DFT

Peptide Bond Formation via Glycine Condensation in the Gas Phase

Four unique gas phase mechanisms for peptide bond formation between two glycine molecules have been mapped out with quantum mechanical electronic structure methods. Both concerted and stepwise mechanisms, each leading to a cis and trans glycylglycine …

Homogeneous and Heterogeneous Noncovalent Dimers of Formaldehyde and Thioformaldehyde: Structures, Energetics, and Vibrational Frequencies

This work provides the first characterization of five stationary points of the homogeneous thioformaldehyde dimer, (CH2S)2, and seven stationary points of the heterogeneous formaldehyde/thioformaldehyde dimer, CH2O/CH2S, with correlated *ab initio* …

Interstaple Dithiol Cross-Linking in Au25(SR)18 Nanomolecules: A Combined Mass Spectrometric and Computational Study

A systematic study of cross-linking chemistry of the Au25(SR)18 nanomolecule by dithiols of varying chain length, HS–(CH2)n–SH where n = 2, 3, 4, 5, and 6, is presented here. Monothiolated Au25 has six [RSAuSRAuSR] staple motifs on its surface, and …