Computational Materials and Nanoscience Group

Publications & Conferences

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

2017

• Low Oxidation State Aluminum-containing cluster anions: LAlH^- and LAl_n^- (n = 2 - 4; L = N[Si(Me)₃]₂ ) , X. Zhang, L. Wang, Georgia R. Montone, Ann F. Gill, G. Gantefoer, B. Eichhorn, A. K. Kandalam , and K. H. Bowen, Physical Chemistry Chemical Physics 19, 15541 (2017)

2016

• Low Oxidation State Aluminum-containing cluster anions: Cp*Al_nH^- (n = 1 - 3) , X. Zhang, G. Gantefoer, B. Eichhorn, D. Mayo, W. H. Sawyer, A. F. Gill, A. K. Kandalam , H. Schnockel, and K. H. Bowen, The Journal of Chemical Physics 145, 074305 (2016)

2015

• Superhalogens beget Superhalogens: A case study with (BO₂)_n oligomers , A. K. Kandalam, B. Kiran, P. Jena, S. Pietsch, and G. Gantefoer , Physical Chemistry Chemical Physics (Communication) 17, 26589 (2015)
• Photoelectron spectrum of a polycyclic aromatic nitrogen hetercyclic anion: quinoline , A. M. Buytendyk, Y. Wang, J. D. Graham, A. K. Kandalam, B. Kiran and K. H. Bowen, Molecular Physics 113, 15-16, 2095 (2015)

2014

• Identification of Hyperhalogens in Ag_n(BO₂)_m (n = 1-3, m = 1-2) Clusters: Anion Photoelectron Spectroscopy and Density Functional Calculations , X.-Y. Kong, H.-G. Zhu, P. Koirala, W. Zheng, A. K. Kandalam , and P. Jena, Physical Chemistry Chemical Physics 16, 26067 (2014)
• Photoelectron Spectroscopy of Boron Aluminum Hydride Cluster Anions , H. Wang, X. Zhang, Y. J. Ko, G. F. Gantefoer, K. H. Bowen, X. Li, B. Kiran, and A. K. Kandalam, J. Chem. Phys. 140, 164317 (2014)
• The viability of Aluminum Zintl anion moieties within Aluminum Magnesium Clusters , H. Wang, J. J. Ko, X. Zhang, G. Gantafoer, H. Schnoeckel, B. Eichhorn, P. Jena, B. Kiran, A. K. Kandalam, and K. H. Bowen, J. Chem. Phys. 140, 124309 (2014)
• Aluminum Zintl anion moieties within Sodium Aluminum Clusters , H. Wang, X. Zhang, Y. J. Ko, A. Grubisic, X. Li, G. Gantefoer, H. Schnoeckel, B. Eichhorn, M. S. Lee, P. Jena, A. K. Kandalam, B. Kiran, and K. H. Bowen, J. Chem. Phys. 140, 054301 (2014)

2013

• Electron tunneling characteristics of cubic quantum dot, (PbS)₃₂ , S. K. Gupta, H. He, D. Banyai, A. K. Kandalam, and R. Pandey, J. Chem. Phys. 139, 244307 (2013)
• Anomalous property of Ag(BO₂) Hyperhalogen: Does Spin-Orbit Coupling Matter? , H. Chen, Y. Kong, W. Zheng, J. Yao, A. K. Kandalam, and P. Jena, ChemPhysChem 14, 3303 (2013)
• Electronic and magnetic properties of Manganese and Iron atoms decorated with BO₂ superhalogens , P. Koirala, K. Pradhan, A. K. Kandalam, and P. Jena, J. Phys. Chem. A 117, 1310 (2013)

2012

• Origin of anomalous magnetic behavior of Fe₁₃⁺ cluster , M. Wu, A. K. Kandalam , G. Gutsev, and P. Jena, Phys. Rev. B 86, 174410 (2012)
• Al₆H₁₈: A baby crystal of γ-AlH₃, B. Kiran, A. K. Kandalam , J. Xu, Y. H. Ding, M. Sierka, K. H. Bowen Jr., and H. Schnockel, J. Chem. Phys. 137, 134303 (2012)
• (PbS)₃₂: A baby Crystal , B. Kiran, A. K. Kandalam , R. Rallabandi, P. Koirala, G. Gantefoer, X. Li, Y. Tang, Y. Wang, H. Fairbrother, and K. H. Bowen Jr., J. Chem. Phys. 136, 024317 (2012)
  [Virtual Journal of Nanoscale Science & Technology , Vol. 25, Issue 4 (2012)]

2011

• Superhalogen Properties of Cu_mCl_n 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 Cu_n(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 Al_nH_3n+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 Au_n(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 [Co_m(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, [Fe_1,2(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 Fe_m(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 [Co_n-(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 Al_1-xCr_xN 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 Co_n(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 V_n(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: M_nN_n (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 Al_nN_n, Ga_nN_n, and In_nN_n (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 In₃N_3, 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