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Publikováno v:
The Journal of chemical physics. 155(19)
Amide I spectroscopy probes the backbone C=O stretch vibrations of peptides and proteins. Amide I spectra are often collected in deuterated water (D2O) since this provides a cleaner background in the Amide I frequency range; such data are often refer
Publikováno v:
The Journal of chemical physics. 155(9)
DNA strands are polymeric ligands that both protect and tune molecular-sized silver cluster chromophores. We studied single-stranded DNA C4AC4TC3XT4 with X = guanosine and inosine that form a green fluorescent Ag106+ cluster, but these two hosts are
Publikováno v:
The Journal of chemical physics. 155(8)
In this work, we investigated the effects of a single covalent link between hydrogen bond donor species on the behavior of deep eutectic solvents (DESs) and shed light on the resulting interactions at molecular scale that influence the overall physic
Publikováno v:
The Journal of chemical physics. 155(8)
Designing atom-precise bimetallic clusters with a relatively cost-effective and more abundant metal than Au (i.e., Ag) is desirable for the development of heterogeneous bimetallic cluster catalysts for industrial applications. Atom-precise Ag-based b
Autor:
Mariona Sodupe, Francesca Peccati
Publikováno v:
The Journal of chemical physics. 155(5)
Artificial amyloid-like nanofibers formed from short peptides are emerging as new supramolecular structures for catalysis and advanced materials. In this work, we analyze, by means of computational approaches, the preferred atomistic fibrillar archit
Autor:
Ackas Ali, Humayun Iqbal, Mohammad A. Halim, Mousumi Saha, Mahmudul Islam Rain, Sajjadur Rahman, Harmeet Kaur Chohan
Publikováno v:
The Journal of chemical physics. 155(4)
In this study, the quantum chemical properties, nonbonding interactions, and spectroscopic insights of a wide variety of choline chloride (ChCl)-based deep eutectic solvents were investigated employing molecular dynamics (MD), density functional theo
Autor:
De-en Jiang, Tongyu Liu
Publikováno v:
The Journal of chemical physics. 155(3)
Carboxylate groups have recently been explored as a new type of ligand to protect superatomic copper and silver nanoclusters, but little is known of the interfacial structure and bonding. Here, we employ density functional theory to investigate the i
Publikováno v:
The Journal of chemical physics. 154(21)
The electron-induced reactivity of 5-(4-chlorophenyl)-1H-tetrazole and 5-chloro-1-phenyl-1H-tetrazole was studied using a trochoidal electron monochromator quadrupole mass spectrometer experimental setup. 5-(4-chlorophenyl)-1H-tetrazole underwent dis
Publikováno v:
The Journal of chemical physics. 155(1)
Because of their closed shells, noble gas (Ng) atoms (Ng = Ne, Ar, Kr, and Xe) seldom take part in chemical reactions, yet finding such mechanisms not only is of scientific interest but also has practical significance. Following a recent work by Maye
Publikováno v:
The Journal of chemical physics. 153(22)
To advance our quest to understand the role of low energy electrons in biomolecular systems, we performed investigations on dissociative electron attachment (DEA) to gas-phase N-ethylformamide (NEF) and N-ethylacetamide (NEA) molecules. Both molecule