Search Results - "Kanhere, D. G"

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape by De, Sandip, Schaefer, Bastian, Sadeghi, Ali, Sicher, Michael, Kanhere, D. G., Goedecker, Stefan

“…Based on a recently introduced metric for measuring distances between configurations, we introduce distance-energy (DE) plots to characterize the potential…”
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Ferromagnetism in Carbon-Doped Zinc Oxide Systems by Nagare, B. J, Chacko, Sajeev, Kanhere, D. G

“…We report spin-polarized density functional calculations of ferromagnetic properties for a series of ZnO clusters and ZnO solid containing one or two…”
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Building Clusters Atom-by-Atom: From Local Order to Global Order by Ghazi, Seyed Mohammad, Zorriasatein, Shahab, Kanhere, D. G

“…We have carried out extensive density functional calculations for series of sodium clusters Na N ranging from N = 10 to 147 and have obtained ≈13 000 distinct…”
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Thermodynamic Properties of Ga27Si3 Cluster Using Density Functional Molecular Dynamics by Ghazi, Seyed Mohammad, Kanhere, D. G

“…Density functional molecular dynamical calculations have been carried out to explore the effect of silicon impurities on thermodynamic properties of Ga30. We…”
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"Magic melters" have geometrical origin by Joshi, Kavita, Krishnamurty, Sailaja, Kanhere, D G

“…Recent experimental reports bring out extreme size sensitivity in the heat capacities of gallium and aluminum clusters. In the present work we report results…”
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First principles calculations of thermal equations of state and thermodynamical properties of MgH2 at finite temperatures by KELKAR, Tuhina, KANHERE, D. G, PAL, Sourav

“…We present the first principles calculations of the thermodynamical properties of magnesium hydride (MgH2) over a temperature range of 0-1000 K. The phonon…”
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Ab Initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au19 and Au20 Clusters by Krishnamurty, Sailaja, Shafai, Ghazal S, Kanhere, D. G, Soulé de Bas, B, Ford, M. J

“…Density functional molecular dynamics simulations have been carried out to understand the finite temperature behavior of Au19 and Au20 clusters. Au20 has been…”
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First principles calculations of melting temperatures for free Na clusters by CHACKO, S, KANHERE, D. G, BLUNDELL, S. A

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A DFT study of Se n Te n clusters by Sharma, Tamanna, Sharma, Raman, Kanhere, D. G.

“…First principles calculations have been performed to study the characteristic properties of Se n Te n ( n = 5–10) clusters. The present study reveals that the…”
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Growth and Structural Properties of Mg N (N = 10–56) Clusters: Density Functional Theory Study by Heidari, Ideh, De, Sandip, Ghazi, S. M, Goedecker, Stefan, Kanhere, D. G

“…Using the minima hopping global geometry optimization method on density functional potential energy surface, we have studied the structural and electronic…”
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Density Functional Investigations of Defect-Induced Mid-Gap States in Graphane by Pujari, Bhalchandra S, Kanhere, D. G

“…We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) having single and double vacancy defects. Our analysis of…”
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Why do gallium clusters have a higher melting point than the bulk? by Chacko, S, Joshi, Kavita, Kanhere, D G, Blundell, S A

“…Density functional molecular dynamical simulations have been performed on Ga17 and Ga13 clusters to understand the recently observed higher-than-bulk melting…”
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Density functional investigation of the interaction of acetone with small gold clusters by Shafai, Ghazal S, Shetty, Sharan, Krishnamurty, Sailaja, Shah, Vaishali, Kanhere, D G

“…The structural evolution of Au(n) (n=2, 3, 5, 7, 9, and 13) clusters and the adsorption of organic molecules such as acetone, acetaldehyde, and diethyl ketone…”
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Far-infrared absorption of water clusters by first-principles molecular dynamics by Lee, Mal-Soon, Baletto, F, Kanhere, D G, Scandolo, S

“…Based on first-principle molecular dynamic simulations, we calculate the far-infrared spectra of small water clusters (H(2)O)(n) (n = 2, 4, 6) at frequencies…”
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DFT Study of Al n (1−13) Clusters Encapsulated Inside Single Walled Carbon Nanotubes by Garg, Isha, Sharma, Hitesh, Dharamvir, Keya, Jindal, V. K, Kanhere, D. G

“…We have carried out a systematic investigation of encapsulation of Al n clusters for n = 1−13 inside armchair single walled carbon nanotubes (SWCNTs)(m,m) of…”
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Metallic clusters on a model surface: Quantum versus geometric effects by Blundell, S. A., Haldar, Soumyajyoti, Kanhere, D. G.

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Correction to “Growth and Structural Properties of Mg N (N = 10–56) Clusters: Density Functional Theory Study” by Heidari, Ideh, De, Sandip, Ghazi, S. M, Goedecker, Stefan, Kanhere, D. G

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Structural and Electronic Properties of Neutral and Ionic Ga n O n Clusters with n = 4−7 by Deshpande, Mrinalini, Kanhere, D. G, Pandey, Ravindra

“…We report the results of a theoretical study of neutral, anionic, and cationic Ga n O n clusters (n = 4−7), focusing on their ground-state configurations,…”
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Ground-state geometries and stability of NanMg (n = 1-12) clusters using ab initio molecular dynamics method by DHAVALE, A, KANHERE, D. G, MAJUMDER, C, DAS, G. P

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Finite-temperature behavior of small silicon and tin clusters: An ab initio molecular dynamics study by Krishnamurty, Sailaja, Joshi, Kavita, Kanhere, D. G., Blundell, S. A.

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