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Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response

New journal of chemistry, 2019, Vol.43 (15), p.5727-5736

2019

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Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response

RSC advances, 2021-01, Vol.11 (3), p.1569-1580

2021

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Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium‐doped silicon HoSin0/− (n = 10–18) nanoclusters

International journal of quantum chemistry, 2021-11, Vol.121 (21), p.n/a

2021

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Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation

Optics and laser technology, 2021-10, Vol.142, p.107231, Article 107231

2021

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DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases

Computational and theoretical chemistry, 2022-05, Vol.1211, p.113694, Article 113694

2022

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Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials

Dalton transactions : an international journal of inorganic chemistry, 2022-05, Vol.51 (21), p.8437-8453

2022

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Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants

Computational and theoretical chemistry, 2023-04, Vol.1222, p.114079, Article 114079

2023

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Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology

Journal of molecular liquids, 2022-11, Vol.366, p.120234, Article 120234

2022

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Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole

Computational and theoretical chemistry, 2021-05, Vol.1199, p.113221, Article 113221

2021

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Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor

RSC advances, 2022-01, Vol.12 (7), p.399-3923

2022

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Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy

Journal of molecular modeling, 2019-02, Vol.25 (2), p.47-13, Article 47

2019

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Mixed matrix membranes incorporated with sonication-assisted ZIF-8 nanofillers for hazardous wastewater treatment

Environmental science and pollution research international, 2019-12, Vol.26 (35), p.35913-35923

2019

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Exploring the potential of hydrophobic deep eutectic solvents for bioethanol separation using DFT and COSMO-RS model

Journal of molecular liquids, 2024-01, Vol.393, p.123665, Article 123665

2024

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Supported liquid membranes comprising of choline chloride based deep eutectic solvents for CO2 capture: Influence of organic acids as hydrogen bond donor

Journal of molecular liquids, 2021-08, Vol.335, p.116155, Article 116155

2021

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Synergic effect of pore size engineering and an applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defect-containing h-BN sheets

New journal of chemistry, 2020-05, Vol.44 (19), p.7891-791

2020

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Ultrasonic assisted synthesis of Zn(II) 2D coordination polymer and 4-nitroaniline photoluminescence sensing manifestation through DFT studies

Journal of coordination chemistry, 2022-06, Vol.75 (3-4), p.431-447

2022

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Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes

Molecules (Basel, Switzerland), 2023-08, Vol.28 (17), p.6283

2023

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Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials

ACS omega, 2021-11, Vol.6 (44), p.29852-29861

2021

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Bioresorbable antibacterial PCL‐PLA‐nHA composite membranes for oral and maxillofacial defects

Polymer composites, 2019-04, Vol.40 (4), p.1564-1575

2019

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Surface engineered mesoporous silica carriers for the controlled delivery of anticancer drug 5-fluorouracil: Computational approach for the drug-carrier interactions using density functional theory

Frontiers in pharmacology, 2023-04, Vol.14, p.1146562-1146562

2023

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RSM/ANN based optimized recovery of phenolics from mulberry leaves by enzyme-assisted extraction

Czech Journal of Food Sciences, 2019-01, Vol.37 (2), p.99-105

2019

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Alkali metals doped cycloparaphenylene nanohoops: Promising nonlinear optical materials with enhanced performance

Heliyon, 2023-11, Vol.9 (11), p.e21508-e21508, Article e21508

2023

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Synergy of high permeability and selectivity of superbase/choline chloride/urea solution impregnated membranes for CO2 capture

Carbon Capture Science & Technology, 2021-12, Vol.1, p.100019, Article 100019

2021

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Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction

ACS omega, 2023-10, Vol.8 (41), p.37820-37829

2023

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Novel Poly Deep Eutectic Solvents Based Supported Liquid Membranes for CO2 Capture

Frontiers in energy research, 2020-10, Vol.8

2020

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Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response

Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response

Theoretical exploration of global minima, magnetism, structural stability and growth pattern of holmium‐doped silicon HoSin0/− (n = 10–18) nanoclusters

Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation

DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases

Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials

Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants

Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology

Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole

Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor

Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy

Mixed matrix membranes incorporated with sonication-assisted ZIF-8 nanofillers for hazardous wastewater treatment

Exploring the potential of hydrophobic deep eutectic solvents for bioethanol separation using DFT and COSMO-RS model

Supported liquid membranes comprising of choline chloride based deep eutectic solvents for CO2 capture: Influence of organic acids as hydrogen bond donor

Synergic effect of pore size engineering and an applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defect-containing h-BN sheets

Ultrasonic assisted synthesis of Zn(II) 2D coordination polymer and 4-nitroaniline photoluminescence sensing manifestation through DFT studies

Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes

Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials

Bioresorbable antibacterial PCL‐PLA‐nHA composite membranes for oral and maxillofacial defects

Surface engineered mesoporous silica carriers for the controlled delivery of anticancer drug 5-fluorouracil: Computational approach for the drug-carrier interactions using density functional theory

RSM/ANN based optimized recovery of phenolics from mulberry leaves by enzyme-assisted extraction

Alkali metals doped cycloparaphenylene nanohoops: Promising nonlinear optical materials with enhanced performance

Synergy of high permeability and selectivity of superbase/choline chloride/urea solution impregnated membranes for CO2 capture

Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction

Novel Poly Deep Eutectic Solvents Based Supported Liquid Membranes for CO2 Capture

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