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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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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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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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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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Unparalleled single-atom catalytic efficiency of TM@Al12P12 (TM = Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER)

Inorganic chemistry communications, 2024-11, Vol.169, p.113014, Article 113014

2024

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

Frontiers in materials, 2021-12, Vol.8

2021

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

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

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

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

Unparalleled single-atom catalytic efficiency of TM@Al12P12 (TM = Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER)

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

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

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

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

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

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

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

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

Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response

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

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

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

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

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

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

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

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

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

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