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Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells
Mehboob, Muhammad Yasir, Hussain, Riaz, Khan, Muhammad Usman, Adnan, Muhammad, Umar, Ali, Alvi, Muhammad Usman, Ahmed, Mahmood, Khalid, Muhammad, Iqbal, Javed, Akhtar, Muhammad Nadeem, Zafar, Fatiqa, Shahi, Mahrzadi Noureen
Published in Computational and theoretical chemistry (15.09.2020)
Published in Computational and theoretical chemistry (15.09.2020)
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Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies
Fazilath Basha A, Liakath Ali Khan, F., Muthu, S., Raja, M.
Published in Computational and theoretical chemistry (01.04.2021)
Published in Computational and theoretical chemistry (01.04.2021)
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First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X = I, Br, Cl) for solar cell applications
Ur Rehman, Jalil, Usman, Muhammad, Amjid, Sana, Sagir, Muhammad, Bilal Tahir, M., Hussain, Abid, Alam, Iftikhar, Nazir, Ruqia, Alrobei, Hussein, Ullah, Sami, Ali Assiri, Mohammed
Published in Computational and theoretical chemistry (01.03.2022)
Published in Computational and theoretical chemistry (01.03.2022)
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Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors
Mahmood, Asif, Irfan, Ahmad, Ahmad, Farooq, Ramzan Saeed Ashraf Janjua, Muhammad
Published in Computational and theoretical chemistry (01.10.2021)
Published in Computational and theoretical chemistry (01.10.2021)
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Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells
Shehzad, Rao Aqil, Iqbal, Javed, Khan, Muhammad Usman, Hussain, Riaz, Javed, Hafiz Muhammad Asif, Rehman, Ateeq ur, Alvi, Muhammad Usman, Khalid, Muhammad
Published in Computational and theoretical chemistry (01.07.2020)
Published in Computational and theoretical chemistry (01.07.2020)
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First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages
Rakib Hossain, Md, Mehade Hasan, Md, Ud Daula Shamim, Siraj, Ferdous, Tahmina, Abul Hossain, Md, Ahmed, Farid
Published in Computational and theoretical chemistry (01.03.2021)
Published in Computational and theoretical chemistry (01.03.2021)
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Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells
Siddique, Sabir Ali, Siddique, Muhammad Bilal Ahmed, Hussain, Riaz, Liu, Xin, Mehboob, Muhammad Yasir, Irshad, Zobia, Adnan, Muhammad
Published in Computational and theoretical chemistry (01.12.2020)
Published in Computational and theoretical chemistry (01.12.2020)
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Analysis of single and multi-wall carbon nanotubes (SWCNT/MWCNT) in the flow of Maxwell nanofluid with the impact of magnetic dipole
Kumar, Varun, Madhukesh, J.K., Jyothi, A.M., Prasannakumara, B.C., Ijaz Khan, M., Chu, Yu-Ming
Published in Computational and theoretical chemistry (01.06.2021)
Published in Computational and theoretical chemistry (01.06.2021)
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Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate
Vennila, M., Rathikha, R., Muthu, S., Jeelani, A., Irfan, Ahmad
Published in Computational and theoretical chemistry (01.11.2022)
Published in Computational and theoretical chemistry (01.11.2022)
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Combined electrochemical, DFT/MD-simulation and hybrid machine learning based on ANN-ANFIS models for prediction of doxorubicin drug as corrosion inhibitor for mild steel in 0.5 M H2SO4 solution
Abeng, Fidelis Ebunta, Anadebe, Valentine Chikaodili
Published in Computational and theoretical chemistry (01.11.2023)
Published in Computational and theoretical chemistry (01.11.2023)
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Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell
ul Ain, Qurat, Shehzad, Rao Aqil, Yaqoob, Umer, Sharif, Arooba, Sajid, Zubia, Rafiq, Sidra, Iqbal, Saleem, Khalid, Muhammad, Iqbal, Javed
Published in Computational and theoretical chemistry (01.06.2021)
Published in Computational and theoretical chemistry (01.06.2021)
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