دوره و شماره: دوره: 14 شماره: 1
تعداد مقالات: 15

A Computational Study of Pressure-Induced Melting in LaFeO₃: Using DFT and Semi-Empirical Model

صفحه 1 - 7   دوره 14    شماره 1
Srivastava, Abhay Prakash Pandey, Brijesh Kumar

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

صفحه 9 - 27   دوره 14    شماره 1
Kargar, H. Abyar, F. Munawar, K.S. Tahir, M.N. Fallah-Mehrjardi, M. Acar, E. Dege, N. Ashfaq, M.

In-situ Polymerization of (Acrylamide/bisacrylamide)/bentonite Composites and their Application for Dye Removal

صفحه 29 - 42   دوره 14    شماره 1
Bouras, Oussama Hocine, Tayeb Belaid, Abdelali Mebarki, Zeyneb Benhabib, Karim Benabadji, Kamel Ismet Bouras, Brahim Kahouadji, Chaima

A Comprehensive Theoretical Analysis of Carmustine Interaction with Graphene and Boron Carbon Nitride Nanoflakes: Implications of Solvent Dynamics from DFT and AIM Studies

صفحه 43 - 59   دوره 14    شماره 1
Rezaei Sameti, Mahdi Nikkho, Khadigeh

Benchmarking Density Functional Theory Methods for Proton Affinity Calculations of Amines

صفحه 61 - 70   دوره 14    شماره 1
Zamani, Fatemeh Valadbeigi, Younes

Pressure-Dependent Structural, Mechanical, and Thermal Behavior of Zr₅₀.₅Ti₄.₈Cu₁₉.₀Ni₁₁.₄Al₁₄.₃ Bulk Metallic Glass: A DFT and Equation of State Study

صفحه 71 - 85   دوره 14    شماره 1
Srivastava, Abhay Prakash Pandey, Brijesh Kumar Shanker, Advika

Kinetics and Mechanism of Liquid Phase Oxidation of Organic Compounds in the Presence of Cyclohexanone Transformation Products Acting as Antioxidants

صفحه 87 - 95   دوره 14    شماره 1
Sharaeva, Karina Sergeevna Safarova, Irina Vladimirovna Okhirov, Shokhrukh M Latypova, Elvira Razifovna Gerchikov, Anatoly Yakovlevich

DFT Exploration, MEP, Molecular Docking, and Drug-Likeness as Potent Inhibitors of Monkeypox Viruses of Glucopyranoside Derivatives

صفحه 97 - 117   دوره 14    شماره 1
Kawsar, Dr S M Abe Tabassum, Tasfia

QM Study on the Inhibition Mechanism and Antioxidative Ability of Kaempferol Glucoside as an Inhibitor of the α-Human Carbonic Anhydrase (XII) Cluster Model

صفحه 141 - 158   دوره 14    شماره 1
Kianmehr, Fatemeh Ghiasi, Mina

A One-pot Reaction Involving Furan Derivatives as Potential Corrosion Inhibitors for Carbon Steel in Acidic Environments: Insights from Electrochemical and Computational Analyses

صفحه 159 - 171   دوره 14    شماره 1
Mahmood, Madeeha Al-Baitai, Asmaa Y.

Flavonoids from Algerian Propolis as Potent Antioxidants and ACE2 Receptor Inhibitors: Insights from Molecular Docking, ADME-Tox Prediction, DFT, and Molecular Dynamics

صفحه 119 - 140   دوره 14    شماره 1
Aimene, Yassine Seridi, Saida Menacer, Rafik Braik, Asma Seridi, Achour

Eu3+ Ion-doped Lithium Cadmium Orthophosphate Nanopowders for Reddish Orange-emitting Solid-state Lighting Applications

صفحه 173 - 194   دوره 14    شماره 1
Cole, Sandhya Basha, Shaik Azad Naveen Kumar, Basina Veera Srinivasarao, Kuna Daniel, Kodamala Balasubramanyam, Somayajula Venkata

A Magnetic CuFe₂O₄@MXene/g-C₃N₄ Composite for Efficient Visible-Light Degradation of Dyes and Pharmaceuticals

صفحه 195 - 208   دوره 14    شماره 1
Sayadi, Zahra Ghasemin Lemraski, Ensieh Tahmasebi, Zohreh

Design and Computational Assessment of (1H-Pyrazolo[3,4-c] pyridin-5-yl) Sulfonamide Derivatives as Potent Hepatitis B Virus Capsid Assembly Modulators

صفحه 209 - 226   دوره 14    شماره 1
Laoud, Aicha Belafriekh, Abderahmane

Structure-Based Design and Identification of Novel Plasmodium Falciparum Falcipain-2 Binders

صفحه 227 - 237   دوره 14    شماره 1
Roy, Sneha Patra, Smita Maity, Arindam Verma, Harishchandra Rathore, V. Bose, Shobhan Sarkar, Lopamudra Pal, Pinaki Lodha, Sandesh Rajmal Shrivastava, Jyoti Sen, Debanjan
دانشگاه شهید بهشتی
Anonymous peer review
فارسی - Persian
داوری یک سو ناشناس