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117 Papers found for "Computational Chemistry (117)"

Some Temperature Indices of the Chemical Structure of  Favipiravir

Abdul Hakeem, Abdul Rehman Soomro, Aijaz Shaikh, Irfan Ali, Shah Nawaz Phulpoto, Suhail Aslam

Pakistan Journal of Scientific and Industrial Research (Series A: Physical Sciences) | 2025

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STRUCTURAL, ELECTRONIC AND NATURAL BONDING ORBITALS (NBOS) ANALYSIS OF CHLOROBENZALDEHYDE SCHIFF BASES: A DFT STUDY

Muhammad Talha, Adnan Shahzad, Ikram Ud Din, Muhammad Jamil, Naila, Obaidullah Shah, Shakir Ullah, Sidra Saeed, Zahoor Ahmad

Spectrum of Engineering Sciences | 2025

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Computational and Pharmaceutical Studies of Chalcone Analogues as Potential Carbonic Anhydrase Inhibitors

Irshad Begum, Muhammad Muhammad, Noor Jahan, Sana Shamim, Tehseen Quds, Waqar Ahmad

Indus Journal of Bioscience Research (IJBR) | 2025

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Conformational analysis of temalastine

M. A. Haleem, Naheed Akhtar, Waseem Ahmed

Karachi University journal of science | 2004

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Potential energy Calculations of 4’-Fluoro-4-1[4-(2-pyridyl)-1-Piperazinyl] Butyrophenone (asaperone)

I.M.Kidwai, M.A. Haleem, M.Ismail, Naheed Akhtar

Karachi University journal of science | 1995

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Potential Energy Calculations of (RS)-1, 4-Dibenzoyl-CIS-2,5Dimethyl Piperazine

I.M.Kidwai, M. Ismail, M.A. Haleem, Naheed Akhter

Karachi University journal of science | 1994

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Computational Study of Site-Specific Correlations among Oxygen Reduction Intermediates on Pd3Y (111)

Masoud Aryanpour

Journal of advanced catalysis science and technology | 2014

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Computational Docking-Based Evaluation of Novel β-Lactam Analogues Against Treponema pallidum via RhoGTPase-Activating Protein (1RT2) Inhibition for Enhanced Antisyphilitic Activity

Anjali Goyal, Bhawani Shankar Verma, Khushboo Rani, Manjoor Ahamad Syed, Prem Shankar Gupta, Sanjay Mishra, Sumita Singh, Vinod Madhaorao Thakare

Journal of Neonatal Surgery | 2025

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Validation of the Novel QSAR-SBDD Integrated Methodology in Quest To Develop NCES as Antitubercular Agents

A. Elphine Prabahar, A. K. Saxena, Sarfaraz Ahmed

Journal of Neonatal Surgery | 2025

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Synthesis, PASS Prediction, Molecular Docking and Pharmacokinetic Studies of Newer 1,3,4-Thiadiazole Hybrids Of P-Thymol as Antidiabetic Agents

Dattatraya S. Kale, Ganesh R. Borse, Rahul T. Bhoi, Sanjay B. Sonawale, Santosh B. Katariya

Journal of Neonatal Surgery | 2025

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