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45 ta ish

Ish: Branched [4]Phenylene molecular unit for adsorption, removal, and selective sensing of toxic and volatile gases: Insights from DFT and TD-DFT analyses

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011110 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199677 iqtibos
    ABI

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

    Frank Weinhold

    Maqola20127 iqtibos
    ABI

  4. 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

  5. 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

  6. 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

  7. 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

    Maqola20136 iqtibos
    ABI

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

    Eric M. Collins, Krishnan Raghavachari

    Maqola20205 iqtibos
    ABI

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

    Ze Yang, Wang Gao, Qing Jiang

    Maqola20205 iqtibos
    ABI

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

    Martin Bohlén, Kavitha Chelakara Satyanarayana, Kim Bolton

    Maqola20135 iqtibos
    ABI

  11. 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

  12. 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

  13. 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

    Maqola20214 iqtibos
    ABI

  14. 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

  15. Thermal [3+2] cycloaddition reactions as most universal way for the effective preparation of five-membered nitrogen containing heterocycles

    Jowita Kras, Mikołaj Sadowski, Karolina Zawadzińska +4

    Maqola20233 iqtibos
    ABI

  16. Impact of air pollution on the burden of chronic respiratory diseases in China: time for urgent action

    Wei‐jie Guan, Xueyan Zheng, Kian Fan Chung +1

    Sharh maqola20162 iqtibos
    ABI

  17. Air pollutants and early origins of respiratory diseases

    Dasom Kim, Zi Chen, Linfu Zhou +1

    Maqola20182 iqtibos
    ABI

  18. Chalcogenides encapsulated Pt-doped carbon quantum dot (Pt@CQD) as a carrier for the controlled release of lapachone: Outlook from theoretical calculations

    Gideon A. Okon, Daniel G. Malu, Hewa Y. Abdullah +5

    Maqola20242 iqtibos
    ABI

  19. Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study

    Bassey O. Ekpong, Hewa Y. Abdullah, Emmanuel Emmanuel +2

    Maqola20242 iqtibos
    ABI

  20. Graphene and graphene oxide for bio-sensing: General properties and the effects of graphene ripples

    Gulsah Yildiz, Majbritt Bolton‐Warberg, Firas Awaja

    Sharh maqola20212 iqtibos
    ABI

  21. Amino-Functionalized Ti<sub>3</sub>C<sub>2</sub> MXene Quantum Dots as Photoluminescent Sensors for Diagnosing Histidine in Human Serum

    Fanrong Ai, Chaojun Fu, Guojun Cheng +4

    Maqola20212 iqtibos
    ABI

  22. Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n = 5, 7, 10) clusters: A DFT benchmark study

    Sadegh Kaviani, Irina Piyanzina, Oleg V. Nedopekin +1

    Maqola20222 iqtibos
    ABI

  23. Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)

    Mohsen Doust Mohammadi, Hewa Y. Abdullah, Hitler Louis +2

    Maqola20232 iqtibos
    ABI

  24. Intertwining Density Functional Theory and Experiments in the Investigation of Gas Sensing Mechanisms: A Review

    Paulina Powroźnik, Maciej Krzywiecki

    Sharh maqola20252 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa1 iqtibos
    ABI