Abstract Adsorption of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl) methyl]-1H-1,
2, 4-triazole-5 (4H)-thione (APT) with metal clusters are reported theoretically. APT is found …

The H-bond interaction between glycine and H2O has been studied by a combined
theoretical (DFT (B3LYP)/6-31 G**) and experimental (matrix-isolation FT-IR) methodology …

Raman scattering and Fourier-transform infrared (FT− IR) attenuated transmission
reflectance (ATR) spectra of two α-amino acids (α-AAs), ie, glycine and leucine, were …

The zwitterionic forms of the two simplest α-amino acids, glycine and l-alanine, in aqueous
solution and the solid state have been modeled by DFT calculations. Calculations of the …

Amino acids have been quite useful as models for understanding the thermodynamic
behavior and the state of solvation of proteins and peptides in solution, especially in deriving …

In this article, the stability of the conformers of 2-chloro-3-methylcyclohexan-1-one oxime
was investigated at the wB97XD/6-311G (d, p) level of theory. Using the self-consistent …

The relative stabilities of glycine tautomers involved in the intramolecular proton transfer are
investigated computationally by considering glycine‐water complexes containing up to five …

The water‐assisted tautomerization of glycine has been investigated at the B3LYP/6‐31+
G** level using supermolecules containing up to six water molecules as well as considering …

We report a study on different ionization states and conformations of the bimolecular (Gly) 2
system by means of quantum mechanical calculations. Optimized geometries for energy …

In this paper, using the mPW1PW91 functional, quantum chemical calculations were
employed to explore the effect of solvent on structure, electronic, reactivity, and 31 P NMR …