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48 ta ish

Ish: Selective detection of atmospheric pollutant gases on a B2C3N nanosheet: A comprehensive DFT, electronic structure, and topological analysis of adsorption mechanisms

  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. Ultrasensitive optoelectronic biosensor arrays based on twisted bilayer graphene superlattice

    Bowen Du, Xilin Tian, Zhi Chen +9

    Maqola20258 iqtibos
    ABI

  4. Determination of Mn Valence States in Nanocatalysts During Sustainable Syngas Conversion

    Zhiping Li, Duohua Liao, Guo Tian +8

    Maqola20257 iqtibos
    ABI

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

    Frank Weinhold

    Maqola20127 iqtibos
    ABI

  6. 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

  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. 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

  13. 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

  14. 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

  15. Sequential construction of stable nitrogen–oxygen compounds using high-throughput quantum mechanical calculations and customized machine learning model

    Chenyue Wang, Lei Zhang, Chuanyue Chen +7

    Maqola20253 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. Comparative study of the micro-mechanism of functional group selection at TMD-MXene interfaces: WSe2-Ti3C2Tx heterostructures via functional group substitution from group IV, V, VI, and VII as the prototype

    Zhixin Hou, Jieshi Chen, Yi Zheng +3

    Maqola20253 iqtibos
    ABI

  20. A synergistic interfacial engineering of NH2-MIL-125(Ti)/Ti3C2Tx heterojunction for sensing methyl parathion

    Huijun Guo, Huijun Guo, Xu Fan +6

    Maqola20263 iqtibos
    ABI

  21. Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube

    Mustafa Kurban, İskender Muz

    Maqola20202 iqtibos
    ABI

  22. 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

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

    Donatella Bálint, Lorentz Jäntschi

    Maqola20212 iqtibos
    ABI

  24. 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

  25. The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives

    Cinthia Ramírez-Martínez, Luis Ángel Zárate-Hernández, Rosa L. Camacho-Mendoza +3

    Maqola20232 iqtibos
    ABI