Dr. Vijay Kumar Foundation  

PUBLICATIONS OF PROF. VIJAY KUMAR
I. Books, Guest Editor and Reports 
  1. Editor, Nanosilicon, Elsevier (2008), reprinted (2008)

  2. Co-Guest Editor, Special issue of Computational Materials Science (2006) Proc. of the Second Conference of Asian Consortium for Computational Materials ScienceV. Kumar. R. Belosludov, V. R. Belosludov, and Y. Kawazoe

  3. Co-Guest Editor, Special volume of Bull. Mat. Sci. 26, No. 1 (2003), Proc. of the First Conference of Asian Consortium for Computational Materials Science (ACCMS-1)  G. P. Das, V. Kumar, S. Ranganathan, and U. Waghmare

  4. Co-Guest Editor, Special volume of Bull. Mat. Sci. 20 (1997) Proc. Of the Conference  “Defects in Condensed Media” K. Krishan, V. Kumar and C.S.  Sundar

  5. Co-editor, Progress Report of Materials Science Laboratory, IGCAR 1987-1989  V. Kumar, D. Vasumathi,and M.N. Chandra Shekar

  6. Co-editor, Proceedings of the Conference on ‘Frontiers in Materials Modelling and       Design’, Springer Verlag (1997) V. Kumar, S. Sengupta and B. Raj

  7. Co-editor, Proceedings of the Miniworkshop on 'Methods of Electronic Structure  Calculations', World Scientific Publication (1994) V. Kumar, O. K. Andersen and A. Mookerjee

  8. Co-editor, Proceedings of Adriatico Research Conference on 'Clusters and Fullerenes' World Scientific Publication (1993) V. Kumar, T. P. Martin and E. Tosatti

II. Review Articles 
  1. First Principles Modeling of the Atomic and Electronic Properties of Palladium Clusters Adsorbed on TiO2 Rutile (110) Surface in "Molecular Modeling for the Design of  Novel Performance Chemicals and Meterials", P.Murugan, Vijay Kumar, and Yashiyuki Kawazoe, Ed. Beena Rai, CRC Press (2012).
  2. Design of Nanomaterials by Computer Simulations, Invited Chapter to appear in Vol. 1 of Handbook of Nanophysics, Edited by Klaus D. Sattler, (Taylor&Francis/CRC Press, 2010). 
  3.  Metal encapsulated clusters of silicon: Silicon fullerenes and other polyhedral forms In Nanosilicon, Ed. V. Kumar, Elsevier (2007)
  4.  Theoretical advances in the electronic and atomic structures of silicon nanotubes and nanowires, with A. K. Singh and Y. Kawazoe, in Nanosilicon, Ed. V. Kumar, Elsevier (2007).
  5. Metastable Nanostructures: Atomic Clusters and Multilayers, unpublished V. Kumar, Z. Lei, J.-T. Wang, and Y. kawazoe
  6.  Computational materials science: The emergence of predictive capabilities of materials behavior, Sadhana 28, 815-831 (2003) , Indian Academy of Science. V. Kumar
  7.  Structure and bonding in small clusters and their interaction with adatoms, V. Kumar (unpublished)
  8.  ‘Ab initio computer simulations on microclusters: structures and electronic properties’, in Clusters and Nanoparticles’, Eds. Y. Kawazoe, T. Kondow, and K. Ohno, Springer (2002), p. 9. V. Kumar, K. Esfarjani and Y. Kawazoe
  9.  Icosahedral symmetry in clusters, in 'Icosahedral Symmetry in Materials', Proc. Of Bangalore Conference Eds. S. Ranganathan, K. Chattopadhyay and P. Ramachandra Rao, Prog. Crystal growth and Charact. 34, 95-131 (1997). V. Kumar
  10.  Atomic and electronic structure of clusters from Car-Parrinello method, in Lectures on Methods of Electronic Structure Calculations, Eds. Vijay Kumar, O. K. Andersen, and A. Mookerjee, World Scientific (1994). V. Kumar
  11.  Structure and Bonding in Clusters, IC/91/358. in Proc. of the 8th National Workshop on Atomic and Molecular Physics, Hyderabad 1990. Ed. A. P. Pathak Narosa Publications 1992, p. 90-111. V. Kumar
  12.  Defects on surfaces, Bull. Mat. Sci. 10, 161-72 (1988). Proc. of the Discussion Meeting on Defects in Materials, Roorkee 1987. V. Kumar
  13.  Microclusters and surfaces - electronic and atomic structure, in Indo-German Seminar on Trends and Techniques in Modern Materials Research, Kalpakkam 1987, IGC Report p. 165-78 (1988) Eds. P. Rodriguez, K. Krishan and B. Purniah & V. Kumar
  14. Electronic states in disordered alloys, Ind. J. Phys. Commemoration Vol. II, 1-90 (1978). V. Kumar and S.K.Joshi
                                                                                                                III. Research Papers 
  1. Nanstoichiometric Mn-doped ZnO magic nanocluster and their composite structures from ab initio calculations, Physical Review B86, 205320 (2012) Sachine P. Nanavati, V. Sundararajan, Shailaja Mahamuni, S. V. Ghaisas, and Vijay Kumar
  2. Empty cage to three-dimensional structural transition in nanoparticles of III-V compound semiconductors: The finding of magic (AlP)13 and (GaP)32 Phys. Rev. B85, 085429 (2012) Prabhsharan Kaur, S. S. Sekhon, and Vijay Kumar
  3. Energetics and electronic structure of GaN codoped with Eu and Si, Phys. Rev. B85, 045203 (2012) A. Vallan Bruno Cruz, Prashant P. Shinde, Vijay Kumar, and John M. Zavada
  4. First Principles Calculations for Structural, Electronic, and Magnetic Properties of Gadolinium-Doped Alumina Clusters J. Phys. Chem. C116, 6115 (2012) Amol B. Rahane, Mrinalini D. Deshpande, and Vijay Kumar
  5. Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio atomic global search,J.Chem. Phys.125,184305(2011) L.Sai, L.Tang, J.Zhao, J.Wang, and V.Kumar,
  6. Discovery of a nonstoiciometric Zn11MnSe13   magnetic magic quantum dot from ab initio calculations, S.P.Nanavati, V.Sundararajan, S.Mahamuni, S.V.Ghaisas, and V.Kumar, Phys.Rev.B 84, 045306 (2011)
  7. Atomic and electronic structure of Pd40Ni40P20 bulk metallic glass from ab initio simulations, V. Kumar, T. Fujita, K. Konno, M. Matsuura, M.W. Chen, A. Inoue, and Y. Kawazoe, Phys.  Rev. B 84, 134204 (2011)
  8. Structural and electronic properties of (Al2O3)n clusters with n = 1-10 from first principles calculations, A. B. Rahane, M. D. Deshpande, and V. Kumar, J. Phys. Chem. C 115, 18111 (2011)
  9. Initial stage of fourofullerene molecules adsorption on Si surface,A. I. Oreshkina, R. Z. Bakhtizin, V. Kumar, P. Murugan, N. Fukui, T. Hashizume and T. Sakurai, JETP Letters Vol 92, 495 (2010
  10.  B. D. Yadav and V. Kumar, 'Gd@Au15: A magic magnetic gold cluster for cancer therapy and bio-imaging', Appl. Phys. Lett. 97, 133701 (2010)
  11. Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2 ≤ N ≤ 75, M. Itoh, V. Kumar, T. Adschiri, and Y. Kawazoe, J. Chem. Phys. 131, 174510 (2009)
  12. Adsorption and electronic structure of single C60F18 molecule on Si(111)-7×7 surface, R.Z.Bakhtizin, A.I.Oreshkin, P. Murugan, V. Kumar, J.T. Sadowski, Y. Fujikawa, Y. Kawazoe, and T. Sakurai, Chem. Phys. Lett. 482, 307 (2009)  
  13. Geometries and electronic structures of phosphorus-doped silicon fullerenes: A DFT study, J. of Molecular Structure: Theochem 900, 71 (2009), F. Pichierri and V. Kumar
  14. Coating of a layer of Au on Al13: The finding of icosahedral Al@Al12Au20- and Al12Au20 2- fullerenes using ab initio pseudopotential calculations, Phys. Rev. B79, 085423 (2009), V. Kumar
  15. First-Principles calculations of hyperfine structure in M-doped Si16H16 fullerene cages (M = Cr, Mn, Fe), Phys. Rev. B 79, 235443 (2009) M. S. Bahramy, V. Kumar, and Y. Kawazoe
  16. First Principles calculations of Co and Al Substitution in LiNiO2 for Improved Cathode Materials, J. Electrochemical Society (submitted) P. Murugan, V. Kumar, J. Kawamura, and Y. Kawazoe
  17. Si-doping effect on bonding nature and elasticity of AlMB14 with M = Li, Mg, and Na, J. Phys.: Conf. Ser. 176, 012018 (2009) R. Sahara, T. Shishido, A. Nomura, K. Kudo, S. Okada, V. Kumar, K. Nakajima, Y. Kawazoe.
  18. Atomic scale heterogeneity of a multicomponent bulk metallic glass with excellent glass forming ability, Phys. Rev. Lett. 103, 075502 (2009), T. Fujita, K. Konno, W. Zhang, V. Kumar, M. Matsuura, A. Inoue, T. Sakurai, and M.W. Chen
  19. Erratum: Coating of a layer of Au on Al13 : The findings of icosahedral Al@Al12Au20− and Al12Au202− fullerenes using ab initio pseudopotential calculations [Phys. Rev. B 79, 085423 (2009)], Phys. Rev. B 80, 039902 (2009) Vijay Kumar
  20. Ab initio calculations of the optical properties of zinc selenide clusters, S. P. Nanavati, V. Sundararajan, S. Mahamuni, V. Kumar, and S. V. Ghaisas, to appear in Phys. Rev. B80, 245417 (2009)
  21. Evolution of atomic and electronic structure of Pt clusters: Planar, layered, pyramidal, cage, cubic, and octahedral growth, Phys. Rev. B77, 205418 (2008) V. Kumar and Y. Kawazoe
  22.  Lithiated assemblies of metal chalcogenide nanowires, Appl. Phys. Lett. 92, 203112 (2008) P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota
  23.  Ab initio design of novel materials with optimized properties at the atomic scale, V. Kumar In Frontiers un Design of Materials, Eds. B. Raj, S. Ranganathan, K. Bhanu Sankara Rao, M.D. Matthew, and P. Shankar, Universities Press (India) 2007, pp. 9
  24.  Hydrogenated caged clusters of Si, Ge, and Sn and their endohedral doping with atoms: Ab initio study Phys. Rev. B 75, 155425 (2007) V. Kumar and Y. Kawazoe
  25.  Understanding the structural stability of compound Mo-S clusters at sub-nanometer level, Materials Transections 48, 658 (2007) P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota
  26.  Ab initio Study of Structural Stability of Mo-S Clusters and Size Specific stoichiometries of Magic Clusters. J. Phys. Chem, A111, 2778 (2007) P. Murugan, V. Kumar, Y. Kawazoe, and Norio Ota
  27.  Composition dependence of structural and electronic properties of GamAsn clusters from first principles, Phys. Rev. B 76, 045336 (2007) Y. P. Feng, T. B. Boo, H. H. Kwong, C. K. Ong, V. Kumar, and Y. Kawazoe
  28.  First principles study of the structural and elastic properties of RRh3BxC1-x (R = Sc and Y) Phys. Rev B76, 024105 (2007) R. sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, and Y. Kawazoe
  29.  Assembling Nanowires from Mo-S Clusters and Effects of Iodine Doping on Electronic Structure, Nano Lett.; (Letter); 7, 2214 (2007) P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota,.
  30.  Ab initio studies of structural, elastic, and electronic properties of RRh3BX (R=Sc, Y, La, and Ce) Appl. Phys. Lett. 91, 081901 (2007), H. Kojima, R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, and Y. Kawazoe.
  31.  First Principles Calculations of the Stability of a Vacancy in Na Clusters, Phys. Rev. B73, 035425 (2006). M. Itoh, V. Kumar, and Y. Kawazoe
  32.  Alchemy at the nanoscale: magic heteroatom clusters and assemblies, Comp. Mater. Sci. 36, 1 (2006). V. Kumar
  33.  Recent theoretical progress on electronic and structural properties of clusters: Permanent electric dipoles, magnetism, novel caged structures, and their assemblies, Comp. Mater. Sci. 35, 375 (2006)
  34.  First principles studies of magnesium oxide clusters by parallelized Tohoku University Mixed-Basis Program TOMBO, Comp. Mater. Sci. 36, 171 (2006). A. Jain, V. Kumar. M. Sluiter, and Y. Kawazoe
  35.  Ring structures of smalll ZnO clusters, Comp. Mater. Sci. 36, 258 (2006). Amit Jain, V. Kumar, and Y. Kawazoe
  36.  A first principles study of the elastic properties in perovskite-type RRh3B and RRh3C with R = Sc, Y and La, Comp. Mater. Sci. 36, 12 (2006). R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, and Y. Kawazoe
  37.  Thickness dependence of the atomic and electronic structures of TiO2 rutile (110) slabs and the effects on supported magnetic clusters of Pd and Rh, Phys. Rev. B73, 075401 (2006). P. Murugan, V. Kumar, and Y. Kawazoe
  38.  Origin and temperature dependence of the electric dipole moment in niobium clusters, Phys. Rev. B73, 125418 (2006) K. E. Andersen, V. Kumar, Y. Kawazoe, and W.E. Pickett.
  39.  Mechanism of the increase in bulk modulus of perovskite ScRh3Bx by vacancies, Phys. Rev. B73, 184102 (2006) R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, and Y. Kawazoe
  40.  Effects of morphology and doping on electronic properties of hydrogenated silicon nanowires - implications for sensors, Nano Lett. 6, 920 (2006). A. K. Singh, V. Kumar, R. Note, and Y. Kawazoe
  41.  Bonding nature and magnetism in small MoX2 (X = O and S) clusters – A comparative study by first principles calculations, Chem. Phys. Lett. 423, 202 (2006) P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota
  42.  Charged and Magnetic fullerenes of silicon by metal encapsulation, Phys. Rev. B74, 125411 (2006) Vijay Kumar, Abhishek Kumar Singh, and Yoshiyuki Kawazoe
  43.  Kumar V, Belosludov RV, Belosludov VR, and Y. Kawazoe, Proceedings of the Second Conference of the Asian Consortium for Computational Materials Science - Preface COMPUTATIONAL MATERIALS SCIENCE 36 (1-2): XI-XII MAY 2006
  44.  Quantum Monte Carlo study of electron correlation in chromium-doped silicon cluster Cr@Si-12 MATERIALS TRANSACTIONS 47 (11): 2617-2619 NOV 2006, Hongo K, Kumar V, Kawazoe Y, and H. Yashuhara …
  45.  Boron nonstoichiometry, hardness and oxidation resistance of perovskite-type CeRh3Bx (x=0-1) JOURNAL OF ALLOYS AND COMPOUNDS 426 (1-2): 304-307 DEC 21 2006 Shishido T, Oku M, Ye J, et al.
  46. Synthesis, boron-nonstoichiometry and hardness of perovskite-type rare earth rhodium borides RRh3Bx (R = La, Gd, Lu and Sc) JOURNAL OF ALLOYS AND COMPOUNDS 408: 379-383 FEB 9 2006 Shishido T, Ye J, Okada S, et al.
  47.  Atomic and electronic structures of neutral and cation tin clusters: A comparative thoretical study with different exchange-correlation functional, Phys. Rev. B 71, 035401 (2005). C. Majumder, V. Kumar, H. Mizuseki and Y. Kawazoe
  48.  Stoichiometric and ultra-stable nanoparticles of II-VI compound semiconductors, Eur. Phys. J. D 34, 39 (2005). A. Kasuya, Y. Noda, I. Dmitruk, V. Romanyuk, Y. Barnakov, K. Tohji, V. Kumar, R. Belosludov, Y. Kawazoe and N. Ohuchi
  49.  Atomic Structures and Magnetic Behavior of Small Ruthenium Clusters, Mater. Transactions 46, 159 (2005) Y.-C. Bae1, H. Osanai1, V. Kumar2,3 and Y. Kawazoe
  50. Growth behavior of metal-doped silicon clusters SinM (M = Ti, Zr, and Hf; n =8-16), Phys. Rev. B 71, 075423 (2005) H. Kawamura, V. Kumar, anad Y. Kawazoe
  51.  Design of a very thin direct-band-gap semiconductor nanotube of germanium with metal encapsulation, Phys. Rev. B 71, 075312 (2005) A. K. Singh, V, Kumar, and Y. Kawazoe
  52.  Metal encapsulated nanotubes of germanium with metal dependent electronic properties, Eur. J. Phys. D34, 295 (2005). A.K. Singh, V. Kumar and Y. Kawazoe
  53.  Stabilizing the silicon fullerene Si20 by thorium encapsulation, Phys. Rev. B 71, 115429 (2005) A.K. Singh, V. Kumar and Y. Kawazoe
  54.  Encapsulation of halide anions in perhydrogenated silicon fullerene: X-@Si20H20 (X = F, Cl, Br, I), Chem. Phys. Lett. 406, 341 (2005). F. Pichierri, V. Kumar and Y. Kawazoe
  55.  Atomc structures and magnetism in small MoS2 and WS2 clusters, Phys. Rev. A 71, 063203 (2005) P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota
  56.  Dynamics and nano-clustering of alkali metals (Na, K) on the Si(111)-(7 x 7) surface ULTRAMICROSCOPY 105 (1-4): 32-41 NOV 2005 Wu KH, Fujikawa Y, Briere T, et al
  57.  Thinnest Semiconducting and Insulating Nanotubes of SiOx (x = 1,2) Phys. Rev. B72, 155422 (2005) A. K. Singh, V. Kumar and Y. Kawazoe
  58.  Ab initio study of magnetism in palladium clusters supported on (110) surface of TiO2 rutile, Int. J. Mod. Phys. B 19, 2544 (2005) P. Murugan, V. Kumar, and Y. Kawazoe
  59.  Growth behaviors and electronic structures of Na and Cu nanoclusters: The role of sp–d hybridization, Int. J. Mod. Phys. B19, 2421 (2005) M. Itoh, V. Kumar, and Y. Kawazoe
  60.  Simple cubic magic clusters of rhodium stabilized with eight-center bonding: Magnetism and growth behavior, Phys. Rev. B72, 125427 (2005) Young-Cho Bae, Vijay Kumar, Hiroki Osanai, Yoshiyuki Kawazoe
  61.  Thorium encapsulated caged clusters of germanium: Th@Gen, n = 16, 18, and 20, J. Phys. Chem. B (letters) 109, 15187 (2005) A. K. Singh, V. Kumar, and Y. Kawazoe
  62.  Pristine Semiconducting [110] Silicon Nanowires, Nano Lett. 5, 2302 (2005) A.K. Singh, V. Kumar, R. Note, and Y. Kawazoe
  63.  Origin of spontaneous electric dipoles in homonuclear niobium clusters (vol 93, art no 246105, 2004) PHYSICAL REVIEW LETTERS 95 (8): Art. No. 089901 AUG 19 2005 Andersen KE, Kumar V, Kawazoe Y, and W.E. Pickett
  64.  Ultra-stable Nanoparticles of CdSe Revealed from Mass Spectrometry A. Kasuya, R. Sivamohan, Y. Barnakov, I. Dmitruk, T. Nirasawa, V. Romanyuk, V. Kumar, S. Mamykin, K. Tohji, V. Jeyadevan, K. Shinoda, T. Kudo, O. Terasaki, Z. Liu, R. Belosludov, V. Sundararajan, Y. Kawazoe, Nature Materials 3, 99 (2004)
  65.  Stable geometries and magnetic properties of single-walled carbon nanotubes doped with 3d transition metals: a first principles study, Phys. Rev. B69, 075414 (2004), Y. Yagi, T.M. Briere, M.H.F. Sluiter, V. Kumar, A.A. Farajian, and Y. Kawazoe
  66.  Exohedral functionalization of the icosahedral cluster Si20H20: A density functional theory study, Chem. Phys. Lett. 383, 544 (2004), F. Pichierri, V. Kumar and Y. Kawazoe
  67.  Metal encapsulated nanotubes of silicon and germanium, J. Mat. Chem. 14, 555 (2004), A.K. Singh, V. Kumar and Y. Kawazoe (Invited review)
  68.  Ferromagnetism and piezomagnetic behavior in Mn-doped nanotubes of germanium, Phys. Rev. B69, 233406 (2004), Abhishek Kumar Singh, Vijay Kumar and Y. Kawazoe
  69.  Predictions of novel nanostructures of silicon by metal encapsulation, Comp. Mater. Sci. 30, 260 (2004). Vijay Kumar
  70.  Nonicosahedral growth and magnetic behavior of rhodium clusters, Phys. Rev. B 70, 195413 (2004) Young-Cho Bae, Hiroki Osanai, Vijay Kumar, and Y. Kawazoe
  71.  Growth, magic behavior, and electronic and vibrational properties of Cr-doped Si clusters, Phys. Rev. B 70, 245433 (2004), H. Kawamura, V. Kumar, and Y. Kawazoe
  72.  Water adsorption on Ti-doped silicon clusters, Phys. Rev. B 70, 193402 (2004) H. Kawamura, V. Kumar, Y. Kawazoe
  73.  Smallest magic caged clusters of Si, Ge, Sn, and Pb by encapsulation of transition metal atom, Nano Lett. 4, 677 (2004). V. Kumar, A.K. Singh, and Y. kawazoe
  74.  Origin of permanent dipole moments in niobium clusters, K. Andersen, V. Kumar, Y. Kawazoe, and W. Pickett, Phys. Rev. Lett. 93, 246105 (2004).
  75.  Growth and magic behavior of metal encapsulated silicon clusters, Mater. Transactions 45, 1429 (2004), H. Kawamura, V. Kumar, and Y. Kawazoe
  76.  Hydrogen interaction on rhodium clusters, Mater. Transactions, 45, 2587 (2004). Y.-C. Bae, H. Osanai, V. Kumar and Y. Kawazoe
  77.  Step-by-step cooling of a two-dimensional Na gas on the Si(111)-(7 X 7) surface, Phys. Rev. B 70, 195417 (2004), K. H. Wu, A. I. Oreshkin, Y. Takamura, Y. Fujikawa, T. Nagao, T. Briere, V. Kumar, Y. Kawazoe, R. F. Dou, Q. K. Xue, and T. Sakurai
  78.  Dielectric function of (CdSe)13 clusters, Transactions of the Materials Research Society of Japan, 29, 3723 (2004). With K. Ohno et al., V. Kumar, A. Kasuya, and Y. Kawazoe
  79.  Statics and dynamics of phase segregation in multicomponent fermion gas, Eur. Phys. J. D21, 181-189 (2002) K. Esfarjani, S.T. Chui, V. Kumar and Y. Kawazoe
  80.  Cyclic and linear polymeric structures of Al nH3n (n=3--7) molecules Cyclic and polymeric structures of AlnH3n (n = 3-8), Phys. Rev. A67, 063205 (2003) H. Kawamura, V. Kumar, Q. Sun, and Y. Kawazoe
  81.  Metal-doped magic clusters of Si, Ge, and Sn: The finding of a magnetic superatom, Appl. Phys. Lett. 83, 2677 (2003), V. Kumar and Y. Kawazoe
  82.  Na adsorption on the Si(111) 7X7 surface: From two dimensional gas to nanocluster array, Phys. Rev. Lett. 91, 126101 (2003) K.H. Wu, Y. Fujikawa, T. Nagao, Y. Hasegawa, K.S. Nakayama, Q.K. Xue, E.G. Wang, T.M. Briere, V. Kumar, Y. Kawazoe, S.B. Zhang and T. Sakurai
  83.  Hydrogenated silicon fullerenes: Effects of H on the stability of metal-encapsulated silicon clusters, Phys. Rev. Lett. 90, 055502 (2003) V. Kumar and Y. Kawazoe
  84.  Magnetism in transition metal doped silicon nanotubes, Phys. Rev. Lett. 91, 146802 (2003) A.K. Singh, T.M. Briere, V. Kumar and Y. Kawazoe
  85.  Novel caged clusters of silicon: Fullerenes, Frank-Kasper polyhedron and cubic Bull. Mat. Sci. 26, 109 (2003). V. Kumar
  86.  T.M. Briere, M.H.F. Sluiter, V. Kumar and Y. Kawazoe, Structures of Mn clusters, Bull. Mat. Sci. 26, No. 1, 115 (2003)
  87.  Magnetism in clusters of non-magnetic elements, Pd, Rh, and Ru, European Phys. J. D24, 227 (2003) Vijay Kumar and Yoshiyuki Kawazoe
  88.  NOVEL METAL-ENCAPSULATED CAGED CLUSTERS OF SILICON AND GERMANIUM, European Physical J. D24, 81 (2003) Vijay Kumar
  89.  Ab initio calculations of electronic structure, polarizabilities, Raman and infrared spectra, optical gaps and absorption spectra of M@Si16 (M= Ti and Zr) clusters V. Kumar, T.M. Briere, and Y. Kawazoe, Phys. Rev. B68, 155412 (2003).
  90.  Computational materials science: The emergence of predictive capabilities of material behavior, Sadhana 28, 815-831 (2003) V. Kumar
  91.  Breakdown of time-reversal symmetry of photoemission and its inverse in small silicon clusters, Phys. Rev. B68, 195412 (2003). S. Ishii, K. Ohno, V. Kumar and Y. Kawazoe
  92.  Co-Guest Editor, Special volume of Bull. Mat. Sci. 26, No. 1 (2003), Proc. of the First Conference of Asian Consortium for Computational Materials Science (ACCMS-1) G. P. Das, V. Kumar, S. Ranganathan, and U. Waghmare
  93.  Low-energy surface collision induced dissociation of Ge and Sn cluster ions, Eur. Phys. J. D24, 295 (2003). Y. Tai, J. Murakami, C. Majumder, V. Kumar, H. Mizuseki and Y. Kawazoe
  94.  Atomic and electronic structures of niobium clusters, Phys. Rev. B65, 125403 (2002), V. Kumar and Y. Kawazoe
  95.  Magic behavior and bonding nature in hydrogenated aluminum clusters, Phys. Rev. B65, 045406 (2002) H. Kawamura, V. Kumar, Q. Sun, and Y. Kawazoe
  96.  Ionization potentials of small tin clusters: first principles calculations, Chem. Phys. Lett. 356, 36 (2002). C. Majumder, V. Kumar, H. Mizuseki, and Y. Kawazoe
  97.  Structures and Stability of Al7C and Al7N clusters, Eur. J. Phys. D18, 77 (2002) Q. Sun, Q. Wang, X.G. Gong, V. Kumar and Y. Kawazoe
  98.  Electronic structure of MgB2: effects of electron and hole dopings (unpublished) J.-T. Wang, V. Kumar and Y. Kawazoe
  99.  Magic behavior of Si15M and Si16M (M = Cr, Mo, and W) clusters, Phys. Rev. B65, 073404 (2002), V. Kumar and Y. Kawazoe
  100.  Symmetry-driven phase transformations in sigle wall carbon nanotube bundles under hydrostatic pressure, Phys. Rev. B65, Rapid Communications 161402 (2002) M. H.F. Sluiter, V. Kumar and Y. Kawazoe
  101.  First Principles Calculations of Metal Stabilized Si20 cages, Phys. Rev. B65, 235417 (2002) Q. Sun, Q. Wang, T.M. Briere, V. Kumar, Y. Kawazoe and P. Jena
  102.  Metal-encapsulated icosahedral superatoms of germanium and tin with large gaps: Zn@Ge12 and Cd@Sn12, Appl. Phys. Lett. 80, 859 (2002) V. Kumar and Y. Kawazoe
  103.  Metal encapsulated caged clusters of germanium: similar gaps but a different growth from silicon, Phys. Rev. Lett. 88, 235504 (2002) V. Kumar and Y. Kawazoe
  104.  Icosahedral growth, magnetic behavior and adsorbate-induced metal-non-metal transition in palladium clusters, Phys. Rev. B66, 144413 (2002) V. Kumar and Y. Kawazoe
  105.  Cluster assembled metal encapsulated thin nanotubes of silicon, Nano Lett. 2, 1243 (2002) A.K. Singh, V. Kumar, T.M. Briere, and Y. Kawazoe
  106.  M@Si16, M = Ti, Zr, Hf: conjugation, ionization potentials and electron affinities, Chem. Phys. Lett. 363, 319 (2002). V. Kumar, C. Majumder and Y. Kawazoe
  107.  Electronic structure of single wall carbon nanotubes under compression as compared to graphite and hexagonal grapheme stacking, Physica B323, 203 (2002), M.H.F. Sluiter, V. Kumar and Y. Kawazoe
  108.  Atomic structures and magnetic behavior of Mn clusters, Phys. Rev. B66, 064412 (2002) T.M. Briere, M.H.F. Sluiter, V. Kumar and Y. Kawazoe
  109.  Structural and electronic transitions in single wall carbon nanotube bundles under pressure, Physica B323, 199 (2002) V. Kumar, M.H.F. Sluiter and Y. Kawazoe
  110.  Anomalous magnetic moments of Mn-13 and Mn-19 clusters, MATERIALS TRANSACTIONS 43 (3): 424-427 MAR (2002) Briere TM, Sluiter MHF, Kumar V, Kawazoe Y
  111.  Fragmentation of small tin cluster ions [Sn+x x = 4-20] in the low-energy collisions with a highly oriented pyrolytic graphite surface, J. Chem. Phys. 117, 4317-4322 (2002) Yutaka Tai, Junichi Murakami, Chiranjib Majumder, V. Kumar, Hiroshi Mizuseki, and Yoshiyuki Kawazoe
  112.  Novel metal encapsulated caged clusters of silicon, in Special volume dedicated to R.G. Parr, World Scientific (2002), Ed. K.D. Sen. P. 1421 V. Kumar and Y. Kawazoe
  113.  Evolution of electronic states and abnormal miltishell relaxations in strontium clusters, Phys. Rev. B63, 075410 (2001) V. Kumar and Y. Kawazoe
  114.  Metallic coverings of calcium on C60, Chem. Phys. Lett. 334, 238 (2001) X.-G. Gong and V. Kumar
  115.  Real space representation of electron localization and shell structure in jelliumlike clusters, Phys. Rev. B63, 193408 (2001) Q. Sun, Q. Wang, J.Z. Yu, V. Kumar and Y. Kawazoe
  116.  Metal-encapsulated fullerenelike and cubic caged clusters of silicon, Phys. Rev. Lett. 87, 045503 (2001) V. Kumar and Y. Kawazoe
  117.  Icosahedral growth and non-metal-metal transition in strontium clusters, Scripta Mater. 44, 1949 (2001). V. Kumar and Y. Kawazoe
  118.  Hund’s rule in metal clusters: Prediction of high magnetic moment state of Al12Cu from first principles calculations, Phys. Rev. B64, 115405 (2001) V. Kumar and Y. Kawazoe
  119.  Novel endohedral fullerene-like and cubic caged clusters of silicon: M@Si16 and M@Si14 (M = Transition metal), Proc. Of the International Symposium on Cluster Assembled Materials, P. 165 (2001) V. Kumar and Y. Kawazoe
  120.  Small clusters of tin: atomic structures, energetics and fragmentation behavior, Phys. Rev. B64, 233405 (2001) C. Majumder, V. Kumar, H. Mizuseki, and Y. Kawazoe
  121. Structural transformations in single wall carbon nanotube bundles, in AIP Proc. Nanonetwork Materials, Fullerene, Nanotubes and Related Systems, Kamakura 2001, No. 590, p. 277 (2001) V. Kumar, M. Sluiter and Y. Kawazoe
  122.  An initio molecular dynamics study of isomers of tin clusters, Transections of the Materials Research Society of Japan 26, 1105 (2001). C. Majumder, V. Kumar, H. Mizuseki and Y. Kawazoe
  123.  Bonding Character of Hydrogen in Aluminum Clusters, Mater. Transactions 42, 2175 (2001) H. Kawamura, V. Kumar, Q. Sun and Y. Kawazoe
  124.  Silicon-doped icosahedral, cuboctahedral and decahedral clusters of aluminum, Phys. Rev. B61, 8541 (2000) V. Kumar, S. Bhattacharjee and Y. Kawazoe
  125.  First principles molecular dynamics studies of adsorption on clusters, in Proc. of the International Symposium on Novel Materials, 3-7 March 1997, Puri, p. 99-105. V. Kumar
  126.  Al10Li8: A new class of compound cluster, Phys. Rev. B60, 2916 (1999). V. Kumar
  127.  Electronic structure of bulk and layers of alkaline earths (Be-Ba), J. Phys. CM11, 4291 (1999) G. Pari, V. Kumar, A. Mookerjee and A.K. Bhattacharya
  128. Ab-initio molecular dynamics studies of doped magic clusters and their interaction with atoms, Phys. Rev. B57, 4939-42 (1998). V. Kumar and V. Sundararajan
  129.  Structure and electronic properties of Al14 and Al13Na clusters, Phys. Rev. B57, 8827-9 (1998). V. Kumar
  130.  First Principles study of adsorption of Na, Mg, P, S, and Cl on Al7 and Al13 clusters, unpublished (1998). V. Kumar
  131.  d electron induced icosahedral growth in strontium clusters, unpublished (1998); presented in IUMRS Conf. In Bangalore T. Qureshi and V. Kumar
  132.  Adsorption on clusters, in Proc. of the Conference on Frontiers in Materials Modelling and Design, Eds. Vijay Kumar, Surajit Sengupta and Baldev Raj, Springer Verlag, Heidelberg, p. 193-201 (1998). V. Kumar
  133.  Materials Modelling and Design: An Introduction, in Proc. of the Conference on Frontiers in Materials Modelling and Design, Eds. Vijay Kumar, S. Sengupta and Baldev Raj, Springer Verlag, Heidelberg (1998). V. Kumar, S. Sengupta and Baldev Raj
  134.  Structural Properties of amorphous hydrogenated silicon using ab initio molecular dynamics simulations, Bull. Mat. Sci. 20, 429-33 (1997); Proc. of the Conf on 'Defects in Condensed Media', Kalpakkam 1995. G.R. Gupte, R. Prasad, V. Kumar and G.L. Chiarotti
  135.  Ab initio molecular dynamics studies of metal clusters, Bull. Mat. Sci. 20, 745-54 (1997); Proc. of India-Japan Seminar on New Materials, 21-22 Oct. 1996. Hyderabad. V. Kumar
  136.  Ab initio molecular dynamics study of antimony clusters, J. Chem. Phys. 102, 9631-7 (1995). V. Sundararajan and V. Kumar
  137.  Electronic structure and dynamics of metal clusters, in the Proc. of International Workshop on Clusters and Nanostructured Materials, Puri, 29 Dec. 1994 - 4 Jan. 1995. V. Kumar
  138.  Electronic structure and stability of icosahedral Al12TM clusters in quasicrystals and related approximants, in ICQ5, Avignon, 22-26 May, 1995, p.484-7, Eds. C. Janot and R. Mosseri, World Scientific (1995). X.-G. Gong and V. Kumar
  139.  Microclusters as superatoms in developing new materials, Bull. Mat. Sci. 19, 1047- 58, (1996) in Proc. of the 82nd Indian Science Congress, Calcutta, 3-8 Jan. 1995. V. Kumar 
  140. Electronic structure and relative stability of icosahedral Al-transition-metal clusters, Phys. Rev. B50, 17701-4 (1994). X.G. Gong and V. Kumar
  141.  Electronic structure of a quasicrystalline model of Al13Fe4, J. Phys. CM5, A399-402 (1993). J.M. Cabrera-Trujillo, J.L. Moran-Lopez and V. Kumar
  142.  Enhanced stability of Magic clusters: A case study of icosahedric Al12X, X = B, Al, Ga, C, Si, Ge, Ti, and As, Phys. Rev. Lett. 70, 2078-81 (1993) X. G. Gong and V. Kumar
  143.  Ab-initio pair potentials, ICTP Preprint (1993) Dedicated to Prof. N. H. March M. Cardenas, V. Sundararajan and V. Kumar
  144.  Tight binding parameters for solid C60, J. Phys. CM5, 8255-64 (1993). N. Tit and V. Kumar
  145.  Electronic and atomic structure of Sb4 and Sb8 clusters, Phys. Rev. B48, 8470-3 (1993). V. Kumar
  146.  Ab-initio pair potentials for fcc metals: an application of the method of Mobius transformation, J. Phys. CM4, 2439 (1992) A. Mookerjee, N.-X. Chen, V. Kumar and M.A. Satter
  147.  Structure of s-p bonded metal clusters with 8, 20 and 40 valence electrons, in Proc. of Adriatico Research Conference on Clusters and Fullerenes, Eds. V. Kumar, T.P. Martin and E. Tosatti, World Scientific (1992); Int. J. Mod. Phys. B6, 3681 (1992) V. Kumar
  148.  A tight binding model for the Electronic Structure of fcc and sc C60, in Proc. of Adriatico Research Conference on Clusters and Fullerenes, Eds. V.Kumar, T.P. Martin and E. Tosatti, World Scientific (1992), Int. J. Mod. Phys. B6, 3959 (1992) N. Tit and V. Kumar
  149.  A multifractal study of wave functions in quasiperiodic chains Pramana 36, 335 (1991) V. Kumar and G. Ananthakrishna
  150.  A density functional molecular dynamics study of the bonding and stability of Mg clusters, Z. Phys. D19, 177 (1991) V. Kumar and R. Car
  151.  Mossbauer study of Al13Fe4 , Solid State Commun. 79, 69 (1991) C. M. Chittaranjan, V. Kumar, B. Viswanathan and K. P. Gopinathan
  152.  Structure, growth and bonding nature of Mg clusters, Phys. Rev. B44, 8243(1991) V. Kumar and R. Car
  153.  Extended electronic states in Fibonacci chain, Letter to the Editor J. Phys. Cond. Matter 2, 1349 (1990). V. Kumar
  154.  Electronic structure of quasicrystals, in Anniversary Adriatico Research Conference on "Quasicrystals", ICTP Trieste, 4-7 July 1989, Eds. M. V. Jaric and S. Lundquist, World Scientific (1990), p. 391-408. V. Kumar
  155.  Local electronic density of states of a two component Penrose lattice, Solid State Commun. 75, 477 (1990) J. M. Cabrera-Trujillo, F. Mejia-Lira, J. L. Moran-Lopez and V. Kumar
  156.  Reply to comments, Phys. Rev. Lett. 60, 1586 (1988) G. Ananthakrishna and V. Kumar
  157.  Local environment dependence of the electronic structure of a Penrose lattice, Phys. Rev. B35 (Rapid Communications), 906 (1987) V. Kumar and G. Athithan
  158.  Electronic structure of a quasiperiodic superlattice, Phys. Rev. Lett. 59, 1476 (1987) V. Kumar and G. Ananthakrishna
  159.  Electronic structure of a two dimensional Penrose lattice, in Proc. of Symp. Current Trends in the Physics of Materials' Kanpur, Nov. 5-8, 1986; Ed. M. Yousouff, World Scientific, p. 365-9. (1987) V. Kumar
  160.  Electronic Structure of (001) FCC Fibonacci superlattice, Key Eng. Mat. 13-15, 527-32 (1987), Proc. of International Conference on Metallic and Semiconducting Glasses, Hyderabad (1986) V. Kumar and G. Ananthakrishna
  161.  An atomistic model of the decagonal phase of Al-Fe quasicrystal, Mat. Sci. Forum 22-24, 283-93 (1987); Proceedings of International Conference on Quasicrystals, Beijing Aug. 30 - Sept. 5 (1987), Ed. K.H. Kuo. V. Kumar
  162.  Calculation of coverage dependence of electronic density of states and binding energy of chemisorbed oxygen on Ni(100), Surf. Sci. 167, L210 (1986) S. Mukherjee, V. Kumar and K.H. Bennemann
  163.  Diffraction from a quasicrystalline chain, Pramana 26, 215 (1986) M.C. Valsakumar and V. Kumar
  164.  Characterization and decoration of 2d Penrose lattice, Phys. Rev. B34, 6924 (1986) V. Kumar, D. Sahoo and G. Athithan
  165.  Cohesion of metal clusters in transition metal compounds of type M5X4, J. Phys. F14, 365 (1984) V. Kumar and V. Heine
  166.  Order-disorder transitions and segregation at the (100) surface of Cu-Au alloys, Phys. Rev. Lett. 53, 278(1984) V. Kumar and K.H. Bennemann
  167.  Relation between the electronic structure and the fusion of metal clusters in M5X4 compounds, Inorg. Chem. (Communications) 23, 1498 (1984) V. Kumar and V. Heine
  168.  Electronic structure of Pd on Nb(110) interface, J. Physique C5, 449-53 (1984). Proc. of the International Conference on the dynamics of interfaces, Lille (France), September 12-16, 1983. V. Kumar and K.-H. Bennemann
  169.  Electronic Structure of transition metal-transition metal interfaces:Pd on (110) Phys. Rev. B28, 3138 (1983) V. Kumar and K.H. Bennemann
  170.  Semi-empirical theory for surface core-level shifts, Solid State Commun. 41, 273 (1982) D. Tomanek, V. Kumar, S. Holloway and K.H. Bennemann
  171.  Electronic theory for surface segregation in Cu-Ni alloys, Phys. Rev. B25, 730 (1982) S. Mukherjee, J.L. Moran-Lopez, V. Kumar and K.H. Bennemann
  172.  Calculation of chemisorption and absorption induced surface segregation, Surf. Sci. 114, 11 (1982) D. Tomanek, S. Mukherjee, V. Kumar and K.H. Bennemann
  173.  Electronic structure of Pd/Nb(110) interface, Phys. Rev. B26, 7004 (1982) V. Kumar and K.H. Bennemann
  174.  Electronic structure of disordered alloys: I Self-consistent cluster CPA incorporating off-diagonal disorder and SRO, J. Phys. C15, 1939 (1982) V. Kumar, A. Mookerjee and V. Srivastava
  175.  Phase diagrams for a square lattice with two and three body interactions, ICTP preprint IC/82/3, Surf. Sci. 119, L371 (1982) F. Claro and V. Kumar
  176.  Segregation at stepped surfaces, Solid State Commun. 37, 309 (1981) V. Kumar, C.E.T. Goncalves da Sillva and J.L. Moran-Lopez
  177.  Theory of surface effects in binary alloys,III Stepped surfaces, Phys. Rev. B23, 2752 (1981) V. Kumar, C.E.T. Goncalves da Silva and J.L. Moran-Lopez
  178.  Chemical compositions at alloy surfaces, Phys. Rev. B23, 3756 (1981) V. Kumar
  179.  Surface core-level binding energy shifts in alloys, Solid State Commun. 39, 987 (1981) V. Kumar, D. Tomanek and K.H. Bennemann
  180.  Electronic structure of disordered alloys, ICTP preprint IC/80/142 (1980) V. Kumar, V. Srivastava and A. Mookerjee
  181.  Surface segregation in Au-Ag alloys, Ind. J. Phys. 53A, 197 (1979) Proc. of Int. Conf. On Solid State Physics, Jadavpur 1977. V. Kumar, D. Kumar and S.K. Joshi
  182. Segregation at alloy surfaces, Surf. Sci. 84, L231 (1979). V. Kumar  
  183. Free energy of segregation at alloy surfaces, Solid State Commun. 32, 1159 (1979). V. Kumar
  184.  Surface segregation in alloys, Phys. Rev. B19, 1954 (1979) V. Kumar, D. Kumar and S.K. Joshi
  185. Self-consistent boundary site approximation in the cluster theories of disordered alloys, Phys. Rev. B18, 2515 (1978) V. Kumar and S.K. Joshi  
  186. Theory of substitutionally disordered Heisenberg ferromagnets, J.Phys. C10, 1741 (1977) V. Kumar, D. Kumar and S.K. Joshi
  187. Direct band gap opening in graphene by BN doping: Ab initio calculations, P.P. Shinde and V. Kumar, Phys. Rev. B 84, 125401 (2011)
  188. Surface segregation in random alloys, J.Phys. F6, 725 (1976) D. Kumar and A. Mookerjee, and V. Kumar
  189.  Electronic structure of disordered alloys-effects of environment, J. Phys.C9, 2733 (1976) V. Kumar, D.Kumar and S.K. Joshi
  190.  On the cluster theories of disordered alloys, J. Phys. C8, L148 (1975) V. Kumar and S.K. Joshi
  191. Electronic structure of disordered alloys- generalized coherent potential approximation and effects of environment, Phys. Rev.B11, 2831 (1975) V. Kumar, D. Kumar and S.K. Joshi
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