How Geometric Constraints Control the Hydride Position and Activity in [NiFe]-Hydrogenases and Their Biomimetic Complexes. [PDF]
Inorg ChemNiu S, Hall MB.
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An N-heterocyclic germylene with a versatile metal-binding pocket: insights into heterodinuclear bonding and reactivity. [PDF]
Chem SciKounalis E +5 more
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One-Pot Approach Towards Peptoids Synthesis Using 1,4-Dithiane-2,5-Diol via Multicomponent Approach and DFT-Based Computational Analysis. [PDF]
MoleculesShaheen M, Ali A.
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Encapsulation of greenhouse gases in clathrate hydrates with insights into structure, energetics, chemical interactions, and environmental implications. [PDF]
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Beyond Deshielding: NMR Evidence of Shielding in Hydridic and Protonic Hydrogen Bonds. [PDF]
J Chem Theory ComputManna D +6 more
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Abnormally Long O-O Bond in <i>trans</i>-HOON: An Exemplary Charge-Shift Bond. [PDF]
J Phys Chem AZhang H +5 more
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Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters. [PDF]
ACS OmegaAkman F, Kutlu B.
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AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine Learning. [PDF]
J Chem Inf ModelMorán-González L +3 more
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Investigating the electronic structure and adsorption of OCN<sup>-</sup> and CN<sup>-</sup> on Si<sub>12</sub>C<sub>12</sub> Fullerene-like cages using DFT and MD simulations. [PDF]
Sci RepSumayli A, Alshahrani SM.
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