Computational Materials and Nanoscience Group


Book Chapters

Growth pattern and size-dependent properties of lead-chalcogenide nanoclusters
Ann F. Gill, William H. Sawyer, Kamron Salavitabar, B. Kiran, and Anil K. Kandalam
Page: 289, Clusters: Structure, Bonding, and Reactivity (2017)
Challenges and Advances in Computational Chemistry and Physics, Volume 23, Springer, ISBN: 978-3-319-48918-6

Publications list


2017

2016

2015

2014

2013

2012

2011
  • Superhalogen Properties of CumCln Clusters: Theory and Experiment
    Y. J. Ko, H. Wang, K. Pradhan, P. Koirala, A. K. Kandalam , K. H. Bowen Jr., and P. Jena
    J. Chem. Phys. 135, 244312 (2011)
  • Photoelectron Spectroscopic Studies of Iron - Pyrene Cluster Anions
    X. Li, K. H. Bowen, Jr., P. Jena, and A. K. Kandalam
    J. Chem. Phys. 135, 204301 (2011)
  • Structural Evolution and Stabilities of Neutral and Anionic Clusters of Lead Sulfide: Joint Anion Photoelectron and Computational Studies
    P. Koirala, B. Kiran, A. K. Kandalam, C. A. Fancher, H. L. de Clercq, X. Li, and K. H. Bowen Jr.
    J. Chem. Phys. 135, 134311 (2011)
  • The discovery of a new class of magnetic superhalogens
    M. M. Wu, H. Wang, Y. J. Ko, Q. Wang, Q. Sun, B. Kiran, A. K. Kandalam, K. H. Bowen Jr., and P. Jena
    Angew. Chem. Int. Ed. (Communication) 50, 2568 (2011)
  • Structures and Photoelectron Spectroscopy of Cun(BO2)m- (n,m = 1-2) Clusters: Observation of Hyperhalogen Behavior
    Y. Feng, H. G. Xu, W. Zheng, H. Zhao, A. K. Kandalam, and P. Jena
    J. Chem. Phys. 134, 094309 (2011)
2010
  • Hyperhalogens: Discovery of a new class of highly electronegative species
    M. Willis, M. Gotz, A. K. Kandalam, G. F. Gantefoer, and P. Jena
    Angew. Chem. Int. Ed. (Communication) 49, 8966 (2010) (VIP paper)
  • Superhalogen Properties of Fluorinated Coinage Metal Clusters
    P. Koirala, M. Willis, B. Kiran, A. K. Kandalam, and P. Jena
    J. Phys. Chem. C 114, 16018 (2010)
    (part of Special Issue: Protected Metallic Clusters, Quantum Wells, and Metallic Nanocrystal Molecules)
  • Chain and Double-Ring Polymeric Structures: Observation of AlnH3n+1- (n=4-8) and Al4H14-
    X. Li, A. Grubisic, K. H. Bowen, A. K. Kandalam, B. Kiran, G. F. Gantefoer, and P. Jena
    J. Chem. Phys. (Communication) 132, 241103 (2010)
  • Origin of the Unusual Properties of Aun(BO2) Clusters
    M. Gotz, M. Willis, A. K. Kandalam, G. Gantefoer, and P. Jena
    ChemPhysChem 11, 853 (2010)
  • Reactivity of neutral and charged B13 Clusters with O2: A Theoretical Study
    William J. Slough, Anil K. Kandalam, and Ravi Pandey
    J. Chem. Phys. 132, 104304 (2010)
2009
  • Origin of Unusual Stability of B12 and B13+ Clusters
    B. Kiran, G. G. Kumar, M. T. Nguyen, A. K. Kandalam, and P. Jena
    InOrg. Chem. (Communication), 48 (21), 9965 (2009)
2008
  • Unique Magnetic coupling between Mn doped Stannaspherenes (Mn@Sn12)
    Anil K. Kandalam, G. Chen, and P. Jena
    Appl. Phys. Lett. 92, 143109 (2008)
  • Photoelectron Spectroscopy and Theoretical Studies of [Com(Pyrene)n]- (m, n = 1-2) Complexes
    Anil K. Kandalam, P. Jena, X. Li, S. N. Eustis, and K. H. Bowen
    J. Chem. Phys. 129, 134308 (2008)
  • Multi-Decker Organometallic Complexes as Hydrogen Storage Materials
    Anil K. Kandalam, B. Kiran, and P. Jena
    J. Phys. Chem. C 112, 6181 (2008)
  • Photoelectron Spectroscopic Study of the Anionic Transition Metal-Organic Complexes, [Fe1,2(COT)]- and [Co(COT)]-
    X. Li, S. N. Eustis, K. H. Bowen, and Anil K. Kandalam
    J. Chem. Phys. 129, 124312 (2008)
  • Photoelectron Spectroscopic Study of Iron-Benzene Cluster Anions
    W. Zheng, S. N. Eustis, X. Li, J. M. Nilles, O. C. Thomas, K. H. Bowen, and Anil K. Kandalam
    Chem. Phys. Lett. 462, 35 (2008)
  • The photoelectron spectroscopic and theoretical studies of Fem(Coronene)n (m = 1-2, n = 1-2) Complexes
    X. Li, S. Eustis, K. H. Bowen, Anil K. Kandalam, and P. Jena
    J. Chem. Phys. 129, 074313 (2008)
2007
  • Oxidation of CO on Fe2O3 Model Surfaces
    Anil K. Kandalam, B. Chatterjee, S. N. Khanna, B. K. Rao, P. Jena, and B. V. Reddy
    Surface Science 601, 4873 (2007)
  • Ground state structures and Photoelectron spectroscopy of [Con-(Coronene)]- Complexes
    Anil K. Kandalam, B. Kiran, P. Jena X. Li, A. Grubisic, and K. H. Bowen
    J. Chem. Phys.
    126, 084306 (2007)
2006
  • Structure and Bonding of Au5M (M = Na, Mg, Al, Si, P, and S) Clusters
    C. Majumder, Anil K. Kandalam, and P. Jena
    Phys. Rev. B 74, 205437 (2006)
    [Virtual Journal of Nanoscale Science & Technology , Vol. 14, Issue 24 (2006)]
  • Hydrogen Storage and the 18 electron rule
    B. Kiran, Anil K. Kandalam, and P. Jena
    J. Chem. Phys. 124, 224703 (2006)
  • Effect of Au coating on the magnetic and structural properties of Fe nano-clusters for use in biomedical applications:
    A density-functional theory study Q. Sun, Anil K. Kandalam, Q. Wang, P. Jena, Y. Kawazoe, and M. Marquez
    Phys. Rev. B 73, 134409 (2006)
  • Ferromagnetism in Al1-xCrxN thin films by Density Functional Calculations Q. Wang, Anil K. Kandalam, Q. Sun, and P. Jena
    Phys. Rev. B 73, 115411 (2006)
    [Virtual Journal of Nanoscale Science & Technology , Vol. 13, Issue 15 (2006)]
  • Structure and Stability of Con(Pyridine)m Clusters: Absence of Metal Inserted Structures
    B. D. Edmonds, A. K. Kandalam, S. N. Khanna, A. Grubisic, X. Li, I. Khanna, and K. H. Bowen
    J. Chem. Phys. 124, 074316(2006)
2005
  • A DFT Study of Structure and Energetics of Fe-Corannulene Complex
    Anil K. Kandalam, Bijan K. Rao, and P. Jena
    J. Phys. Chem. A 109 (41), 9220 (2005)
  • Reexamination of the structure of MoO(O2)2(H2O)(hmpa), hmpa=hexamethylphosphoramide by crystallographic and theoretical means
    C. A. Bayse, A. Jimtaisong, A. K. Kandalam, R. L. Luck, R. Pandey, and M. J. Stevens
    J. Mol. Str. 754, 96 (2005)
2004
  • Equilibrium Geometry and Electron Detachment Energies of Anionic Cr2O4, Cr2O5, and Cr2O6 Clusters
    Kah Chun Lau, Anil K. Kandalam, A. Costales, and Ravindra Pandey
    Chem. Phys. Lett. 393(1-3), 112 (2004)
  • Binding of Butadiene Molecules Mediated by Ni atom and Ni+ ion
    Anil K. Kandalam, Bijan K. Rao, P. Jena, and A. C. Lilly
    J. Phys. Chem. A 108 (24), 5234 (2004)
  • Geometry and Electronic Structure of Vn(Benzene)m Complexes
    Anil K. Kandalam, Bijan K. Rao, P. Jena, and Ravindra Pandey
    J. Chem. Phys. 120 (22), 10414 (2004)
2003
  • Theoretical Study of Neutral and Anionic Group III Nitride Clusters: MnNn (M = Al, Ga, and In; n = 4 - 6)
    Aurora Costales, Anil K. Kandalam, and Ravindra Pandey
    J. Phys. Chem. B 107 , 4508(2003)
2002
  • Lithium-Benzene Sandwich Compounds: A Quantum Chemical Study
    James M. Vollmer, Anil K. Kandalam, and L. A. Curtiss
    J. Phys. Chem. A 106, 9533 (2002)
  • Chemical Bonding in Group III Nitrides
    Aurora Costales, M. A. Blanco, A. M. Pendas, Anil K. Kandalam, and Ravi Pandey
    J. Am. Chem. Soc. 124, 4116 (2002)
  • Theoretical Study of AlnNn, GanNn, and InnNn (n = 4, 5, 6) Clusters
    Anil K. Kandalam, M. A. Blanco, and Ravindra Pandey
    J. Phys. Chem. B 106, 1945 (2002)
  • Theoretical study of Structural and Vibrational properties of (AlP)n, (AlAs)n, (GaP)n, (GaAs)n, (InP)n, and (InAs)n Clusters with n = 1, 2, 3
    Aurora Costales, Anil K. Kandalam, R. Franco, and Ravindra Pandey
    J. Phys. Chem. B 106, 1940 (2002)
  • Theoretical study of Structural and Electronic properties of Methyl-Silsesquioxanes
    R. Franco, Anil K. Kandalam, R. Pandey, and U. C. Pernisz
    J. Phys. Chem. B 106, 1709 (2002)
2001
  • Theoretical Study of Structural and Vibrational Properties of Al3N3, Ga3N3, and In3N3
    Anil K. Kandalam, M. A. Blanco, and Ravindra Pandey
    J. Phys. Chem. B 105, 6080 (2001)
2000
  • First Principles Study of Polyatomic Clusters of AlN, GaN, and InN.2: Chemical Bonding
    A. Costales, Anil K. Kandalam, A. M. Pendas, M. A. Blanco, J. M. Recio, and R. Pandey
    J. Phys. Chem. B 104, 4368 (2000)
  • First Principles Study of Polyatomic Clusters of AlN, GaN, and InN.1: Structure, Stability, Vibrations, and Ionization
    Anil K. Kandalam, Ravindra Pandey, M. A. Blanco, J. M. Recio, and J. Newsam
    J. Phys. Chem. B 104, 4361 (2000)
Conference proceedings
  • Interaction of size-selected gold nanoclusters with dopamine
    Georgia Montone, Eric Herrmann, and A. K. Kandalam
    SPIE Conference Proceedings (in Press: 2016)
    [Proceedings of International Symposium on Clusters and Nanomaterials (ISCAN) 2015]
  • Superhalogen properties of boron-oxide clusters
    Kamron Salavitabar, B. Kiran, and A. K. Kandalam
    SPIE Conference Proceedings (in Press: 2016)
    [Proceedings of International Symposium on Clusters and Nanomaterials (ISCAN) 2015]
  • Size Selected Clusters on Surfaces
    X. Tang, X. Li, Y. Wang, K. Wepasnick, A. Lim, D. H. Fairbrother, K. H. Bowen, T. Mangler, S. Noessner, C. Wolke, M. Grossmann, A. Koop, G. Gantefoer, B. Kiran, and A. K. Kandalam
    Journal of Physics: Conference Series 438, 012005 (2013)
  • Metal-Benzene Complexes with Inserted Metal Atoms and the Possibility of Generating Magnetic Ni-Benzene Clusters
    Anil K. Kandalam N. O. Jones, S. N. Khanna, and P. Jena
    Clusters and Nano-Assemblies: Physical and Biological Systems
    Editors: P. Jena, S. N. Khanna, and B. K. Rao; Page: 341, World Scientific, Singapore (2005)
  • Prediction of Reduction Potentials with Quantum Chemical Method
    N. J. Pennington, J. M. Vollmer, A. K. Kandalam, P. Zapol, L. A. Curtiss, C. Chen, D. R. Vissers, and K. Amine
    Advanced Batteries and Super Capacitors (Proceedings of International Symposium on Lithium Batteries)
    The Electrochemical Society Inc.; Page: 389 (2001)
Edited Conference proceedings

    Materials Issues in a Hydrogen Economy
    World Scientific Publications, Singapore, (2009)
    Editors: P. Jena, A. K. Kandalam, and Q. Sun