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The Role of Quadratic-Linearly Radiating Heat Source with Carreau Nanofluid and Exponential Space-Dependent Past a Cone and a Wedge: A Medical Engineering Application and Renewable Energy
Mebarek-Oudina, Fateh, Dharmaiah, G., Balamurugan, K. S., Ismail, A. I., Saxena, Hemlata
Published in Journal of computational biophysics and chemistry (01.12.2023)
Published in Journal of computational biophysics and chemistry (01.12.2023)
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Efficient Cu Decorated Inorganic B12P12 Nanoclusters for Sensing Toxic COCl2 Gas: A Detailed DFT Study
Younas, Faiza, Mehboob, Muhammad Yasir, Ayub, Khurshid, Hussain, Riaz, Umar, Ali, Khan, Muhammad Usman, Irshad, Zobia, Adnan, Muhammad
Published in Journal of computational biophysics and chemistry (01.02.2021)
Published in Journal of computational biophysics and chemistry (01.02.2021)
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Investigation on 5-Isopropyl-2-Methylphenol via Quantum Chemicals, Pharmacokinetics, Molecular Docking and Cytotoxicity Evaluation Against Breast Cancer
Chandran, Kaliraj, Zochedh, Azar, Sultan, Asath Bahadur, Kathiresan, Thandavarayan
Published in Journal of computational biophysics and chemistry (01.02.2024)
Published in Journal of computational biophysics and chemistry (01.02.2024)
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An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study
Mohammadi, Mohsen Doust, Salih, Idris H., Abdullah, Hewa Y.
Published in Journal of computational biophysics and chemistry (01.02.2021)
Published in Journal of computational biophysics and chemistry (01.02.2021)
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Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor
Zochedh, Azar, Shunmuganarayanan, Athimoolam, Sultan, Asath Bahadur
Published in Journal of computational biophysics and chemistry (01.02.2024)
Published in Journal of computational biophysics and chemistry (01.02.2024)
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Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials
Mehboob, Muhammad Yasir, Hussain, Fakhar, Hussain, Riaz, Ali, Shaukat, Irshad, Zobia, Adnan, Muhammad, Ayub, Khurshid
Published in Journal of computational biophysics and chemistry (01.06.2021)
Published in Journal of computational biophysics and chemistry (01.06.2021)
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Assessment of Melia azedarach Plant Extracts Activity Against Hypothetical Protein of Mycobacterium tuberculosis via GC-MS Analysis and In Silico Approaches
Naveed, Muhammad, Ali, Imran, Aziz, Tariq, Ali, Nouman, Hassan, Ali, Rahman, Shafiq Ur, Aziz, Riffat, Alharbi, Metab
Published in Journal of computational biophysics and chemistry (01.04.2024)
Published in Journal of computational biophysics and chemistry (01.04.2024)
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Entropy Generation Analysis in Blood-Gold Casson Nanofluid Through Horizontal Wavy Channel with Velocity and Thermal Slips: Applications in Skin Diseases
Nazeer, Mubbashar, Irfan, Muhammad, Hussain, Farooq, Siddique, Imran
Published in Journal of computational biophysics and chemistry (01.05.2023)
Published in Journal of computational biophysics and chemistry (01.05.2023)
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Molecular Modeling Studies on 2,4-Disubstituted Imidazopyridines as Anti-Malarials: Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, In-Silico ADMET and Theoretical Analysis
Mali, Suraj N., Pandey, Anima
Published in Journal of computational biophysics and chemistry (01.05.2021)
Published in Journal of computational biophysics and chemistry (01.05.2021)
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Modeling of Mg12O11–X (X = B, N, P and S) Nanostructured Materials as Sensors for Melamine (C3H6N6)
Louis, Hitler, Udoh, Esther U., Amodu, Ismail O., Ekereke, Ernest E., Isang, Bartholomew B., Onyebuenyi, Izubundu B., Adeyinka, Adedapo S.
Published in Journal of computational biophysics and chemistry (01.12.2022)
Published in Journal of computational biophysics and chemistry (01.12.2022)
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Schiff Bases from α-ionone with Adenine, Cytosine, and l-leucine Biomolecules: Synthesis, Structural Features, Electronic Structure, and Medicinal Activities
Surendar, P., Pooventhiran, T., Rajam, Shameela, Irfan, Ahmad, Thomas, Renjith
Published in Journal of computational biophysics and chemistry (01.02.2022)
Published in Journal of computational biophysics and chemistry (01.02.2022)
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Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications
Adnan, Muhammad, Faisal, Muhammad, Hussain, Riaz, Usman Khan, Muhammad, Yaqoob, Junaid, Hussain, Fakhar, Siddique, Sabir Ali, Farooq, Umar, Cho, Churl-Hee, Lim, Jongchul
Published in Journal of computational biophysics and chemistry (01.09.2023)
Published in Journal of computational biophysics and chemistry (01.09.2023)
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Binary chemical reaction with activation energy in dissipative flow of non-Newtonian nanomaterial
Khan, M. Ijaz, Alzahrani, Faris
Published in Journal of theoretical & computational chemistry (01.05.2020)
Published in Journal of theoretical & computational chemistry (01.05.2020)
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Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study
Idrees, Ayesha, ur-Rehman, Ateeq, Waqas, Muhammad, Shaban, Mohamed, Al-Saeedi, Sameerah I., Alatawi, Naifa S., Ibrahim, Mahmoud A. A., Hasanin, Tamer H. A., Hadia, N.M.A., Khera, Rasheed Ahmad
Published in Journal of computational biophysics and chemistry (01.12.2023)
Published in Journal of computational biophysics and chemistry (01.12.2023)
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Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells
Atiq, Kainat, Hussain, Riaz, Adnan, Muhammad, Khan, Muhammad Usman, Irshad, Zobia, Yaqoob, Junaid, Khalid, Muhammad, Assiri, Mohammed A., Imran, Muhammad, Lim, Jongchul
Published in Journal of Computational Biophysics and Chemistry (01.12.2022)
Published in Journal of Computational Biophysics and Chemistry (01.12.2022)
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Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of para-nitroaniline
Muhammad, Shabbir, Shehzad, Rao Aqil, Iqbal, Javed, Al-Sehemi, Abdullah G., Saravanabhavan, M., Khalid, Muhammad
Published in Journal of theoretical & computational chemistry (01.09.2019)
Published in Journal of theoretical & computational chemistry (01.09.2019)
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