List of Publications/Preprints :

Electron momentum distribution in nickel and copper employing renormalized free atom model
J. Phys. F. (Metal Physics), 5, 1146 (1975)

Electron momentum distribution in Palladium
Phys. Letts. 53A, 67 (1975)

Systematics of the electron momentum distribution in 3d transition metals
J. Phys. F: Metal Phys. 7, 2603 (1977)

Electron momentum distribution and Compton profiles of Ag
Phys. Status Sol. (b) 105, 715 (1981)

Compton Profile for Neon and Argon from X wave functions
J. Phys B13, 3075 (1980)

A linear approximation in self consistent density functional calculations for atomic clusters
Phys. Letts. 94A, 139 (1983)

Total energy of Al within the neutral pseudoatom model
Phys. Rev. B28, 3582 (1983)

Locally averaged Compton profiles of Al
Solid State Commun. 48, 619 (1983)

Applications of Slater's transition state theory to the core level binding energies of some simple metals in atom in Jellium model
Phys. Letts. 100A, 204 (1984)

Self interaction corrected density functional calculation of the core level binding energies for simple metals, Mg and Al
Solid State Commun. 51, 897 (1984)

Self interaction corrected Compton profile of Ne and Ar
Phys. B17, 3003 (1984)

Calculation of Xray photo emission shifts for some metallic elements using Slater's transition state theory
Phys. Status. Solidi (b) 125, K143 (1984)

Electronic structure of some heteronuclear diatomic molecules in local density approximation
J. Chem. Phys. 82, 868 (1985)

Electron momentum distribution in Pd and Pd H
Phys. Rev. B13, 6415 (1985)

Exchange correlation potentials for spin polarized systems at finite temperatures
Phys. Rev. A33, 490 (1986)

Two photon momentum density and angular correlation of positron annihilation radiation in Pd and PdH
Phys. Rev. B34, 853 (1986)

Electronic and magnetic properties of Mn in Aluminum
Phys. Rev. B36, 9263 (1987)

Slater transition state calculation of Auger energies of simple metals using atom in Jellium model
Solid state Commun. 60, 935 (1986)

Positron annihilation from Fcenters of alkali halides crystals
Phys. Rev. B35, 3121 (1987)

Polarization induced pairing in high temperature superconductors, J. Callaway
Phys. Rev. B36, 7141 (1987)

Periodic Anderson model for four site clusters
Phys. Rev. B35, 5013 (1987)

Effect of different density functionals on the core level binding energies in some simple metals
Phys. Letts. A126, 127 (1987)

X_{α}approach to the atom in Jellium model
Solid State Commun. 11, 1189 (1988)

Cluster simulation of lattice Anderson model
Phys. Rev. B38, 2583 (1988)

Calculation of electronic properties of some solids using nonlocal density approximation
J. Phys. F (letters) (1988)

Compton profiles of palladium
Phys. Rev. B 37, 6821 (1988)

Anisotropies of Compton profiles in Nickel
Phys. Rev. B38, 12653 (1988)

Self consistent LCGO calculation of positron annihilation in Copper
Phys. Letts. A133, 521 (1988)

Two component density functional theory of positron negative ion binding
Chem. Phys. Letts. 160, 526 (1989)

Electron momentum distribution in 3d metals: I Copper
Pramana 34 ,33 (1988)

Pairing interaction in CuO clusters
J. Phys.: Cond. Matter 1, 9051 (1989)

Small cluster calculations for simple and extended Hubbard model
Phys. Rev. B 42, 465 (1990)

Pairing in finite cluster models
Physica B 163, issue 13, p127128(1990)

A simulated annealing based algorithm for eigenvalue problems
Comp. Phys. Commun. 67, 8 (1991)

Calculation of spin dependent momentum distribution in iron
J. Phys.: Condensed. Matter 3, 1113 (1991)

Magnetic Compton profiles of ferromagnetic Ni
J. Phys.: Condensed. Matter 3, 3311, (1991)

Configuration interaction technique for Hubbard clusters
Solid State Commun. 77, 613 (1991)

An iterative eigenvalue algorithm to find lowest eigenvalues using data parallelism on transputer network
Symposium proceedings, super computing symposium 91, Univ. of New Brunswick, Canada, 1991

Role of redox ions and apex oxygen in high T_{c} superconductivity
Bul.Mat.Research 14 1079 (1991)

Calculation of momentum distribution in paramagnetic Chromium: Compton Scattering and Positron Annihilation
J. Phys.: Condensed Matter, 4, 8975 (1992)

Xray form factors and Compton profiles for some solids derived using an atom in Jellium vacancy model
J. Phys.: Condensed. Matter 4, 5173 (1992)

Momentum distribution in Vanadium
Phys. Rev. B46, 7857 (1992)

Small cluster studies of lattice Anderson model
J. Appl. Physics 73, 5406 (1993)

Spincharge separation in two dimensionsa numerical study
Phys. Rev. B48, 10563 (1993)

Ab initio pseudopotentials from atominJellium calculations
J. Phys.: Condensed. Matter 5 L487 (1993)

Approach to the Electronic Structure of antiferromagntes
J. Appl. Phys. 75 7024 (1994)

A Band Model of antiferromagnetism
Phy. Rev. B 49 12823 (1994)

Ab inito molecular dynamics via density based energy functionals
J. Phys. Cond. Matter 10773 (1994).

Superconducting gap nodal surface and the Fermi surface: Their partial overlap in cuprates
Modern Phys. Letters 19,1243 (1995)

Wavefunction renormalization of one hole in strongly correlated system
Modern Phys. Letters 9,1685 (1995)

Ground state geometries and energetics of Al_{n}Li (n=1,13) clusters using ab initio density based molecular dynamics
Chem. Phys. Letters , 515 (1996).

Cohesive, electronic and magnetic properties of transition metal aluminides FeAl, NiAl and CoAl
J.Phys Cond Matter , 6019 (1995)

Ab initio Molecular dynamics using density based energy functionals
Phys. Rev. ,2126 (1996)

Ground state geometries and stability of some Li_{n}Al_{m} clusters investigated using density based ab initio molecular dynamics
J.Phys Cond Matter, L253,(1996)

Ab initio molecular dynamics investigation of Li_{n}Al_{n} clusters
J.Phys. Cond.Matter , 1997.

Numerical simulations of strongly correlated systems: an impurity in one dimension
Indian Journal of Pure and Applied Physics, 665 (1997)

Structure and stability of Al doped Na clusters , Na_{n}Al (n= 1,10)
Phys Rev. A 57,4522 (1998)

Density based molecular dynamics study of melting in a finite size cluster : Al_{13}
J. Phys.(Cond. Mat), 10,3309 (1998)

Surface coverage Studies of the Al_{13} icosahedron by Li using density based molecular dynamics
Eur. Phys. J. D., 4, 89 (1998)

Static and dynamical properties of a single impurity in a strongly correlated host
International Journal of Modern Physics B, 7, 807 (1999)

Ground state geometries and stability of Na _{n}Mg (n=112) clusters using ab initio molecular dynamics,
Eur. Phys. Journal D, 6, 495(1999).

Clustering behavior in Bimetallic Clusters: a density functional theory based molecular dynamic study
Chem. Phys. Lett., 311, 62 (1999)

Electronic structure of spinel oxides: zinc aluminate and zinc gallate
J. Phys. Condes. Matter, 11 , 3635 (1999)

Ground state geometries and stability of impurity doped clusters :Li_{n}Be, Li_{n} Mg (n=1,12)
Phys. Rev. A 62 , 63202 (2000)

Ab initio linear scaling method for electronic structure calculations via local scaling transformations
Phys. Rev. A 62, 065201 (2000)

Density functional study of electronic structure and related properties of Aluminum doped Sodium clusters.
Phys Rev A 63, 043202 (2001)

Density functional study of electronic structure and related properties of Aluminum doped Sodium clusters.
J. Chem. Phys. 115, 2104 (2001)

Topological study of charge densities of impurity doped small Li clusters
Phys Rev A 63, 63202 (2001)

Model dependence of the thermodynamic properties of Na_{8} and Na_{20} clusters studied with ab initio electronic structure methods
Phys. Rev. B, 64, 045408 (2001)

Density functional study of structural and electronic properties of Na_{n} Mg (1 ≤ n ≤ 12) clusters
J. Chem. Phys. 115, 2109 (2001)

Structural and electronic properties of Aluminumbased binary clusters
Phys. Rev. B 64, 155409 (2001)

Density functional investigation of the size dependence of the electronic structure of mixed AluminumSodium clusters
Phys. Rev. B, 65, 085402 (2002)

Density functional study of structural and electronic properties of Na_{n}Li and Li_{n}Na (n = 112) clusters
Phys Rev A, 65, 033202 (2002)

Ground state geometries and optical properties of Na _{8} Li_{x} (x=08) clusters
Phys Rev A, 65, 053204 (2002)

Ab initio investigation of electronic structure, equilibruim geometries, and finite temperature behavior of Sndoped Li_{n} clusters
Phys. Rev. A, 65, 043203 (2002)

Abnormally high melting temperature of the Sn_{10} cluster
Phys. Rev. B, 66, 155329 (2002)

Thermodynamics of Tin clusters
Phys. Rev. B, 67, 235413 (2003)

Ab initio density functional investigation of B_{24} clusters: Rings, tubes, planes, and cages
Phys. Rev. B, 68, 035414 (2003)

A study of electronic and bonding properties of Sn doped Li_{n} clusters and Aluminum based binary clusters through electron localization function
J. Chem. Phys. 118, 7288 (2003)

Ab initio absorption spectra of Al_{n} (n=213) clusters
Phys. Rev. B, 68, 035428 (2003)

Finite temperature behavior of impurity doped Lithium clusters, Li_{6} Sn
J. Chem. Phys., 119, 12301, (2003)

MetalloAntiaromatic Al_{4} Na_{4} and Al_{4} Na^{} compounds: A Theoretical Investigation
J. Phys. Chem. A 108, 628, (2004)

Aromaticity and antiaromaticity of Li_{x} Al_{4} clusters: Ring current patterns versus electron counting
Phys. Chem. Chem. Phys. 6, 285, (2004)

Why do gallium clusters have a higher melting point than the bulk?
Phys. Rev. Lett. 92, 135506 (2004)

Evolution of the structural and bonding properties of AluminumLithium clusters
Phys. Rev. A, 70, 023204 (2004)

Ab initio densityfunctional study of the equilibrium geometries and the electronic properties of Li_{10n} Sn_{n} (n=010) clusters
Phys Rev A; 72, 015201, (2005)

Firstprinciples investigation of finitetemperature behavior in small Sodium clusters
J Chem Phys 123, 164310 (2005)

Structures, energetics, and magnetic properties of Ni_{n} B clusters with n = 1,12
Phys. Rev. A 71. 063202 (2005)

First principles calculations of melting temperatures for free Na clusters
Phys Rev B 71, 155407 (2005)

Intercluster reactivity of metalloaromatic and antiaromatic compounds and Their Applications in molecular electronics: A Theoretical Investigation
J Phys Chemi A, 110, 252256 (2006)

Structural and electronic properties of neutral and ionic Ga_{n}O_{n}
J. Phys. Chem. A, 110, 3812 (2006)

Sizesensitive melting characteristics of gallium clusters: Comparison of experiment and theory for Ga_{17}^{+} and Ga_{20}^{+}
Phys Rev B 73, 045406 , (2006)

Finitetemperature behavior of small silicon and Tin clusters: an ab initio moleculardynamics study
Phys. Rev. B, 73, 045419, (2006)

`Magic Melters' have Geometrical origin
Phys. Rev. Lett., 96, 135703 (2006)

Geometry, electronic properties, and thermodynamics of pure and Aldoped Li clusters
Phys. Rev. B, 74, 245412 (2006)

Structure, electronic properties, and magnetic transition in manganese clusters
Phys Rev B, 73, 224439 (2006)

Large magnetic moments and anomalous exchange coupling in Asdoped Mn clusters
Phys Rev B, 73, 075210 (2006)

Structural, Electronic, and Bonding Properties of Zeolite SnBeta: A Periodic Density Functional Theory Study
Chem  A Eur J 12, 2, 518523, (2006)

A quantitative and qualitative study of the resonance assisted double proton transfer in formic acid dimer
Ind. J. Chem. A. 45, 202, (2006)

Density functional investigation of the interaction of acetone with small gold clusters
J. Chem. Phys. 126, 014704 (2007)

Dopantinduced stabilization of silicon clusters at finite temperature
Phys. Rev. B 75, 045117 (2007)

Effects of geometric and electronic structure on the finite temperature behavior of Na_{58}, Na_{57}, and Na_{55} clusters
Phys. Rev. B 75, 125427 (2007)

Emergence of noncollinear magnetic ordering in small magnetic clusters Mnn and As@Mnn
Phys. Rev. B 75, 214433 (2007)

Density functional analysis of the structural evolution of Gan (n=3055) clusters and its influence on the melting characteristics
J. Chem. Phys. 127, 054308 (2007)

Electronic structure of manyelectron squarewell quantum dots with and without an attractive impurity: Spindensityfunctional theory.
Phys. Rev. B 76, 085340 (2007)

Publisher's Note: Emergence of noncollinear magnetic ordering in small magnetic clusters: Mnn and As@Mnn (vol 75,art no 214433, 2007)
Phys. Rev. B 76, 019901 (2007)

Electronic structure of spherical quantum dots using coupled cluster method
J. Chem. Phys. 127, 114708 (2007).

Melting of Aluminum Cluster Cations with 31−48 Atoms: Experiment and Theory
J. Phys. Chem. C 111, 17788 (2007)

Electronic structures, equilibrium geometries, and finite temperature properties of Na_{n} (n=3955) from first principles
Phys. Rev. B 76, 165414 (2007).
Ab Initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au_{19} and Au_{20} Clusters
J. Phys. Chem. A.; (Article); 2007; 111(42); 1076910775
Equilibrium geometries, electronic structure, and magnetic properties of Ni_{n}Sn clusters (n=112)
Phys. Rev. B 76, 195423 (2007).

Thermodynamics of carbondoped Al and Ga clusters: Ab initio molecular dynamics simulations
Phys. Rev. B 76, 235423 (2007).

A comparative study of structural, acidic and hydrophilic properties of SnBEA with TiBEA using periodic density functional theory
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 Na_{39}, Na_{40}, and Na_{41}
Journal of Chemical Physics 128, 104701 (2008).
Density functional investigations of electronics structure and dehydrogenation reactions of Al and Sisubstituted magnesium hydride
ChemPhysChem 9, 928 (2008).
First principles calculations of thermal, equations of state and thermodynamical properties of MgH_{2} at finite temperatures
Computational Materials Science 42, 510 (2008).
Electronic and structural investigations of gold clusters doped with copper: Au_{n1}Cu^{} (n=1319)
J. Chem. Phys. 128, 184314 (2008).
Farinfrared absorption of water clusters by firstprinciples molecular dynamics
J. Chem. Phys. 128, 214506 (2008).
Impurity effects on the electronic structure of square quantum dots: A full configurationinteraction study
Phys. Rev. B 78, 125414 (2008).
Building Clusters AtombyAtom: From Local Order to Global Order
J. Phys. Chem. A 113, 2659 (2009).
Stability of gold cages (Au16 and Au17) at finite temperature
PramanaJournal of Physics 72, 845 (2009).
Enhanced magnetic moment in Fedoped Pd_{n} clusters (n = 1–13): a density functional study
J. Phys.: Condens. Matter 21, 396001 (2009).
Electronic structure and magnetic properties of Ni_{3n}Al_{n} clusters
Phys. Rev. B 80, 125419 (2009).
Structures, energetics and magnetic properties of (NiSn)_{n} clusters with n = 1–6
PramanaJournal of Physics 73, 699 (2009).
Density Functional Investigations of DefectInduced MidGap States in Graphane
J. Phys. Chem. C 113, 21063 (2009).
Year 2010 onwards
Ferromagnetism in CarbonDoped Zinc Oxide Systems
J. Phys. Chem. A, 114 (7), pp 2689–2696 (2010)
A systematic study of electronic structure from graphene to graphane
J. Phys.: Condens. Matter 22 465502 (2010)
Publications in edited books, conference, proceedings, etc.
 Anisotropic of the position angular correlation of Ni and Cu, D. G. Kanhere and R. M. Singru, Presented at Fourth International Conference on Positron Annihilation, Denmark, August 1976.
 Two component density functional theory of positron annihilation, in ``Electronic Band Structure and its Applications", ed. M. Yussouf, SpringerVerlag, Vol. 283 (1987).
 Periodic Anderson model for small clusters, P. K. Misra, D. G. Kanhere and J. Callaway, in ``Physics and Chemistry of Small Clusters", ed. P. Jena et al., Plenum (1987).
 Periodic Anderson model for small clusters, P. K. Misra, J. Callaway and D. G. Kanhere in ``Current Trends in Physics of Materials," ed. M. Yussouf, World Scientiﬁc (1987).
 Studies on model Hamiltonians on ﬁnite clusters, J. Callaway, D. P. Chen, Q. Li, D. G. Kanhere and P. K. Misra, in “Quantum Simulations of Condensed Matter Phenomenon,” World Scientiﬁc.
 Parallelization of hybrid MDSA based interactive algorithm for eigenvalue problems on transputer network, Akshara Bhoite and D. G. Kanhere, Presented at PARCOM–90, Pune (DEC 1990).
 Numerical correlations of strongly correlated system, D. G. Kanhere and Mihir Arjunwadkar, Strongly Correlated Electron System, Experiment and Theory, Ed S. Ramasesha, and D. D. Sarma, Narosa Publishing House, India.,p 196, 1996.
 Melting in Finite Sized Systems D. G. Kanhere, Abhijat Vichare, and S. A. Blundell, in Reviews of Modern Quantum Chemistry, Ed. K. D. Sen, World Scientiﬁc (2002).