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Quantum confinement in hydrogen bond
(Wiley-Blackwell, 2015)
Quantum confinement in hydrogen bond
(Wiley-Blackwell, 2015)
Study of the Effects of Intramolecular and Intermolecular Hydrogen-Bonding Systems on the Polymerization of Amide-Containing Benzoxazines
(Wiley VCH Verlag, 2017-02-14)
Pure para and ortho position amide benzoxazines, pHBA-a and oHBA-a, are synthesized. The hydrogen bonding interactions occurring in pHBA-a and oHBA-a are studied by Fourier transform infrared (FT-IR) spectroscopy and proton ...
Carbonyl stretch of CH…O hydrogen-bonded methyl acetate in supercritical trifluoromethane
(American Institute of Physics, 2020-08-24)
Infrared spectroscopy in the gas phase was used to study the formation reaction of the CH⋯O hydrogen bonding complex involving the CH group of trifluoromethane, as a hydrogen donor, and the carbonyl group of methyl acetate, ...
Hydrogen bonds and heat diffusion in α‑helices: a computational study
(American Chemical Society, 2014)
Recent evidence has shown a correlation between the heat
diffusion pathways and the known allosteric communication pathways in
proteins. Allosteric communication in proteins is a central, yet unsolved,
problem in ...
Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
(American Chemical Society, 2014-08)
A theoretical study of magnetic properties of hydrogen peroxide in water has been carried out by means of Monte Carlo simulation and quantum mechanics calculations. The solvent effects were evaluated in supermolecular ...
Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
(Brasil, 2012)
B3LYP calculations, ChelpG atomic charges, and quantum theory of atoms in molecules (QTAIM) integrations were used to investigate the binary (1:1) and ternary (1:2) hydrogen-bonded complexes formed by aziridine (1) and ...
A study about regioisomeric hydroquinones with multiple intramolecular hydrogen bonding
(MDPI AG, 2017)
A theoretical exploration about hydrogen bonding in a series of synthetic regioisomeric antitumor tricyclic hydroquinones is presented. The stabilization energy for the intramolecular hydrogen bond (IHB) formation in four ...
Intramolecular Hydrogen Bond in Biologically Active o-Carbonyl Hydroquinones
(MDPI AG, POSTFACH, 2014)