Search Results - "Ramachandran, C. N."

Structure, Stability, and Properties of Boron Encapsulated Complexes of C60, C59B, and C59N by Vinit, Ramachandran, C. N

“…Density functional studies are performed for the boron atom encapsulated complexes of C60, C59B, and C59N using B3LYP and B3LYP-GD2 functionals with 6-311G*…”
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Nitrogen Amelioration-Driven Carbon Dioxide Capture by Nanoporous Polytriazine by Chaudhary, Monika, Muhammad, Raeesh, Ramachandran, C. N, Mohanty, Paritosh

“…Nitrogen-enriched nanoporous polytriazines (NENPs) have been synthesized by ultrafast microwave-assisted condensation of melamine and cyanuric chloride. The…”
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Natural Gas Evolution in a Gas Hydrate Melt: Effect of Thermodynamic Hydrate Inhibitors by Sujith, K. S, Ramachandran, C. N

“…Natural gas extraction from gas hydrate sediments by injection of hydrate inhibitors involves the decomposition of hydrates. The evolution of dissolved gas…”
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Blue Shift in X−H Stretching Frequency of Molecules Due to Confinement by Shameema, O, Ramachandran, C. N, Sathyamurthy, N

“…The effect of spatial confinement on the properties of isoelectronic molecules HF, H2O, NH3, and CH4 has been studied by encapsulating them in a C60 fullerene…”
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Structure and Properties of Small Aurocarbons: A Selective Study by Ramachandran, C. N, Naumkin, Fedor Y

“…Gold clusters are versatile catalysts, and adding nonmetal dopants can allow tuning of their electronic properties via both shape and composition alteration…”
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Self-Assembling and Luminescent Properties of Chiral Bisoxadiazole Derivatives in Solution and Liquid-Crystalline Phases by Sivadas, Aneesh P, Rao, D. S. Shankar, Kumar, N. S. Saleesh, Prabhu, Deepak D, Varghese, Shinto, Ramachandran, C. N, Ongungal, Rahul M, Krishna Prasad, S, Das, Suresh

“…Herein, we report the synthesis, self-assembly, and electroluminescence characteristics of a new green-emitting, pseudodiscoid chiral molecule, OXDC,…”
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Tuning the Electronic and Optical Properties of Phenoxaborin Based Thermally Activated Delayed Fluorescent Materials: A DFT Study by Paras, Ramachandran, C N

“…The electronic and optoelectronic properties of molecules constituted by benzene as linker, phenoxaborin as acceptor coupled with different types of donor…”
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Tuning of the Singlet–Triplet Energy Gap of Donor-Linker-Acceptor Based Thermally Activated Delayed Fluorescent Emitters by Paras, Ramachandran, C. N.

“…Thermally activated delayed fluorescent emitters based on carbazole donor, benzonitrile acceptor with the linkers biphenyl, bipyridine and naphthalene are…”
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Effect of Electron-Donating Substituents and an Electric Field on the ΔE ST of Selected Imidazopyridine Derivatives: A DFT Study by Paras, Vivek, Sharma, Sanjay, Ramachandran, C. N.

“…A series of thermally activated delayed fluorescent (TADF) molecules having an imidazopyridine acceptor, a benzene linker, and a…”
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Optoelectronic Properties of Cycloparaphenylene–Carbon Nanotube Based Molecular Architectures by Joshi, Ankita, Ramachandran, C. N

“…Host–guest complexes comprising of cycloparaphenylene and carbon-based nanostructures have received enormous interest as a new class of materials in organic…”
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Substitution-induced band shifts and relative population of cis–trans azobenzene by Aggarwal, Anshul, Rajyan, Anubhav, Ramachandran, C. N.

“…The structure and absorption properties of a series of azobenzene derivatives are investigated using the density functional theoretical methods. The study…”
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Monomers Versus Prenucleation Clusters En Route to Polymorphism of Supramolecular Polymers by Elizebath, Drishya, Sharma, Sanjay, Varughese, Sunil, Ramachandran, C. N., Praveen, Vakayil K.

“…Abstract Polymorphism in supramolecular polymers is strongly correlated with the polymerization pathways underlying their formation. To effectively control…”
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Probing the Interaction of NO with C60: Comparison between Endohedral and Exohedral Complexes by Abdulla, Hadiya Mecheri, Gangwar, Peaush, Sajith, Pookkottu K., Ramachandran, C. N.

“…Recent advances in synthetic methodologies have opened new strategies for synthesizing stable metal-free electron spin systems based on fullerenes. Introducing…”
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Behavior of HF and (HF)2 inside a fullerene cage: An in silico study using different density functionals by Poddar, Arpita, Ramachandran, C. N., Chattaraj, Pratim Kumar

“…An in silico study on the properties of HF and its dimer inside C60 using density functional theory (DFT) based approaches is presented. For this purpose, 10…”
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Structure, Stability, and Properties of Boron Encapsulated Complexes of C 60 , C 59 B, and C 59 N by Vinit, Ramachandran, C N

“…Density functional studies are performed for the boron atom encapsulated complexes of C , C B, and C N using B3LYP and B3LYP-GD2 functionals with 6-311G* basis…”
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Probing the Interaction of NO with C 60 : Comparison between Endohedral and Exohedral Complexes by Abdulla, Hadiya Mecheri, Gangwar, Peaush, Sajith, Pookkottu K, Ramachandran, C N

“…Recent advances in synthetic methodologies have opened new strategies for synthesizing stable metal-free electron spin systems based on fullerenes. Introducing…”
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Effect of confinement on the electronic and optical properties of azobenzene: cucurbituril as a means of confinement by Gangwar, Peaush, Negi, Saurabh Singh, Ramanathan, Venkatnarayan, Ramachandran, C. N.

“…The host-guest complexes of cucurbituril and azobenzene are investigated using dispersion corrected density functional theoretical methods. Different…”
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Host-guest and guest-guest interactions in noble gas hydrates by Kaur, Surinder Pal, Ramachandran, C. N.

“…The encapsulation of noble gas atoms, helium, neon, argon and krypton in dodecahedral (DD) and its fused cages is studied using the dispersion corrected…”
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Optoelectronic and charge transport properties of the complex of carbon nanotube with perylene bisimide by Joshi, Ankita, Ramachandran, C. N.

“…In the present study we carried out an investigation on the structure and properties of the complex formed by adsorbing perylene bisimide (PBI) on the surface…”
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Hydrogen Peroxide Clusters:  The Role of Open Book Motif in Cage and Helical Structures by Elango, M, Parthasarathi, R, Subramanian, V, Ramachandran, C. N, Sathyamurthy, N

“…Hartree−Fock (HF) calculations using 6-31G*, 6-311++G(d,p), aug-cc-pVDZ, and aug-cc-pVTZ basis sets show that hydrogen peroxide molecular clusters tend to form…”
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