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2024-05-03 |
Synthesis, Crystal Growth, Structural Characterization, Supramolecular Chemistry, and Theoretical Calculations of Methylenium Salts of Benzenesulfonates |
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ChemistrySelect, 9 (17) |
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10.1002/slct.202401272 |
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2024-02-20 |
Structural modification of A-C-A configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells |
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Journal of Molecular Graphics and Modelling, 129 () |
108722 |
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10.1016/j.jmgm.2024.108722 |
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2024-03-05 |
Impact of end-capped engineering on the optoelectronic characteristics of pyrene-based non-fullerene acceptors for organic photovoltaics |
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International Journal of Quantum Chemistry, 124 (5) |
e27344 |
2.30 |
1097-461X |
0020-7608 |
10.1002/qua.27344 |
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2024-01-03 |
Sensing applications of graphitic carbon nitride (g-C3N4) for sensing SO2 and SO3 – A DFT study |
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Physica B: Condensed Matter, 676 () |
415661 |
2.80 |
1873-2135 |
0921-4526 |
10.1016/j.physb.2024.415661 |
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2024-11-08 |
End-capped engineering of carbazole based dopant free hole transporting material with improved power conversion efficiency |
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0030-4026 |
10.1016/j.ijleo.2023.171537 |
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2021-11-22 |
Exploring the potential of tetraazaacene derivatives as photovoltaic materials with enhanced photovoltaic parameters |
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International Journal of Quantum Chemistry, 122 (1) |
e26817 |
2.30 |
1097-461X |
0020-7608 |
10.1002/qua.26817 |
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2024-10-28 |
Molecular engineering of tetraphenyl-based hole transporting materials to enhance photovoltaic properties of perovskite solar cells |
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3.10 |
1618-1336 |
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10.1016/j.ijleo.2023.171501 |
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2023-10-19 |
Sensing applications of graphitic carbon nitride (g-C3N4) for sensing SO2 and SO3 – A DFT study |
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Physica Scripta, 98 (12) |
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2.60 |
1402-4896 |
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2023-08-05 |
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters |
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Journal of Molecular Graphics and Modelling, 125 () |
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1873-4243 |
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2023-08-15 |
Quantum chemical study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n = 2–10) |
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Materials Science in Semiconductor Processing, 163 () |
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4.20 |
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10.1016/j.mssp.2023.107558 |
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2023-05-11 |
Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials |
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Journal of Molecular Graphics and Modelling, 123 () |
108505 |
2.70 |
1873-4243 |
1093-3263 |
10.1016/j.jmgm.2023.108505 |
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2023-07-01 |
Quantum chemical investigation of choline chloride-based deep eutectic solvents |
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Chemical Physics, 571 () |
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1873-4421 |
0301-0104 |
10.1016/j.chemphys.2023.111936 |
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2023-02-15 |
Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications |
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10.1016/j.jmgm.2023.108432 |
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2022-12-26 |
Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials |
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Structural Chemistry , 34 () |
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1.20 |
1573-8779 |
0022-4766 |
10.1007/s11224-022-02098-5 |
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2022-12-09 |
Environmentally affable and highly efficient donor material based on cyclopentadithiophene (CPDT) framework for remarkable organic solar cells |
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Optical Materials, 135 () |
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1873-1252 |
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10.1016/j.optmat.2022.113316 |
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2022-12-01 |
DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane |
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International Journal of Quantum Chemistry, 123 (6) |
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2.30 |
1097-461X |
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10.1002/qua.27060 |
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2022-11-07 |
Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties |
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Journal of Molecular Modeling, 28 (12) |
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0948-5023 |
1610-2940 |
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2025-04-26 |
Designing of Difluorobenzene Based Donor Molecules with Efficient Photovoltaic Properties towards High Performance Organic Solar Cells |
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Russian Journal of Physical Chemistry A , 96 (8) |
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0.70 |
1531-863X |
0036-0244 |
10.1134/S0036024422080234 |
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2022-12-15 |
DFT study of super-halogen (Al7) doped carbon nitride (C2N) and its nonlinear optical properties |
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133910 |
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1872-8014 |
0022-2860 |
10.1016/j.molstruc.2022.133910 |
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2025-04-26 |
A DFT study of nonlinear optical response of supersalt (Al(BH4)3) doped boron nitride |
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Journal of Taibah University for Science , 163 (1) |
621-631 |
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1658-3655 |
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10.1080/16583655.2022.2093092 |
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2022-06-18 |
Alkaline earth metals doped C2N with enhanced non-linear optical properties |
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Optik, 265 () |
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0030-4026 |
10.1016/j.ijleo.2022.169514 |
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2022-06-02 |
A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3) |
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Journal of Inorganic and Organometallic Polymers and Materials, 32 (10) |
3738–3764 |
3.90 |
1574-1451 |
1574-1443 |
10.1007/s10904-022-02371-4 |
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2022-05-28 |
Designing the optoelectronic properties of BODIPY and their photovoltaic applications for high performance of organic solar cells by using computational approach |
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Materials Science in Semiconductor Processing, 148 () |
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10.1016/j.mssp.2022.106812 |
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2022-05-23 |
Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study |
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2022-01-26 |
Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene |
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2021-08-07 |
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications |
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2025-04-26 |
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level |
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2021-05-26 |
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties |
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2022-03-05 |
DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior |
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2022-06-05 |
A DFT approach for finding therapeutic potential of two dimensional (2D) graphitic carbon nitride (GCN) as a drug delivery carrier for curcumin to treat cardiovascular diseases |
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2019-09-24 |
Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of para-nitroaniline |
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2020-07-08 |
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2021-04-16 |
Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory |
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2020-07-01 |
Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells |
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2021-06-01 |
Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell |
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2021-07-07 |
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells |
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2210-271X |
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2021-08-18 |
Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells |
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113416 |
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1872-7999 |
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2022-02-23 |
Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study |
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2021-11-26 |
Dopant Free Triphenylamine-Based Hole Transport Materials with Excellent Photovoltaic Properties for High-Performance Perovskite Solar Cells |
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2021-01-01 |
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2021-04-01 |
DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties |
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2021-06-30 |
Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations |
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2022-02-18 |
Designing phenyl-di-p-tolyl-amine-based asymmetric small molecular donor materials with favorable photovoltaic parameters |
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2025-04-26 |
Designing benzothiadiazole based highly efficient non-fullerene acceptor molecules for organic solar cells |
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2021-02-17 |
DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties |
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2022-05-01 |
Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20% |
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Solar Energy, 237 () |
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