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Natural bond orbital
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Natural bond orbital
RIS
0.002
(Research Intensity Score)
Papers
298
Top papers
Creating Optimal Pockets in a Clathrochelate-Based Metal–Organic Framework for Gas Adsorption and Separation: Experimental and Computational Studies
2022 · 166 citations
Supramolecular clumps of μ2-1,3-acetate bridges of Cd(II)-Salen complex: Synthesis, spectroscopic characterization, crystal structure, DFT quantization's, and antifungal photodynamic therapy
2024 · 49 citations
Schiff bases from chlorine substituted anilines and salicylaldehyde: Synthesis, characterization, fluorescence, thermal features, biological studies and electronic structure investigations
2022 · 90 citations
Coupling Piezocatalysis and Photocatalysis in Bi 4 NbO 8 X (X = Cl, Br) Polar Single Crystals
2019 · 357 citations
Correlation of physicochemical properties with antioxidant activity in phenol and thiophenol analogues
2025 · 24 citations
Insight of development of two cured epoxy polymer composite coatings as highly protective efficiency for carbon steel in sodium chloride solution: DFT, RDF, FFV and MD approaches
2022 · 98 citations
Harnessing the synergistic effects of fabricated novel NBO/PANI nanocomposite for asymmetric supercapacitor with remarkable electrochemical performance
2025 · 21 citations
Metal–CO Bonding in Mononuclear Transition Metal Carbonyl Complexes
2021 · 142 citations
High entropy defective fluorite structured rare-earth niobates and tantalates for thermal barrier applications
2020 · 218 citations
Newest papers
Cationic beryllium–group 13 heterobimetallic dimetallocenes with a donor–acceptor bond
2026 · 1 citations
The adsorption of arsenic pollutants on M 12 O 12 (M = Be, Mg, Ca) nanoclusters: a computational perspective
2026
The Physical Origins of P–N Rotational Barriers in Aminophosphines
2026
Optimization of amino acid corrosion inhibitors based on quantum chemistry and molecular simulation
2026
Metal‐Centered Noncovalent Interactions: A Comparative Insight into π‐Hole‐ and σ‐Hole‐Directed Bonds
2026
Microwave-assisted synthesis, characterization, DFT/CAM-B3LYPD3BJ studies, NBO and QTAIM analysis of two new copper(II) complexes with ɑ-aminophosphonates
2026
Microwave-assisted synthesis, characterization, DFT/CAM-B3LYPD3BJ studies, NBO and QTAIM analysis of two new copper(II) complexes with ɑ-aminophosphonates
2026
Enhancing piezoelectric response and electric-field-induced strain in KNN-based ceramics for ultrasonic transducers
2026 · 1 citations
Chalcogen-Controlled Triplet Harvesting in Benzophenone-Derived Chromophores: A Theoretical Investigation of Excited-State Relaxation Pathways
2026
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