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41 ta ish

Ish: DFT Insights into the Adsorption Mechanisms and Electronic Modulation of α-Phographene Toward Metal and Molecular Species: From Physisorption to Quasi Covalent Binding

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199691 iqtibos
    ABI

  3. Noncovalent Interactions in Crystalline Picolinic Acid N-Oxide: Insights from Experimental and Theoretical Charge Density Analysis

    Anastasia V. Shishkina, Vladimir Zhurov, A.I. Stash +3

    Maqola20139 iqtibos
    ABI

  4. Sustainable technologies for water purification from heavy metals: review and analysis

    Sreenath Bolisetty, Mohammad Peydayesh, Raffaele Mezzenga

    Sharh maqola20197 iqtibos
    ABI

  5. Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

    Hyuna Kwon, Anshuman Kumar, Mauro Del Ben +1

    Maqola20237 iqtibos
    ABI

  6. Highly efficient and regenerable amine-impregnated adsorbents: Mechanistic insights into glycerol modification for enhanced direct air capture

    Feng Yan, Heijin Chen, Tong Chi +5

    Maqola20256 iqtibos
    ABI

  7. A Review of Removal of Pollutants from Water/Wastewater Using Different Types of Nanomaterials

    Muhammad Tahir Amin, A. A. Alazba, Umair Manzoor

    Sharh maqola20146 iqtibos
    ABI

  8. Investigating the adsorption, electronic properties, and gas-sensing responses of NH3 on the B3S monolayer

    Mohamed J. Saadh, Sura Mohammad Mohealdeen, Nelly Esther Flores Tapia +5

    Maqola20236 iqtibos
    ABI

  9. The B3S monolayer as a two-dimensional material for seeing of HCHO molecules as environmental and water pollutants

    Yuan Li, Yu Fang, Weiqing Ning +6

    Maqola20246 iqtibos
    ABI

  10. Heavy metal removal from water/wastewater by nanosized metal oxides: A review

    Ming Hua, Shujuan Zhang, Bingcai Pan +3

    Sharh maqola20115 iqtibos
    ABI

  11. Role of nanomaterials as adsorbents in heavy metal ion removal from waste water: A review

    Shweta Wadhawan, Ayushi Jain, Jasamrit Nayyar +1

    Sharh maqola20195 iqtibos
    ABI

  12. A DFT/TD-DFT investigation of clozapine adsorption on B <sub>12</sub> Y <sub>12</sub> (Y = N, P) nanocages as vehicles for applications in schizophrenia treatment

    Charly Tedjeuguim Tsapi, Stanley Numbonui Tasheh, Aymard Didier Tamafo Fouégué +4

    Maqola20255 iqtibos
    ABI

  13. Selective Sensing Characteristics of Ca Doped BeO Nano-sized Tube toward H2O and NH3

    Maziar Noei, Vahid Zare-Shahabadi, Seyedeh Najmeh Razi

    Maqola20134 iqtibos
    ABI

  14. DFT analysis on the removal of dimethylbenzoquinones in atmosphere and water environments: ·OH-initiated oxidation and captured by (TiO2)n clusters (n=1–6)

    Feng‐Yang Bai, Shuang Ni, Yu Ren +3

    Maqola20194 iqtibos
    ABI

  15. Health Risks and Benefits of Seafood Consumption

    James H. Diaz, Chih‐Yang Hu

    Maqola20093 iqtibos
    ABI

  16. Risks of Copper and Iron Toxicity during Aging in Humans

    George J. Brewer

    Sharh maqola20093 iqtibos
    ABI

  17. Substituent effect on the cell voltage of nanographene based Li-ion batteries: A DFT study

    Xiaomao Wu, Zhenxing Zhang, Hamed Soleymanabadi

    Maqola20193 iqtibos
    ABI

  18. Charge transfer and nonlinear optical properties of anthraquinone D-π-A dyes in relation with the DFT based molecular descriptors and perturbational potential

    Nitesh N. Ayare, Vandana Kumari Shukla, Nagaiyan Sekar

    Maqola20203 iqtibos
    ABI

  19. Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT, QSAR and docking approaches

    Rhoda Oyeladun Oyewole, Abel Kolawole Oyebamiji, Banjo Semire

    Maqola20203 iqtibos
    ABI

  20. Heavy metal in drinking water its effect on human health and its treatment techniques – a review

    Sharh maqola20183 iqtibos
    ABI

  21. Self‐Reinforced Bimetallic Mito‐Jammer for Ca <sup>2+</sup> Overload‐Mediated Cascade Mitochondrial Damage for Cancer Cuproptosis Sensitization

    Chier Du, Xun Guo, Xiaoling Qiu +15

    Maqola20243 iqtibos
    ABI

  22. Machine learning prediction of hydrochar adsorption capacity for methylene blue with limited data: Inspired by generative adversarial network-based augmentation

    Chong Liu, Jingxian An, Xuan Cuong Nguyen +1

    Maqola20253 iqtibos
    ABI

  23. Phographene as a High-Performance Anode Material with High Specific Capacity and Fast Li Diffusion: From Structural, Electronic, and Mechanical Properties to LIB Applications

    Siby Thomas, Chi H. Lee, Saibal Jana +2

    Maqola20193 iqtibos
    ABI

  24. Synthesis and Application of Highly Active Dithiooxamide Functionalised Multi-Walled Carbon Nanotubes Toward Mercury Removal from Aqueous Solution

    Mirabi Ali, Shokuhi Rad Ali, Siadati Seyyed Amir +1

    Maqola20162 iqtibos
    ABI

  25. A study of dose response and organ susceptibility of copper toxicity in a rat model

    Vijay Kumar, Jayantee Kalita, U. K. Misra +1

    Maqola20142 iqtibos
    ABI