Search Results - "K. CHANDRAKUMAR"

Alkali-Metal-Induced Enhancement of Hydrogen Adsorption in C60 Fullerene:  An ab Initio Study by Chandrakumar, K. R. S, Ghosh, Swapan K

“…It is demonstrated that the doping of alkali metal atoms on fullerene, C60, remarkably enhances the molecular hydrogen adsorption capacity of fullerenes, which…”
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Reactivity Parameters and Substitution Effect in Organic Acids by Chakkamalayath, Jishnudas, Chandrakumar, K. R. S, Ghosh, Swapan K

“…We investigate a few density functional theory-based reactivity indices of chemistry, with a view to arrive at an intercomparison and also consider their…”
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Effect of nano-confinement on the structure and properties of water clusters: An ab initio study by Tripathy, Manoj K, Mahawar, Devendra K, Chandrakumar, K R S

“…An ab initio investigation on water clusters confined to armchair carbon nanotubes (CNT) with varying diameters has been performed using the density functional…”
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Enhanced Catalytic Activity of Ag/Rh Bimetallic Nanomaterial: Evidence of an Ensemble Effect by Roy, Anindita, Debnath, Biplab, Sahoo, Ramkrishna, Chandrakumar, K. R. S, Ray, Chaiti, Jana, Jayasmita, Pal, Tarasankar

“…A synergistic electronic interaction between the constituent metals in a bi/multimetallic system fine-tunes its catalytic property to be enhanced compared to…”
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Optimizing the Scintillation Kinetics of CsI Scintillator Single Crystals by Divalent Cation Doping: Insights from Electronic Structure Analysis and Luminescence Studies by Sisodiya, Durgesh Singh, Singh, Shiv Govind, Chandrakumar, K. R. S., Patra, Giri Dhari, Ghosh, Manoranjan, Pitale, Shreyas, Sen, Shashwati

“…Investigating the effect of codopants on the afterglow and pulse shape discrimination of Tl-doped CsI is very crucial for its successful applications in the…”
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SWNT Nucleation from Carbon-Coated SiO2 Nanoparticles via a Vapor−Solid−Solid Mechanism by Page, Alister J, Chandrakumar, K. R. S, Irle, Stephan, Morokuma, Keiji

“…Since the discovery of single-walled carbon nanotubes (SWNTs) in the early 1990s, the most commonly accepted model of SWNT growth on traditional catalysts…”
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Anomalous vibrational behavior of two dimensional tellurium: Layer thickness and temperature dependent Raman spectroscopic study by Yadav, Ram Ashish, Padma, N., Sen, Shashwati, Chandrakumar, K.R.S., Donthula, H., Rao, Rekha

“…[Display omitted] •Mechanical exfoliation of 2D tellurium, thickness verified by AFM, KPFM.•Layer thickness dependent Raman spectroscopic study- anomalous…”
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Nanoassembly of Dipolar Imidazoanthraquinone Derivatives Leading to Enhanced Hole Mobility by Siddiqui, Qamar T, Bhui, Prabhjyot, Muneer, Mohammad, Chandrakumar, K. R. S, Bose, Sangita, Agarwal, Neeraj

“…Imidazoanthraquinone-based high dipolar molecules (AQ01 and AQ02) were synthesized and characterized. Photophysical properties in various solvents suggested…”
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Efficient separation of hard actinides from rare earths using the functionalised silica gels by Das, Amrita, R. S. Chandrakumar, K., Paul, Bhaskar, Gupta, Jagannath, Gupta, Nidhi, Singh, Ajoy K., Kain, Vivekanand

“…[Display omitted] •Remarkably good selectivity for Th4+ over rare earths in nitric acid medium.•Kinetics of adsorption is fast.•Adsorption completely depends…”
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Electronic effects of ligand on the core of tetraorganodistannoxanes by Kushwah, Nisha, Wadawale, Amey, Kedarnath, G., Chandrakumar, K.R.S., Jain, Vimal K.

“…The electronic effect of ligands on the core of stannanoxanes was examined by synthesis and characterization (NMR, SC-XRD, DFT calculations) of diethyltin…”
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Effectiveness of ethylene diurea in ameliorating ozone stress in blackgram varieties (Vigna mungo L.) by Dhevagi, Periyasamy, Ramya, Ambikapathi, Poornima, Ramesh, Chandrakumar, K

“…Tropospheric ozone, a phytotoxic air pollutant, has inadvertently increased since industrial era and its effect on agricultural crops has gained urgent…”
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Enhanced adsorption and separation of zirconium and hafnium under mild conditions by phosphoric acid based ligand functionalized silica gels: Insights from experimental and theoretical investigations by Das, Amrita, Chandrakumar, K.R.S., Paul, Bhaskar, Chopade, Suresh M., Majumdar, Sanjib, Singh, Ajoy K., Kain, Vivekanand

“…[Display omitted] •Synthesis of new and modified phosphoric acid based functionalized silica gel.•Remarkable separation and selectivity of zirconium over…”
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First-principles identification of the origin for higher activity of surface doped carbon nanohorn: Impact on hydrogen storage by Banerjee, Paramita, Thapa, Ranjit, Rajkamal, A., Chandrakumar, K.R.S., Das, G.P.

“…Presence of curvature is considered as a tuning parameter to activate the hydrogen storage capability of carbon nanostructures. Here, we explicate the role of…”
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Assessment of AquaCrop model for simulating Baby corn (Zea mays L.) growth and productivity under different sowing windows and crop geometries by Sankar, T, Ramanathan, S P, Kokilavani, S, Chandrakumar, K, Kalarani, M K

“…The experiments were conducted at Agro Climate Research Centre, TNAU, Coimbatore. Calibration and validation of AquaCrop model was done using Winter and…”
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Beyond the Gold–Hydrogen Analogy: Doping Gold Cluster with H-atom–O 2 Activation and Reduction of the Reaction Barrier for CO Oxidation by Jena, Naresh K., Chandrakumar, K. R. S., Ghosh, Swapan K.

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Exploring adsorption and desorption characteristics of molecular hydrogen on neutral and charged Mg nanoclusters: A first principles study by Banerjee, Paramita, Chandrakumar, K.R.S., Das, G.P.

“…[Display omitted] •Mgm and Mgm+ nanoclusters as efficient media for adsorption of molecular hydrogen.•The average adsorption energy per hydrogen molecule is…”
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The Influence of Electric Field on the Global and Local Reactivity Descriptors:  Reactivity and Stability of Weakly Bonded Complexes by Kar, Rahul, Chandrakumar, K. R. S, Pal, Sourav

“…The response of the global and local reactivity density-based descriptors (chemical potential, hardness, softness, Fukui function, and local softness) in the…”
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DNA Base–Gold Nanocluster Complex as a Potential Catalyzing Agent: An Attractive Route for CO Oxidation Process by Jena, Naresh K, Chandrakumar, K. R. S, Ghosh, Swapan K

“…The important contribution of DNA to modern day nanobiotechnology is sometimes ascribed to its potential role as a programmable building block for the assembly…”
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Nanoscale Curvature-Induced Hydrogen Adsorption in Alkali Metal Doped Carbon Nanomaterials by Chandrakumar, K. R. S, Srinivasu, K, Ghosh, Swapan K

“…We have demonstrated through quantum chemical calculations that the reactivity of the carbon nanomaterials can be enhanced remarkably by introducing different…”
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Theoretical Investigation on the Structure and Electronic Properties of Hydrogen- and Alkali-Metal-Doped Gold Clusters and Their Interaction with CO: Enhanced Reactivity of Hydrogen-Doped Gold Clusters by Jena, Naresh K, Chandrakumar, K. R. S, Ghosh, Swapan K

“…The electronic structure and properties of pristine gold clusters Au n as well as the alkali-metal- and hydrogen-atom-doped clusters Au n−1X, where n = 2−8 and…”
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