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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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Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (8), p.6794-685

2024

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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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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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Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory

Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (3), p.243-245

2023

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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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DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications

Materials science in semiconductor processing, 2022-07, Vol.145, p.106651, Article 106651

2022

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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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Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials

Applied physics. A, Materials science & processing, 2018, Vol.124 (1), p.1-9, Article 14

2018

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Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study

Energy technology (Weinheim, Germany), 2023-01, Vol.11 (1), p.n/a

2023

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Tailoring the donor moieties in TPA‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties

International journal of quantum chemistry, 2024-04, Vol.124 (7)

2024

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Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia

Journal of molecular modeling, 2022-06, Vol.28 (6), p.161-161, Article 161

2022

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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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A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

Frontiers in materials, 2021-12, Vol.8

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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Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study

Journal of science. Advanced materials and devices, 2022-09, Vol.7 (3), p.100457, Article 100457

2022

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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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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

Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes

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

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

Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory

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

DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications

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

Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials

Donor‐π‐Acceptor N‐Methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A Density Functional Theory Study

Tailoring the donor moieties in TPA‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties

Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia

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

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical 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

Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study

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

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