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Roberto Paciotti; Richard H. Fish*; Alessandro Marrone*, MD-DFT Computational Studies on the Mechanistic and Conformational Parameters for the Chemoselective Tyrosine Residue Reactions of G-Protein-Coupled Receptor Peptides with [Cp*Rh(H2O)3](OTf)2in Water To Form Their [(η6-Cp*Rh-Tyr#)-GPCR peptide]2+Complexes: Noncovalent H-Bonding Interactions, Molecular Orbital Analysis, Thermodynamics, and Lowest Energy Conformations.
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Sachin D. Yeole*, Quantum chemical study of molecular hydration of phenylxylopyranose sugar.
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Xuhui Lin*; Weiqin Tian; Wei Wu*; Yirong Mo*, Evidence for πCHR→dM bonding in transition metal carbene compounds (LnMCHR) and its decisive role in the α-agostic effect.
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Caio Lima Firme*, Local potential energy density model (LPE): Applications and limitations to quantify intra/intermolecular interactions.
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