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57 ta ish

Ish: Discriminative adsorption and sensing of air pollutants for public health by graphdiyne: irreversible adsorption and selectivity toward NO2 revealed by DFT

  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. Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives

    Frank Weinhold

    Maqola201211 iqtibos
    ABI

  4. 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

  5. Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning

    Eric M. Collins, Krishnan Raghavachari

    Maqola20208 iqtibos
    ABI

  6. Computational Studies of Poly(vinylidene fluoride)—Single Wall Carbon Nanotube Systems

    Martin Bohlén, Kavitha Chelakara Satyanarayana, Kim Bolton

    Maqola20138 iqtibos
    ABI

  7. Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: A comparative DFT study

    Christian A. Celaya, Luis Felipe Hernández‐Ayala, Fernando Buendía +2

    Maqola20216 iqtibos
    ABI

  8. A machine learning scheme for the catalytic activity of alloys with intrinsic descriptors

    Ze Yang, Wang Gao, Qing Jiang

    Maqola20206 iqtibos
    ABI

  9. 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

  10. 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

  11. Synthesis and structural characterization of nano‐sized metal complexes of 3‐(1‐methyl‐4‐hydroxy‐2‐oxo‐1,2‐dihydroquinolin‐3‐yl)‐2‐nitro‐3‐oxopropanoic acid. XRD, thermal, 3D modeling, and antitumor activity studies

    Mosad A. El‐ghamry, Hoda F. El‐Shafiy

    Maqola20216 iqtibos
    ABI

  12. Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations

    Mohsen Doust Mohammadi, Nikolaos Patsalidis, Somnath Bhowmick +2

    Maqola20236 iqtibos
    ABI

  13. Theoretical study of the interaction of trimethylamine with aluminium nitride nanotube and gallium-doped aluminium nitride nanotube

    Mohsen Doust Mohammadi, Hitler Louis, Hadi Afaridoon +1

    Maqola20235 iqtibos
    ABI

  14. Amide-functionalized g-C3N4 nanosheet for the adsorption of arsenite (As3+): Process optimization, experimental, and density functional theory insight

    Mohammad Khajavian, Sadegh Kaviani, Irina Piyanzina +3

    Maqola20245 iqtibos
    ABI

  15. 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

  16. RETRACTED: Therapeutic Potential of B <sub>12</sub> N <sub>12</sub> -X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

    Kelechi Chukwuemeka, Hitler Louis, Innocent Benjamin +4

    Maqola20234 iqtibos
    ABI

  17. Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations

    H.M. Badran, Kh.M. Eid, H.O. Al-Nadary +1

    Maqola20234 iqtibos
    ABI

  18. 2D Material Chemistry: Graphdiyne-based Biochemical Sensing

    Jiaofu Li, Changjin Wan, Cong Wang +2

    Maqola20204 iqtibos
    ABI

  19. Adsorption of gas molecule on Rh, Ru doped monolayer MoS2 for gas sensing applications: A DFT study

    Ruijuan Du, Wei Wu

    Maqola20213 iqtibos
    ABI

  20. Interpretations and DFT Calculations for Polypropylene/Cupper Oxide Nanosphere

    Mohamed G. El‐Desouky, M. Abd El–Wahab, A.A. El-Bindary +97

    Maqola20213 iqtibos
    ABI

  21. AlC3 monolayer: Highly responsive and selective gas sensing material for SF6 decomposed gases (SOF2, SO2F2 and SO2)

    I. Rhrissi, A. Bouhmouche, Youssef Arba +1

    Maqola20243 iqtibos
    ABI

  22. Global Burden of Chronic Respiratory Diseases

    Giovanni Viegi, Sara Maio, Salvatore Fasola +1

    Sharh maqola20203 iqtibos
    ABI

  23. Gas-Phase Interaction of CO, CO<sub>2</sub>, H<sub>2</sub>S, NH<sub>3</sub>, NO, NO<sub>2</sub>, and SO<sub>2</sub> with Zn<sub>12</sub>O<sub>12</sub> and Zn<sub>24</sub> Atomic Clusters

    Mohsen Doust Mohammadi, Hitler Louis, Udochukwu G. Chukwu +3

    Maqola20233 iqtibos
    ABI

  24. Ambient Air Pollution Increases the Risk of Cerebrovascular and Neuropsychiatric Disorders through Induction of Inflammation and Oxidative Stress

    Omar Hahad, Jos Lelieveld, Frank Birklein +3

    Sharh maqolaOchiq kirish20202 iqtibos
    ABI

  25. Environmental determinants of cardiovascular disease: lessons learned from air pollution

    Sadeer Al‐Kindi, Robert D. Brook, Shyam Biswal +1

    Sharh maqola20202 iqtibos
    ABI