Article-Journal

Hemilability Modulation via Phosphane-Triazole Ligand Design: Impact on Catalytic Formic Acid Dehydrogenation
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Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds
Chemical bonds among carbon atoms are central to chemistry. A general working principle regarding these interactions is that these …
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Linnett is Back: Chemical Bonding through the Lens of Born Maxima
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Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Models
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Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors
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Organocatalytic CS2 insertion into epoxides in neat conditions: a straightforward approach for the efficient synthesis of Di- and tri-thiocarbonates
We reported the use of quaternary ammonium salts as organocatalysts for efficient di- and tri-thiocarbonate synthesis under neat …
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Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group
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Real Space Partitioning of the First Hyperpolarizability
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Refinement and Truncation of DNA Aptamers Based on Molecular Dynamics Simulations: Computational Protocol and Experimental Validation
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Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis
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