water/ hydrogen-bonded complexesglycolic acidwater moleculesab initio calculationsAb initio calculations are used to locate 12 and 17 local minima on the potential energy surfaces of the CH 2OHCOOH–H 2O and CH 2OHCOOH–H 2O–H 2O complexes, respectively. In the lowest-energy structure of ...
Once in contact with the water, the hydrogen bond replaces the complex of the PVA chain, thus creating a crystal domain. Microcrystal formation and hydrogen bonds will expel water molecules, resulting in hydrogels with a low swelling and high strength22 (Fig. S1). By uniformly distributing 10...
. These outstanding properties result from graphene׳s p-orbitals that create a dense, delocalized cloud that causes the repulsion of atoms and molecules trying to pass through these rings.159Therefore, graphene is impermeable, even to the smallest gas molecules like hydrogen and helium.160...
While manipulating the helicity of nanostructures is a challenging task, it attracts great research interest on account of its crucial role in better understanding the formation mechanisms of helical systems. For the supramolecular chirality in self-assembly systems, one challenge is how to understand ...
The effect is most dramatic in liquid water, where the rapidly fluctuating hydrogen-bond network results in vibrational excitons wherein O-H stretching motion is delocalized over multiple molecules. In this case, the nuclear potential energy surface is so complex that even simple cha...
The coordinated water molecules act as hydrogen bond donors and acceptors to the unbonded carboxylate oxygen atoms in adjacent monomers giving rise to a three-dimensional molecular network. 展开 关键词: heteroligand complexes o-hydroxybenzoic acid imidazole cadmium(II X-ray structure thermal analysis ...
Such structure can offer distinct features such as exhibiting different properties in each isolated part, having the capability of separate storage of different types of molecules (even incompatible ones), and implementing different functions in different kinds of pores, which can give rise to ...
USA) at 40 °C. The mobile phase was water containing 2 mM ammonium acetate and methanol and the gradient elution is shown in Supplementary Table3. The mass spectrometry data were collected in negative electrospray ionization mode (ESI-), with mass ranges of 80–1000 Da and 50–1000 ...
1). The water molecule also donates a hydrogen bond to the side chain O of a nearby asparagine from the polypeptide associated primarily with the opposite branch. Thus, residue PsaA-Asn604 is associated with ec2B and PsaB-Asn591 is associated with ec2A. Here we present the results from ...
Many-body perturbation theory up to second order in the Mller-Plesset partitioning has been used to calculate the correlation energy and the quasi-particle bands of a periodic two-dimensional system of hydrogen molecules. The exciton binding energies have been calculated using the first-order irreduc...