Search Results - "Devlal, Kamal"

Size and shape effects on the band gap of semiconductor compound nanomaterials by Singh, Madan, Goyal, Monika, Devlal, Kamal

“…The size- and shape-dependent band gap energy of semiconductor compound nanomaterials (SCNs) is formulated. The model theory is based on the cohesive energy of…”
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Computational study of non-linear optical and electrical properties of 1,3-dinitropyrene by Lakhera, Shradha, Rana, Meenakshi, Devlal, Kamal, Dhuliya, Vivek

“…This study aims to explore the optoelectronic properties of a pyrene derivative 1,3-dinitropyrene using density functional theory to determine molecular…”
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Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach by Lakhera, Shradha, Devlal, Kamal, Rana, Meenakshi, Celik, Ismail

“…Clitoria ternatea is a flowering plant with promising medicinal plants with a wide variety of active phytochemicals. The present study aimed at the…”
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Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study by Lakhera, Shradha, Rana, Meenakshi, Devlal, Kamal

“…The present study deals with the investigation of the change in the hyperpolarizability of Pentacene-2,5-dione (PD) on the introduction of the gold (Au) and…”
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Theoretical study on spectral and optical properties of essential amino acids: a comparative study by Lakhera, Shradha, Rana, Meenakshi, Devlal, Kamal

“…In the present work, a theoretical study has been performed targeting essential amino acids (EAA)  Histidine , Isoleucine, Leucine, Lysine, Methionine,…”
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Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges by Lakhera, Shradha, Rana, Meenakshi, Devlal, Kamal

“…Context The present study accounts for the quantum chemical and nonlinear optical properties of the combination of para -aminobenzoic acid and 7-diethylamino…”
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Investigation of the electronic and optical activity of halogen-substituted 2-nitrotoulene by density functional theory by Lakhera, Shradha, Rana, Meenakshi, Devlal, Kamal

“…The enhancement of Nonlinear optical (NLO) activity of the 2-nitrotoulene (2NT) after the substitution of the halogens (F, Cl, Br, and I) at the para position…”
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Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations by Lakhera, Shradha, Devlal, Kamal, Ghosh, Arabinda, Chowdhury, Papia, Rana, Meenakshi

“…The unavailability of a proper drug against SARS-CoV-2 infections and the emergence of various variants created a global crisis. In the present work, we have…”
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A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach by Lakhera, Shradha, Rana, Meenakshi, Devlal, Kamal, Celik, Ismail, Yadav, Rohitash

“…Tridax procumbens is a flowering plant of the Asteraceae family with a wide range of medicinal uses like anti-inflammatory, anti-diabetic, anti-microbial,…”
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In silico investigation of phytoconstituents of medicinal herb ‘Piper Longum’ against SARS-CoV-2 by molecular docking and molecular dynamics analysis by Lakhera, Shradha, Devlal, Kamal, Ghosh, Arabinda, Rana, Meenakshi

“…[Display omitted] •Holistic approach of Piper longum, a medicinal plant to avenge against COVID-19.•Active phytoconstituent of medicinal plant l-asarinin…”
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Structural and vibrational study of molecular interaction in a ternary liquid mixture of benzylamine, ethanol and benzene by Hema, Bhatt, Tara, Arya, Pratibha, Dhondiyal, Charu Ch, Tiwari, Himani, Devlal, Kamal

“…The structural study of the non-covalent interactions in the ternary mixture of benzylamine (BA), ethanol and benzene has been attempted through Density…”
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Thioglycolic Acid Capped CdTe Quantum Dots as Sensors for the Detection of Hazardous Heavy Metal Ion Cu2+ in Water by Rana, Meenakshi, Devlal, Kamal

“…Nowadays, the major concerns to human health are toxic heavy metal contamination. So, there has been an urgent requirement for trustworthy and quick methods…”
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Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study by Lakhera, Shradha, Devlal, Kamal, Rana, Meenakshi

“…Abstract The reported study is motivated by our previously done experimental demonstration of the optical limiting behavior of para -aminobenzoic acid and…”
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Photovoltaic characteristics of organic heterocyclic 2,9-dimethyl quinacridone in different solvents using DFT approach by Lakhera, Shradha, Rana, Meenakshi, Devlal, Kamal, Kanagathara, N., Janczak, Jan

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Investigation of nonlinear optical responses of organic derivative of imidazole: imidazole-2-carboxaldehyde by Lakhera, Shradha, Rana, Meenakshi, Devlal, Kamal

“…In the present work, we explored the nonlinear optical properties of imidazole-2-carboxaldehyde, which is an aromatic derivative of imidazole. Optimization has…”
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Quantum Mechanical Study of Three Aromatic Bioactive Fatty Alcohol Compounds with Nonlinear Optical and Potential Light Harvesting Properties by Lakhera, Shradha, Devlal, Kamal, Rana, Meenakshi, Dhuliya, Vivek

“…In the present work, Quantum mechanical properties of three different organic compounds [(2S)-1-(4-nitrophenyl) pyrrolidin-2-yl] methanol (NPPM),…”
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Influence of the substitution of different functional groups on the gas sensing and light harvesting efficiency of zero-dimensional coronene quantum dot: A first principle DFT study by Lakhera, Shradha, Devlal, Kamal, Rana, Meenakshi, Dhuliya, Vivek

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Photovoltaic characteristics of organic heterocyclic2,9-dimethyl quinacridone in different solvents using DFT approach by Lakhera, Shradha, Rana, Meenakshi, Devlal, Kamal, Kanagathara, N., Janczak, Jan

“…[Display omitted] •Photovoltaic properties of 2,9-dimethyl quinacridone were investigated.•Chemical reactivity of 2,9-diethyl quinacridone was…”
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Utilization of methyclothiazide adsorbed with malonamide for quantum chemical applications: A DFT and DFT-D2/D3 studies by Lakhera, Shradha, Devlal, Kamal, Rana, Meenakshi

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Investigation of optical and electrical properties of Pyrrole-2-carboxyldehyde (PCL) in PVA polymer matrix by Rana, Meenakshi, Devlal, Kamal

“…•Sodium dodecyl sulphate (SDS) shows unique encapsulation behaviour.•SDS forms complex with Pyrrole-2-carboxyldehyde (PCL).•Entrapping behaviour of micellar…”
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