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39 ta ish

Ish: Oxidation-state-dependent adsorption of iron and copper on a B3S quantum-dot-like model: A DFT study

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011126 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199685 iqtibos
    ABI

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

    Frank Weinhold

    Maqola201210 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

    Maqola20138 iqtibos
    ABI

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

    Eric M. Collins, Krishnan Raghavachari

    Maqola20207 iqtibos
    ABI

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

    Martin Bohlén, Kavitha Chelakara Satyanarayana, Kim Bolton

    Maqola20137 iqtibos
    ABI

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

    Hyuna Kwon, Anshuman Kumar, Mauro Del Ben +1

    Maqola20236 iqtibos
    ABI

  8. 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

    Maqola20215 iqtibos
    ABI

  9. 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

    Maqola20235 iqtibos
    ABI

  10. 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

    Maqola20234 iqtibos
    ABI

  11. A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages

    Ali Shokuhi Rad, Khurshid Ayub

    Maqola20163 iqtibos
    ABI

  12. Ni adsorption on Al12P12 nano-cage: A DFT study

    Ali Shokuhi Rad, Khurshid Ayub

    Maqola20163 iqtibos
    ABI

  13. 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

    Maqola20233 iqtibos
    ABI

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