Uneven Distributions of Electrons and Holes in Polycyclic Systems Exposed to Electric Field
Pages 623-630
F. Hajipour, S. Mohammad Azami
Enhanced Switching Behavior of (Z)-2-Phenyl-4-((phenylamino)methylene)-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one Driven by Hydrogen Transfer
Pages 631-642
Vahidreza Darugar, Mahmood Akbari, Fatemeh Shahin
TD-DFT, Vibrational Spectra, Molecular Docking, ADMET, and PASS Assessment as Potential Inhibitors of SARS-CoV-2 Alpha and Beta Variants of Uridine Derivatives
Pages 643-668
Md. Rithoan Hossain, S M Abe Kawsar
Assessment of Several Equations of State for the Calculation of Thermodynamic Coefficients of Solids
Pages 669-676
Abhay Prakash Srivastava, Brijesh Kumar Pandey, Anod Kumar Singh, Reetesh Srivastava, Harish Chandra Srivastava
Understanding the Decomposition Mechanism of Li2O2 in the Cathode of Li-O2 Battery with First Principles Molecular Dynamics
Pages 677-686
Md. Khorshed Alam, Shahariar Emon, Hiromitsu Takaba
Computational Study of the Competition and Interplay Among Complexes Resulting from the Interaction of Thionyl Fluoride with HSX Molecules (X = F, Cl, Br, and I)
Pages 687-699
Sara Miri, Lotfi Shiri, Yunes Abbasi, Mohammadmehdi Moradkhani
Spectral Measurements of a Novel Charge Transfer Complex Formed by a Heterocyclic Aromatic Amine and 1,4-Dinitrobenzene: A Combined Experimental and DFT Approach
Pages 701-720
Nasrin Azizi-Balabeigloo, Vahideh Hadigheh-Rezvan, Gholamreza Ebrahimzadeh-Rajaei, Ali Shamel
Preparation and Characterization of CdS/SnO2 Nanoparticles as Catalyst-degraded Products
Pages 721-729
Fadhela M. Hussein, Yousif Kadhim Abdulamir, Muhammed Mizher Radhi, Ramzei .R. ALAni, Emad Abbas Jaffar Al-Mulla
Repurposing FDA-approved Drugs as AlkB Dioxygenase Inhibitors: A Computational Approach to Enhance Cancer Therapy
Pages 731-742
El Mehdi Karim, Amal Bouribab, Fatima Sanini, Rodouan Touti, Abdelkbir Errougui, Samir Chtita
Density Functional Theory Approach on the Mechanism of Uncatalysed Oxidation of 4-[(4-Methylphenyl) amino]-4-oxobutanoic Acid by Alkaline Potassium Permanganate
Pages 743-754
Shashidhar S, Vidyavati A Shastry, Gurushantha K, Ravindra K S, Anusuya Devi, Asha P K
![Density Functional Theory Approach on the Mechanism of Uncatalysed Oxidation of 4-[(4-Methylphenyl) amino]-4-oxobutanoic Acid by Alkaline Potassium Permanganate](data/pcr/coversheet/891758318344.jpg)
Structural, Optical and Morphological Studies of TiO2 Incorporated MgZn2(PO4)2 Nanophosphors by Solid-state Reaction
Pages 755-766
B Sumalatha, Ch Rajyasree, K.V.Pavana Kumari, Sandhya Cole
Enhancing DSSC Efficiency through Anchoring Group Engineering in D-A-π-A Sensitizers: A TD-DFT Investigation
Pages 767-781
Jaouad Ouhrir, Yahya Mekaoui, Ikram Mennas, El Mostafa Benharaf, Souad Taja, Mohamed El Idrissi, Bouzid Manaut
Unveiling the Anti-Apoptotic Mechanism of Magnolialide as a Colorectal Cancer Inhibitor via Molecular Modeling, ADMET, and MMGBSA Analysis
Pages 783-796
Hung Duc Nguyen
Fe3O4/SBA-16-NH2 Nanocomposites: Synthesis, Characterization and Applications as a Phenobarbital Drug Release Systems
Pages 797-816
Mohammad Hossein Fekri, M. Razavi Mehr, S. Soleymani
