For our current research please see our publication list for last six years.

• Metallo-Anti-aromatic Al4Na4 and Al4Na− compounds: A Theoretical Investiga- tion, S. Shetty, D. G. Kanhere, and S. Pal, J. Phys. Chem. A 108, 628, (2004)
• Aromaticity and antiaromaticity of LixAl4 clusters: Ring current patterns versus electron counting R. W. A Havenith, P. W. Fowler, E. Steiner, S. Shetty, D. G. Kanhere, and S. Pal Phys. Chem. Chem. Phys. 6, 285, (2004)
• Why do gallium clusters have a higher melting point than the bulk? S. Chacko, Kavita Joshi, D. G. Kanhere, and S. A. Blundell Phys. Rev. Lett. 92, 135506 (2004)
• Evolution of the structural and bonding properties of Aluminum-Lithium clusters S. Chacko, D. G. Kanhere, and V. V. Paranjape Phys. Rev. A, 70, 023204 (2004)
• Ab initio density-functional study of the equilibrium geometries and the electronic properties of Li10nSnn (n=0-10) clusters Mal-Soon Lee, D. G. Kanhere and Kavita Joshi Phys Rev A; 72, 015201, (2005) DFT.
• First-principles investigation of finite-temperature behavior in small Sodium clus- ters Mal-Soon Lee, S. Chacko, and D. G. Kanhere J Chem Phys 123, 164310 (2005)
•  Structures, energetics, and magnetic properties of NinB clusters with n = 1,12 M. Deshpande, D. G. Kanhere, and R. Pandey Phys. Rev. A 71. 063202 (2005)
• First principles calculations of melting temperatures for free Na clusters S. Chacko, D. G. Kanhere, and S. A. Blundell Phys Rev B 71, 155407 (2005)
• Momentum-space properties from coordinate-space electron density Manoj K. Har- bola, Rajendra R. Zope, Anjali Kshirsagar and Rajeev K. Pathak J. Chem. Phys. 122, 204110 (2005).
• Intercluster reactivity of metalloaromatic and antiaromatic compounds and Their Applications in molecular electronics: A Theoretical Investigation Sharan Shetty, Rahul Kar, D. G. Kanhere, Sourav Pal J Phys Chemi A, 110, 252-256 (2006)
• Structural and electronic properties of neutral and ionic GanOn M. Deshpande, D. G. Kanhere, and R. Pandey J. Phys. Chem. A, 110, 3812 (2006)
• Size-sensitive melting characteristics of gallium clusters: Comparison of experiment and theory for Ga17+ and Ga20+ Saiaja Krishnamurty, S. Chacko, D. G. Kanhere, G. A. Breaux, C. M. Neal, and M. F. Jarrold Phys Rev B 73, 045406 , (2006)
• Finite-temperature behavior of small silicon and Tin clusters: an ab initio molecular- dynamics study Sailaja Krishnamurty, Kavita Joshi, D. G. Kanhere S. A. Blundell Phys. Rev. B, 73, 045419, (2006)
•  ‘Magic Melters’ have Geometrical origin Kavita Joshi, Sailaja Krishnamurty, and D. G. Kanhere Phys. Rev. Lett., 96, 135703 (2006)
• Geometry, electronic properties, and thermodynamics of pure and Al-doped Li clus- ters Mal-Soon Lee, S. Gowtham, Haiying He, Kah-Chun Lau, Lin Pan, and D. G. Kanhere Phys. Rev. B, 74, 245412 (2006)
• Structure, electronic properties, and magnetic transition in manganese clusters Mukul Kabir, Abhijit Mookerjee, and D. G. Kanhere Phys Rev B, 73, 224439 (2006)
• Large magnetic moments and anomalous exchange coupling in As-doped Mn clus- ters Mukul Kabir, D. G. Kanhere, and Abhijit Mookerjee Phys Rev B, 73, 075210 (2006)
• Structural, Electronic, and Bonding Properties of Zeolite Sn-Beta: A Periodic Den- sity Functional Theory Study Sharan Shetty, Sourav Pal, Dilip G. Kanhere, Annick Goursot Chem - A Eur J 12, 2, 518-523, (2006)
•  A quantitative and qualitative study of the resonance assisted double proton trans- fer in formic acid dimer Sharan Shetty, Pal S, Kanhere D. G., Goursot A Ind. J. Chem. A. 45, 202, (2006)
• Electronic structure of diluted magnetic semiconductor Ga1−xMnxN and Ga1−xCrxN Nandan Tandon, G.P. Das, and Anjali Kshirsagar J. Phys. : Condens. Matter 18, 9245 (2006).
• Density functional investigation of the interaction of acetone with small gold clus- ters Ghazal S. Shafai, Sharan Shetty, Sailaja Krishnamurty, Vaishali Shah, D. G. Kanhere J. Chem. Phys. 126, 014704 (2007)
• Dopant-induced stabilization of silicon clusters at finite temperature Shahab Zorri- asatein, Kavita Joshi and D. G. Kanhere Phys. Rev. B 75, 045117 (2007)
• Effects of geometric and electronic structure on the finite temperature behavior of Na58, Na57, and Na55 clusters Mal–Soon Lee and D. G. Kanhere Phys. Rev. B 75, 125427 (2007)
• Emergence of noncollinear magnetic ordering in small magnetic clusters Mn-n and As@Mn-n M. Kabir, D. G. Kanhere and A Mookerjee Phys. Rev. B 75, 214433 (2007)
• Density functional analysis of the structural evolution of Ga-n (n=30-55) clusters and its influence on the melting characteristics S. Krishnamurty, K. Joshi, S. Zor- riasatein and D. G. kanhere J. Chem. Phys. 127, 054308 (2007)
• Electronic structure of many-electron square-well quantum dots with and without an attractive impurity: Spin-density-functional theory. Pujari Bhalchandra, Joshi Kavita, Kanhere D. G. and Blundell S. Phys. Rev. B 76, 085340 (2007)
• Publisher’s Note: Emergence of noncollinear magnetic ordering in small magnetic clusters: Mn-n and As@Mn-n (vol 75,art no 214433, 2007) M. Kabir, D. G. Kanhere and A Mookerjee Phys. Rev. B 76, 019901 (2007)
• Electronic structure of spherical quantum dots using coupled cluster method I. Heidari, Sourav Pal, Pujari Bhalchandra, and D. G. Kanhere J. Chem. Phys. 127, 114708 (2007).
• Melting of Aluminum Cluster Cations with 31−48 Atoms: Experiment and Theory C. M. Neal, A. K. Starace,M. F. Jarrold, K. Joshi, S. Krishnamurty and D. G. Kanhere J. Phys. Chem. C 111, 17788 (2007)
• Electronic structures, equilibrium geometries, and finite temperature properties of Na-n (n=39-55) from first principles Shahab Zorriasatein, Mal-Soon Lee, and D. G. Kanhere Phys. Rev. B 76, 165414 (2007).
• Ab Initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au19 and Au20 Clusters Krishnamurty, S.; Shafai, G. S.; Kanhere, D. G.; Soule de Bas, B.; Ford, M. J. J. Phys. Chem. A.; (Article); 2007; 111(42); 10769-10775
• Equilibrium geometries, electronic structure, and magnetic properties of Ni-nSn clusters (n=1-12) M. D. Deshpande, S. Roy and D. G. Kanhere Phys. Rev. B 76, 195423 (2007).
• Thermodynamics of carbon-doped Al and Ga clusters: Ab initio molecular dynam- ics simulations P. Chandrachud, K. Joshi and D. G. Kanhere Phys. Rev. B 76, 235423 (2007).
• Ab initio calculations of the structural and electronic properties of CdTe clusters Somesh K. Bhattacharya and Anjali Kshirsagar Phys. Rev. B 75, 035402 (2007).
• Adsoption of molecular hydrogen and hydrogen sulphied on Au clusters Hagos W.Ghebriel and Anjali Kshirsagar J. Chem. Phys. 126, 244705 (2007). 36. How cationic gold clusters respond to a single sulfur atom Hagos W.Ghebriel and Anjali Kshirsagar J. Chem. Phys. 127, 224708 (2007).
• A comparative study of structural, acidic and hydrophilic properties of Sn-BEA with Ti-BEA using periodic density functional theory S. Shetty, B. S. Kulkarni, D. G. Kanhere, A. Goursot and Sourav Pal J. Phys. Chem. B 112, 2573 (2008).
• The effects of electronic structure and charged state on thermodynamic properties: An ab initio molecular dynamics investigations on neutral and charged clusters of Na39, Na40, and Na41 Seyed Mohammad Ghazi, Mal-Soon Lee, and D. G. Kanhere Journal of Chemical Physics 128, 104701 (2008).
• Density functional investigations of electronics structure and dehydrogenation re- actions of Al- and Si-substituted magnesium hydride T. Kelkar, S. Pal and D. G. Kanhere ChemPhysChem 9, 928 (2008).
• First principles calculations of thermal, equations of state and thermodynamical properties of MgH2 at finite temperatures T. Kelkar, D. G. Kanhere and S. Pal Computational Materials Science 42, 510 (2008).
• Electronic and structural investigations of gold clusters doped with copper: Aun- 1Cu- (n=13-19) S. Zorriasatein, K. Joshi and D. G. Kanhere J. Chem. Phys. 128, 184314 (2008).
• Far-infrared absorption of water clusters by first-principles molecular dynamics Mal- Soon Lee, F. Baletto, D. G. Kanhere and S. Scandolo J. Chem. Phys. 128, 214506 (2008).
• Impurity effects on the electronic structure of square quantum dots: A full configuration- interaction study B. S. Pujari, K. Joshi, D. G. Kanhere and S. A. Blundell Phys. Rev. B 78, 125414 (2008).
• Empirical pseudo-potential studies on electronic structure of semiconducting quan- tum dots Anjali Kshirsagar and Neelesh Kumbhojkar Bull. Mater. Sc. 31, 297 (2008); Special issue on Nanoscience and Nanotechnology.
• Passivation of CdTe clusters : A first principle study Somesh K. Bhattacharya and Anjali Kshirsagar Eur. Phys. J. D 48, 355 (2008).
• Electronic structure of GaN codoped with Mn and Cr Nandan Tandon, G.P. Das, and Anjali Kshirsagar Phys. Rev. B 77, 205206 (2008).
• ECR plasma assisted deposition of zinc nanowires V.S. Purohit, S. Dey, Somesh Kr. Bhattacharya, Anjali Kshirsagar, C.V. Dharmadhikari and S.V. Bhoraskar Nucl. Inst. Methods in Phys. Res. B 266, 4980 (2008).
• Building Clusters Atom-by-Atom: From Local Order to Global Order S. M. Ghazi, S. Zorriasatein and D. G. Kanhere J. Phys. Chem. A 113, 2659 (2009).
• Stability of gold cages (Au-16 and Au-17) at finite temperature P. Chandrachud, K. Joshi, S. Krishnamurty and D. G. Kanhere Pramana-Journal of Physics 72, 845 (2009).
• Enhanced magnetic moment in Fe-doped Pdn clusters (n = 1–13): a density func- tional study S. Barman, D. G. Kanhere and G. P. Das J. Phys.: Condens. Matter 21, 396001 (2009).
• Electronic structure and magnetic properties of Ni3nAln clusters V. Shah and D. G. Kanhere Phys. Rev. B 80, 125419 (2009).
• Structures, energetics and magnetic properties of (NiSn)n clusters with n = 1–6 V. H. Shewale, M. D. Deshpande and D. G. Kanhere Pramana-Journal of Physics 73, 699 (2009).
• Density Functional Investigations of Defect-Induced Mid-Gap States in Graphane B. S. Pujari and D. G. Kanhere J. Phys. Chem. C 113, 21063 (2009).
• Ferromagnetism in Carbon-Doped Zinc Oxide Systems B. J. Nagare, Sajeev Chacko and D. G. Kanhere J. Phys. Chem. A, 114 (7), pp 2689–2696 (2010)
• Transferable orthogonal tight-binding parameters for ZnS and CdS Somesh Kr Bhattacharya, Prajakta A. Deodhar, Ranjani Viswanatha and Anjali Kshirsagar J. Phys.: Condens. Matter 22 295304 (2010).
• A systematic study of electronic structure from graphene to graphane P. Chan- drachud, B. S. Pujari, S. Haldar, B. Sanyal and D. G. Kanhere J. Phys.: Condens. Matter 22 465502 (2010)