Dr. Shamsa Bibi

Associate Professor
Department of Chemistry

38

Journal Articals

3.51

Avg. Impact Factor

Full Name: Dr. Shamsa Bibi
Designation: Associate Professor
Qualification: Ph.D.
Specialization: Inorganic Chemistry/Theoretical and Computational Chemistry
Research Areas: Computational Chemistry - DFT, TD-DFT studies of Donor and Acceptor Materials for Organic Photovoltaics and Optoelectronic Devices, Quantum Dots for Dyes Sensitized Solar Cells, Anticancer Drugs, Drug Delivery Materials for applications. Thermally Activated Delayed Fluorescence Materials for OLEDs, Biopesticides in Sustainable Agriculture.
Address: Department of chemistry
Phone (Office): +92419200161 - Ext. 3309
Fax: +92419200764
EMail (Primary): shamsa.shafiq@uaf.edu.pk
HEC Approved Supervisor: Yes
External Profile(s): Google Scholar
Sr# Pub. Date Title Authors Journals Pages Imp. Fact. ISSN (Online) ISSN (Print) DOI URL HEC Cat.
1 2023-12-09 Solvent impact on the photochemical properties of anticancer drug PLX4720; a computational study Authors Inorganic Chemistry Communications, 157 (23) 111424 3.80 1879-0259 1387-7003 10.1016/j.inoche.2023.111424 https://www.sciencedirect.com/science/article/pii/S1387700323010365 W
2 2023-12-09 Solvent impact on the photochemical properties of anticancer drug PLX4720; a computational study Authors Inorganic Chemistry Communications, 157 (23) 111424 3.80 1879-0259 1387-7003 10.1016/j.inoche.2023.111424 https://www.sciencedirect.com/science/article/pii/S1387700323010365 W
3 2023-12-09 Solvent impact on the photochemical properties of anticancer drug PLX4720; a computational study Authors Inorganic Chemistry Communications, 157 (23) 111424 3.80 1879-0259 1387-7003 10.1016/j.inoche.2023.111424 https://www.sciencedirect.com/science/article/pii/S1387700323010365 W
4 2023-06-24 Newly Efficient Designed Benzothiadiazole (A-D- A-D-A topology) based Materials for Organic Photovoltaics: DFT Study” Authors Materials Today Communications , 36 () 106481 3.80 2352-4928 10.1016/j.mtcomm.2023.106481 https://www.sciencedirect.com/science/article/pii/S2352492823011728?casa_token=KbCVyd86jM4AAAAA:ko9Em5B4ayGBO-1d8UzeyfHt0ypg_ly-LA2D8lTPqVxyNQqn5coLnWawX0ry95aFMRcrxt9lUc4 W
5 2023-06-24 Newly Efficient Designed Benzothiadiazole (A-D- A-D-A topology) based Materials for Organic Photovoltaics: DFT Study” Authors Materials Today Communications , 36 () 106481 3.80 2352-4928 10.1016/j.mtcomm.2023.106481 https://www.sciencedirect.com/science/article/pii/S2352492823011728?casa_token=KbCVyd86jM4AAAAA:ko9Em5B4ayGBO-1d8UzeyfHt0ypg_ly-LA2D8lTPqVxyNQqn5coLnWawX0ry95aFMRcrxt9lUc4 W
6 2022-07-05 Recent advances in morphologically controlled synthesis of graphene oxide-based nanocomposite as catalyst and fuel additive Authors Journal of Physical Organic Chemistry, 35 (10) 4409 1.80 1099-1395 10.1002/poc.4409 https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4409?casa_token=mU36vqEQ3goAAAAA%3AaOPI7Zpp4GT6cn5Pv62URzbryN6D_tIHSnwQfDqS3TFaPVhCjRG-XT2WfisqKKBFUhAxvG7ybJshQQXl Y
7 2022-12-20 DFT study of oxidation mechanism of secnidazole as an emerging contaminant; Application as STIs control Authors Journal of Physical Organic Chemistry, 36 (4) 4480 1.80 1099-1395 10.1002/poc.4480 https://onlinelibrary.wiley.com/doi/full/10.1002/poc.4480?casa_token=svFekvkNuAMAAAAA%3AqYuaqt8sMMhmA-_jD5ttD_bSVzsOwlZIHfmJ4oTf_xGum3hnETu4FIjEz4S839X_5lGgRyFzmqcYZNME Y
8 2022-05-12 Insighting the systematic impact of shape, size and substitution of heteroatoms in quinoidal oligomers to tune their optoelectronic properties Authors Optical and Quantum Electronics, 54 (6) 356 3.00 0306-8919 10.1007/s11082-022-03724-6 https://link.springer.com/article/10.1007/s11082-022-03724-6 X
9 2022-03-29 Exploring the quinoidal oligothiophenes to their robust limit for efficient linear and nonlinear optical response properties Authors Chemical Papers , 76 (7) 4273-4288 2.20 0366-6352 10.1007/s11696-022-02167-3 https://link.springer.com/article/10.1007/s11696-022-02167-3 X
10 2022-03-29 Exploring the quinoidal oligothiophenes to their robust limit for efficient linear and nonlinear optical response properties Authors Chemical Papers , 76 (7) 4273-4288 2.20 0366-6352 10.1007/s11696-022-02167-3 https://link.springer.com/article/10.1007/s11696-022-02167-3 X
11 2022-02-21 Review of recent advancements in fluorescent chemosensor for ion detection via coumarin derivatives Authors Chemical Papers , 76 (6) 3303-3349 2.20 0366-6352 10.1007/s11696-022-02092-5 https://link.springer.com/article/10.1007/s11696-022-02092-5 X
12 2021-12-22 Insighting the functionally modified C60 fullerenes as an efficient nonlinear optical materials: A quantum chemical study Authors Materials Science in Semiconductor Processing, 141 () 106421 4.10 1873-4081 1369-8001 10.1016/j.mssp.2021.106421 https://doi.org/10.1016/j.mssp.2021.106421 W
13 2021-03-15 DFT analysis of different substitutions on optoelectronic properties of carbazole-based small acceptor materials for Organic Photovoltaics Authors Materials Science in Semiconductor Processing, 140 () 106381 4.10 1873-4081 1369-8001 10.1016/j.mssp.2021.106381 https://doi.org/10.1016/j.mssp.2021.106381 W
14 2021-09-13 Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties Authors ACS Omega, 6 (38) 24602-24613 3.51 2470-1343 10.1021/acsomega.1c03218 https://doi.org/10.1021/acsomega.1c03218 W
15 2021-08-17 Designing and Comparative Analysis of 3D Subphthalocyanines Based Non-Fullerene Acceptor Molecules as An Efficient Material for Organic Solar Cells Authors Optik, 246 () 167845 3.10 1618-1336 0030-4026 10.1016/j.ijleo.2021.167845 https://doi.org/10.1016/j.ijleo.2021.167845 X
16 2021-08-17 Designing and Comparative Analysis of 3D Subphthalocyanines Based Non-Fullerene Acceptor Molecules as An Efficient Material for Organic Solar Cells Authors Optik, 246 () 167845 3.10 1618-1336 0030-4026 10.1016/j.ijleo.2021.167845 https://doi.org/10.1016/j.ijleo.2021.167845 X
17 2021-08-09 Metal Doped Fullerene Complexes as Promising Drug Delivery Materials against COVID-19. Journal of Authors Chemical Papers , 75 (12) 6487-6497 2.20 0366-6352 10.1007/s11696-021-01815-4 https://doi.org/10.1007/s11696-021-01815-4 X
18 2021-06-25 DFT and TD-DFT studies of Phenothiazine Based Derivatives as Fluorescent Materials for Semiconductor Applications. Authors Materials Science in Semiconductor Processing, 134 () 106036 4.10 1873-4081 1369-8001 10.1016/j.mssp.2021.106036 https://doi.org/10.1016/j.mssp.2021.106036 W
19 2021-01-17 Dipoles in 4,12,4-graphyne Authors Applied Surface Science, 545 () 148991 6.70 1873-5584 0169-4332 10.1016/j.apsusc.2021.148991 https://doi.org/10.1016/j.apsusc.2021.148991 W
20 2021-05-01 Exploring the potential of novel phenolic compounds as potential therapeutic candidates against SARS-CoV-2, using quantum chemistry, molecular docking and dynamic studies Authors Bioorganic & Medicinal Chemistry Letters, 43 () 128079 2.70 1464-3405 0960-894X 10.1016/j.bmcl.2021.128079 https://doi.org/10.1016/j.bmcl.2021.128079 X
21 2020-12-25 Experimental and theoretical studies of Rhodamine B direct dye sorption onto clay-cellulose composite Authors Journal of Molecular Liquids, 328 () 115165 6.00 1873-3166 0167-7322 10.1016/j.molliq.2020.115165 https://doi.org/10.1016/j.molliq.2020.115165 W
22 2021-01-02 DFT and TDDFT Studies of Non-Fullerene Organometallic Based Acceptors for Organic Photovoltaics. Authors Journal of Inorganic and Organometallic Polymers and Materials, 31 (9) 1676-1687 4.00 1574-1443 10.1007/s10904-020-01833-x https://doi.org/10.1007/s10904-020-01833-x X
23 2021-01-11 Investigation analysis of optoelectronic and structural properties of cis‐ and trans‐structures of azo dyes: density functional theory study Authors Journal of Physical Organic Chemistry, 34 (6) e4183 1.80 1099-1395 0894-3230 10.1002/poc.4183 https://doi.org/10.1002/poc.4183 Y
24 2023-09-30 Exploring the Impact of Central Core Modifications Among Several Push-Pull Configurations to Enhance Nonlinear Optical Response Authors Journal of Molecular Graphics and Modelling, 100 () 107665 2.90 1873-4243 1093-3263 10.1016/j.jmgm.2020.107665 https://doi.org/10.1016/j.jmgm.2020.107665 X
25 2020-05-25 The effect of different aromatic conjugated bridges on optoelectronic properties of diketopyrrolopyrrole-based donor materials for organic photovoltaics Authors Journal of Molecular Modeling, 26 () 1-16 2.20 1610-2940 0948-5023 10.1007/s00894-020-4341-8 https://doi.org/10.1007/s00894-020-4341-8 Y
26 2019-12-30 A New Type of Aerostatic Thrust Bearing Controlled by High-speed Pneumatic Valve and a Novel Pressure Transducer Authors International Journal of Automotive and Mechanical Engineering, 16 (4) 7430-7446 1.00 2229-8649 2180-1606 10.15282/ijame.16.4.2019.16.0550 https://doi.org/10.15282/ijame.16.4.2019.16.0550 X
27 2019-01-19 Evaluation of a NIAB Gold castor variety for biodiesel production and bio-pesticide Authors Industrial Crops and Products, 130 () 634-641 5.90 1872-633X 0926-6690 10.1016/j.indcrop.2019.01.022 https://doi.org/10.1016/j.indcrop.2019.01.022 W
28 2019-12-10 Theoretical Investigation of Perylene Diimide derivatives as Acceptors to Match with Benzodithiophene based Donors for Organic Photovoltaic Devices. Authors Zeitschrift für Physikalische Chemie, 235 (4) 427-449 2.41 2196-7156 10.1515/zpch-2019-1451 https://doi.org/10.1515/zpch-2019-1451 X
29 2019-04-02 Designation and Match of Non‐Fullerene Acceptors with X‐Shaped Donors toward Organic Solar Cells Authors ChemistrySelect, 4 (13) 3654-3664 2.11 2365-6549 10.1002/SLCT.201803821 https://doi.org/10.1002/SLCT.201803821 X
30 2019-05-15 Effect of different topological structures (D-π-D and D-π-A-π-D) on the optoelectronic properties of benzo [2, 1-B: 3, 4-B́] dithiophene based donor molecules toward organic solar cells. Authors Solar Energy, 186 () 311-322 6.70 1471-1257 0038-092X 10.1016/j.solener.2019.04.043 https://doi.org/10.1016/j.solener.2019.04.043 W
31 2023-10-02 Substitutional effect of different bridging groups on optical and charge transfer properties of small bipolar molecules for OLEDs Authors Journal of Physical Organic Chemistry, 32 (11) e4000 1.80 1099-1395 0894-3230 10.1002/poc.4000 https://doi.org/10.1002/poc.4000 Y
32 2017-08-31 Theoretical study on hydrogen storage capacity of expanded h-BN systems. Authors Computational Materials Science, 139 () 335-340 3.30 1879-0801 0927-0256 10.1016/j.commatsci.2017.08.015 https://doi.org/10.1016/j.commatsci.2017.08.015 None
33 2016-02-19 Theoretical studies to investigate the effect of different cores and two different topologies on the optical and charge transfer properties of donor materials for organic solar cells Authors New Journal of Chemistry, 40 (4) 3693-3704 3.30 1369-9261 1144-0546 10.1039/C5NJ02412A https://doi.org/10.1039/C5NJ02412A W
34 2015-09-15 Theoretical studies of heteroatom-doping in TiO 2 to enhance the electron injection in dye-sensitized solar cells Authors RSC advances, 5 (97) 79868-79873 3.90 2046-2069 10.1039/C5RA15282H https://doi.org/10.1039/C5RA15282H W
35 2015-02-19 The ratio and topology effects of benzodithiophene donor–benzooxadiazole acceptor fragments on the optoelectronic properties of donor molecules toward solar cell materials Authors Physical Chemistry Chemical Physics, 17 (12) 7986-99 3.30 1463-9084 1463-9076 10.1039/C4CP05814C https://doi.org/10.1039/C4CP05814C Y
36 2013-09-10 X-Shaped donor molecules based on benzo [2, 1-b: 3, 4-b′] dithiophene as organic solar cell materials with PDIs as acceptors Authors Journal of Material Chemistry A, 1 (44) 13828-13841 11.90 2050-7488 10.1039/C3TA12421E https://doi.org/10.1039/C3TA12421E W
37 2023-12-12 A DFT study on removal of Mn and V from wastewater using Chitosan/Graphene oxide composite as adsorbent Authors Chemistry of Inorganic Materials, () 100030 0.91 2949-7469 https://doi.org/10.1016/j.cinorg.2023.100030 https://www.sciencedirect.com/science/article/pii/S2949746923000307 Y
38 2023-12-30 Exploring acceptor moieties modification in helicene-phenylamine-based small molecules for organic and perovskite solar cells Authors journal Energy Technology, 11 (12) 2301019 4.15 2194-4296 2194-4288 https://doi.org/10.1002/ente.202301019 https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202301019 W
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