A Computational Study of Pressure-Induced Melting in LaFeO₃: Using DFT and Semi-Empirical Model
Pages 1-7
Abhay Prakash Srivastava, Brijesh Kumar Pandey
Synthesis, SC-XRD, HSA, DFT Calculations, and Molecular Docking Studies of a New CuI Complex Bearing the Bidentate Schiff Base Derived from Trimethylenediamine and 4-Cyanobenzaldehyde
Pages 9-27
H. Kargar, F. Abyar, M. Fallah-Mehrjardi, E. Acar, N. Dege, M. Ashfaq, K.S. Munawar, M.N. Tahir
In-situ Polymerization of (Acrylamide/bisacrylamide)/bentonite Composites and their Application for Dye Removal
Pages 29-42
Oussama Bouras, Tayeb Hocine, Kamel Ismet Benabadji, Brahim Bouras, Chaima Kahouadji, Abdelali Belaid, Zeyneb Mebarki, Karim Benhabib
A Comprehensive Theoretical Analysis of Carmustine Interaction with Graphene and Boron Carbon Nitride Nanoflakes: Implications of Solvent Dynamics from DFT and AIM Studies
Pages 43-59
Mahdi Rezaei Sameti, Khadigeh Nikkho
Benchmarking Density Functional Theory Methods for Proton Affinity Calculations of Amines
Pages 61-70
Younes Valadbeigi, Fatemeh Zamani
Pressure-Dependent Structural, Mechanical, and Thermal Behavior of Zr₅₀.₅Ti₄.₈Cu₁₉.₀Ni₁₁.₄Al₁₄.₃ Bulk Metallic Glass: A DFT and Equation of State Study
Pages 71-85
Abhay Prakash Srivastava, Brijesh Kumar Pandey, Advika Shanker
Kinetics and Mechanism of Liquid Phase Oxidation of Organic Compounds in the Presence of Cyclohexanone Transformation Products Acting as Antioxidants
Pages 87-95
Karina Sergeevna Sharaeva, Irina Vladimirovna Safarova, Shokhrukh M Okhirov, Elvira Razifovna Latypova, Anatoly Yakovlevich Gerchikov
DFT Exploration, MEP, Molecular Docking, and Drug-Likeness as Potent Inhibitors of Monkeypox Viruses of Glucopyranoside Derivatives
Pages 97-117
Tasfia Tabassum, Dr S M Abe Kawsar
Flavonoids from Algerian Propolis as Potent Antioxidants and ACE2 Receptor Inhibitors: Insights from Molecular Docking, ADME-Tox Prediction, DFT, and Molecular Dynamics
Pages 119-140
Yassine Aimene, Saida Seridi, Rafik Menacer, Asma Braik, Achour Seridi
QM Study on the Inhibition Mechanism and Antioxidative Ability of Kaempferol Glucoside as an Inhibitor of the α-Human Carbonic Anhydrase (XII) Cluster Model
Pages 141-158
Fatemeh Kianmehr, Mina Ghiasi
A One-pot Reaction Involving Furan Derivatives as Potential Corrosion Inhibitors for Carbon Steel in Acidic Environments: Insights from Electrochemical and Computational Analyses
Pages 159-171
Asmaa Y. Al-Baitai, Madeeha Mahmood
Eu3+ Ion-doped Lithium Cadmium Orthophosphate Nanopowders for Reddish Orange-emitting Solid-state Lighting Applications
Pages 173-194
Sandhya Cole, Shaik Azad Basha, Basina Veera Naveen Kumar, Kuna Srinivasarao, Kodamala Daniel, Somayajula Venkata Balasubramanyam
A Magnetic CuFe₂O₄@MXene/g-C₃N₄ Composite for Efficient Visible-Light Degradation of Dyes and Pharmaceuticals
Pages 195-208
Zahra Sayadi, Ensieh Ghasemin Lemraski, Zohreh Tahmasebi
Design and Computational Assessment of (1H-Pyrazolo[3,4-c] pyridin-5-yl) Sulfonamide Derivatives as Potent Hepatitis B Virus Capsid Assembly Modulators
Pages 209-226
Aicha Laoud, Abderahmane Belafriekh
![Design and Computational Assessment of (1H-Pyrazolo[3,4-c] pyridin-5-yl) Sulfonamide Derivatives as Potent Hepatitis B Virus Capsid Assembly Modulators](data/pcr/coversheet/231770462203.png)
Structure-Based Design and Identification of Novel Plasmodium Falciparum Falcipain-2 Binders
Pages 227-237
Sneha Roy, Shobhan Bose, Lopamudra Sarkar, Pinaki Pal, Smita Patra, Arindam Maity, Harishchandra Verma, V. Rathore, Sandesh rajmal Lodha, Jyoti Shrivastava, Debanjan Sen
