A5042085418- Graphene research and applications
- Fullerene Chemistry and Applications
- Molecular Junctions and Nanostructures
- Electrocatalysts for Energy Conversion
- MXene and MAX Phase Materials
- 2D Materials and Applications
- Advanced Chemical Physics Studies
- Synthesis and Properties of Aromatic Compounds
- Boron and Carbon Nanomaterials Research
- Fuel Cells and Related Materials
- Luminescence and Fluorescent Materials
- Organic Electronics and Photovoltaics
- Perovskite Materials and Applications
- Dendrimers and Hyperbranched Polymers
- Mechanical and Optical Resonators
- Chalcogenide Semiconductor Thin Films
- Quantum Dots Synthesis And Properties
- Advanced battery technologies research
- Advanced Polymer Synthesis and Characterization
- Spectroscopy and Quantum Chemical Studies
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Sensor and Energy Harvesting Materials
- Innovative Microfluidic and Catalytic Techniques Innovation
- Surface Chemistry and Catalysis
- Porphyrin and Phthalocyanine Chemistry
Shri Vile Parle Kelavani Mandal
2022
Temple University
2016-2019
Temple College
2019
Philadelphia University
2018-2019
Indian Institute of Technology Bombay
2013-2017
Jawaharlal Nehru Centre for Advanced Scientific Research
2015
Bangalore University
2015
We show that intercalation of cations (Na+, Ca2+, Ni2+, and Co2+) into the interlayer region 1T-MoS2 is an effective strategy to lower overpotential for hydrogen evolution reaction (HER). In acidic media onset potential with intercalated ions lowered by ∼60 mV relative pristine (onset ∼180 mV). Density functional theory (DFT) calculations a lowering in Gibbs free energy H-adsorption (ΔGH) on these structures intercalant-free 1T-MoS2. The DFT suggest Na+ results ΔGH close zero. Consistent...
We report superior hydrogen evolution activity of metal-free borocarbonitride (BCN) catalysts.
In this paper, optical and electronic properties of diamond shaped graphene quantum dots (DQDs) have been studied by employing large-scale electron-correlated calculations. The computations performed using the \pi-electron Pariser-Parr-Pople model Hamiltonian, which incorporates long-range Coulomb interactions. influence electron-correlation effects on ground excited states has included means configuration-interaction approach, used at various levels. Our calculations revealed that...
Several years ago, Angliker et al. [ Chem. Phys. Lett. 1982 , 87 208 ] predicted nonacene to be the first linear acene with triplet state 1(3)B2u as ground state, instead of singlet 1(1)Ag state. However, contrary that prediction, in a recent experimental work, Tönshoff and Bettinger Angew. Int. Ed. 2010 49 4125 demonstrated has Motivated by this finding, we decided perform systematic theoretical investigation nature low-lying excited states long acenes, an emphasis on singlet-triplet gap,...
Magnetic-energy harvesting in a centimeter-sized free-standing (BEDT-TTF)C60 charge-transfer single crystal is demonstrated. The shows sensitive magnetic-, thermal-, and mechanical-sensing ability, with an excellent piezoresistance coefficient of -5.1 × 10-6 Pa-1 . self-powered sensing performance, together its solution processability flexibility, endow it the capability driving new generation noncontact magnetic-energy technologies.
In this paper, we present a detailed theory of the triplet states oligoacenes containing up to seven rings, i.e., starting from naphthalene all way heptacene. particular, results on optical absorption first excited state 1(3)B(2u)(+) these oligomers, computed using Pariser-Parr-Pople model Hamiltonian, and correlated electron approach employing configuration-interaction methodology at various levels. Excitation energies triplets obtained by our calculations are in good agreement with...
Development of inexpensive and efficient photo- electro-catalysts is vital for clean energy applications.
Significance Photostrictive compounds are promising device materials because of their fundamental photophysical properties and light-induced strain applications. Although molecular charge-transfer crystals exhibiting light–matter interactions have been successfully deployed in optoelectronics, an air-stable material that couples photons electrons, achieving photostriction through the coupling light mechanical degrees freedom, has not yet discovered. Herein, we report a substantial dilation...
Two-dimensional van der Waals heterostructures are of considerable interest for the next generation nanoelectronics because their unique interlayer coupling and optoelectronic properties. Here, we report a modified Langmuir-Blodgett method to organize two-dimensional molecular charge transfer crystals into arbitrarily vertically stacked heterostructures, consisting bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF)/C60 poly(3-dodecylthiophene-2,5-diyl) (P3DDT)/C60 nanosheets. A strong...
Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting.
In this paper we present a detailed computational study of the electronic structure and optical properties triply-bonded hydrocarbons with linear, graphyne substructures, aim identifying their potential in opto-electronic device applications. For purpose, employed correlated electron methodology based upon Pariser-Parr-Pople model Hamiltonian, coupled configuration interaction (CI) approach, studied structures containing up to 42 carbon atoms. Our calculations, large-scale CI expansions,...
The technological importance of higher acenes has led to resurgence interest in synthesizing them e.g. octacene, nonacene and decacene [1]. Recently, Tönshoff Bettinger have synthesized octacene [2]. Motivated by their work, we performed large scale calculations linear optical absorption decacene. Methodology adopted our work is based upon Pariser-Parr-Pople model (PPP) Hamiltonian, along with largescale multi-reference singles-doubles configuration interaction (MRSDCI) approach.
The technological importance of higher acenes has led to resurgence interest in synthesizing such as octacene, nonacene etc. Recently, Tönshoff and Bettinger [2010 Angew. Chem. Int. Ed. 49 4125] have synthesized octacene nonacene. Motivated by their work, we performed large-scale calculations linear optical absorption Methodology adopted our work is based upon Pariser-Parr-Pople model (PPP) Hamiltonian, along with multi-reference singles-doubles configuration interaction (MRSDCI) approach.
The technological importance of higher acenes has led to resurgence interest in synthesizing such as octacene, nonacene etc.[1] Recently, Tonshoff and Bettinger have synthesized octacene [2]. Motivated by their work, we performed large scale calculations linear optical absorption compared the results with experimental work. Methodology adopted our work is based upon Pariser-Parr-Pople model (PPP) Hamiltonian, along large-scale multi-reference singles-doubles configuration interaction...