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43 ta ish

Ish: Selective gas sensing and electronic response of Al-decorated phographene (Al-d-PHOG) nanosheets: Insights from DFT and electron density 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. Exploring charge-transfer of 2D borophene in carbon nitride: boosting uranium photoreduction

    Yin Lu, Yonggang Zhao, Shuqing Wang +1

    Maqola20258 iqtibos
    ABI

  4. Ultrasensitive optoelectronic biosensor arrays based on twisted bilayer graphene superlattice

    Bowen Du, Xilin Tian, Zhi Chen +9

    Maqola20258 iqtibos
    ABI

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

    Frank Weinhold

    Maqola20127 iqtibos
    ABI

  6. Sulfur-doped g-C3N4/rGO porous nanosheets for highly efficient photocatalytic degradation of refractory contaminants

    Yanmei Zheng, Yuanyuan Liu, Xinli Guo +6

    Maqola20196 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. A cost-effective and sensitive voltammetric sensor for determination of baicalein in herbal medicine based on shuttle-shape α-Fe2O3 nanoparticle decorated multi-walled carbon nanotubes

    Jingtao Wu, Xiaodong Yue, Tianyu Wang +3

    Maqola20256 iqtibos
    ABI

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

    Eric M. Collins, Krishnan Raghavachari

    Maqola20205 iqtibos
    ABI

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

    Ze Yang, Wang Gao, Qing Jiang

    Maqola20205 iqtibos
    ABI

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

    Martin Bohlén, Kavitha Chelakara Satyanarayana, Kim Bolton

    Maqola20135 iqtibos
    ABI

  12. Tuning Gas Sensing Properties through Metal-Nanocluster Functionalization of 3D SnO<sub>2</sub> Nanotube Arrays for Selective Gas Detection

    Jia Yan, Yue Kang, Weihao Fang +2

    Maqola20254 iqtibos
    ABI

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

    Mohsen Doust Mohammadi, Nikolaos Patsalidis, Somnath Bhowmick +2

    Maqola20234 iqtibos
    ABI

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

    Hyuna Kwon, Anshuman Kumar, Mauro Del Ben +1

    Maqola20234 iqtibos
    ABI

  15. 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

    Maqola20254 iqtibos
    ABI

  16. Ultrasensitive electrochemical sensor for fenitrothion based on MIL-125 derived iron/titanium bimetallic oxides doped porous carbon composite

    Jiejun Li, Lin Li, Junjie Fei +3

    Maqola20243 iqtibos
    ABI

  17. 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

    Maqola20243 iqtibos
    ABI

  18. Fermi level induced band edge alignment and band bending in Ag3PO4/Cu2O p-n heterojunction for proficient photocatalytic applications

    Souman Pahi, Bikash Mahapatra, Abhijit Behera +2

    Maqola20233 iqtibos
    ABI

  19. Boosting Electromagnetic Wave Absorbing Capacity of Al<sub>2</sub>O<sub>3</sub> Coating Through In Situ Generating Nano TiO<sub>1.81</sub> From Ti<sub>2</sub>AlC MAX Phases

    Wenbo Yu, Chaosheng Ma, Yihu Ma +4

    Maqola20253 iqtibos
    ABI

  20. A computer-based study on the potential flutamide drug biosensor based on transition metal modified BN nanocage

    Osamah Abdulbari Khadhair, Ammar Yasir Ahmed, G. Padma Priya +8

    MaqolaAdvanced biosensing and bioanalysis techniquesMicrochemical Journal20252 iqtibos
    ABI

  21. Modification of graphenylene nanostructure as a promising material for adsorption and sensing of 5-fluorouracil: First-principles investigations

    Ali B.M. Ali, Abdulsalam Abdulsattar Abdulazez, G. Padma Priya +8

    MaqolaGraphene research and applicationsJournal of Molecular Graphics and Modelling20252 iqtibos
    ABI

  22. Pt decorated BN nanocage as an effective sensor material for the detection of 5-Fluorouracil anticancer drug

    Chou-Yi Hsu, A. A. Abdulaziz, G.Padma Priya +8

    MaqolaBoron and Carbon Nanomaterials ResearchMaterials Chemistry and Physics20262 iqtibos
    ABI

  23. The potential of increasing man-made air pollution to reduce rainfall over southern West Africa

    Gregor Pante, Peter Knippertz, Andreas H. Fink +1

    Maqola20212 iqtibos
    ABI

  24. Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors

    Donatella Bálint, Lorentz Jäntschi

    Maqola20212 iqtibos
    ABI

  25. Health effects of air pollutant mixtures (volatile organic compounds, particulate matter, sulfur and nitrogen oxides) – a review of the literature

    Emese Fazakas, Iulia A. Neamtiu, Eugen Gurzău

    Sharh maqola20232 iqtibos
    ABI