4- and Ni4-Doped Defective Graphene Nanoplatelets as Efficient Materials for Hydrogen Storage
C.M. Ramos, J.U. Reveles, M.E. Cifuentes-Quintal, R. Zope, R. de Coss
J. Phys. Chem. C, 120(9), 5001-5009 (2016).
(2015)
58) Palladium Clusters Supported on Graphene Monovacancies for Hydrogen Storage
C.M. Ramos, J.U. Reveles, R.R. Zope, R. de Coss
J. Phys. Chem. C, 119(15), 8402-8409 (2015).
57) Al12Cu Superatom as Stable Building Block of Ionic Salts
J.U. Reveles, T. Baruah, R.R. Zope
J. Phys. Chem. C, 119 (9), 5129-5137 (2015).
(2014)
56) FeO2/MgO(100) supported cluster: Computational pursual for a low-cost and low-temperature CO nanocatalyst
A.Y. Zamora, J.U. Reveles, R. Mejia-Olvera, T. Baruah, R.R. Zope
Chem. Phys. Lett., 612, 117-123 (2014).
(2013)
55) High Magnetic Moments on Binary Ytrium-Alkali Superatoms
H. Gonzalez-Ramirez, J.U. Reveles, and Z. Gomez-Sandoval
Chem. Phys. Lett., 583(17), 97-102 (2013).
54) Robust Magnetic Moments on Impurities in Metallic Clusters: Localized Magnetic States in Superatoms
V.M. Medel, J.U. Reveles, M.F. Islam, and S.N. Khanna
J. Phys. Chem. A, 117(20), 4297-4303 (2013).
53) On the Existence of Designer Magnetic Superatoms
Z. Xinxing, W. Yi, W. Haopeng, L. Alane, G. Gerd, H.B. Kit, J.U. Reveles, and S.N. Khanna
J. Am. Chem. Soc., 135, 4856-4861 (2013).
(2012)
52) Spin Accommodation and Reactivity of Silver Clusters with Oxygen: The Enhanced Stability of Ag13-
Z.Luo, G. Gamboa, J. Smith, A.C. Reber, J.U. Reveles, S.N. Khanna, and A.W. Castleman, Jr.
J. Am. Chem. Soc., 134, 18973 (2012).
51) Magnetism of Electrons in Superatoms
V.M. Medel, J.U. Reveles, and S.N. Khanna
J. Appl. Phys., 112, 064313 (2012).
50) Metallic and molecular orbital concepts in XMg8 clusters, X=Be-F
V.M. Medel, A.C. Reber, J.U. Reveles, and S.N. Khanna
J. Chem. Phys., 136, 134311 (2012).
49) Structural changes of Pd13 upon charging and oxidation/reduction
J.U. Reveles, A.M. Koster, P. Calaminici, and S.N. Khanna
J. Chem. Phys., 136, 114505 (2012).
48) Shell magnetism in transition metal doped calcium superatom
V. Chauhan, V.M. Medel, J.U. Reveles, S.N. Khanna, and P. Sen
Chem. Phys. Lett., 528, 39-43 (2012).
47) Nature of the bonding, surface relaxation and charge transfer of Au dimers on an MgO(100) surface
C. Quintanar, R. Caballero, J.U. Reveles, and S.N. Khanna
Rev. Mex. Phys., 58, 77-85 (2012).
(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) 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).
44) 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).
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
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.
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)
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 Proceedings Books
(2017)
2) Mn5: High-Spin Structures and Energetics
J.U. Reveles, D.D. Shillady, C. Trindle
Conference: 9th International Symposium on Clusters and Nanomaterials (ISCAN)
Book Series: Proceedings of SPIE, 10174, UNSP 1017406-1 (2017).
(2006)
1) 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