We have performed a series of Car-Parrinello simulations to investigate the dissociation of H O in water. An intramolecular O-H bond length was chosen as the reaction coordinate and its value was increased in increments of 0.1 . At each point along the reaction coordinate, time-averaged ...
As the basic structure element, hydrogen bond (O:H–O) is universal to all phases of water and ice irrespective geometric configuration or fluctuation order. The O:H–O bond integrates the asymmetric, coupled, short-range intermolecular and intramolecular interactions, whose segmental length and ...
The H-bond interaction between the tautomeric cytosine-modeling system, 2-hydroxypyridine (2HP)/2-oxopyridine (2OP), with water is investigated using matri... A Dkhissi,L Houben,J Smets,... - 《Journal of Physical Chemistry A》 被引量: 342发表: 2000年 加载更多来源...
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The strength of the hydrogen bond formed between a water molecule and two α,β-dehydroalanine derivatives including Ac-ΔAla-NMe2 (1) and Ac-ΔAla-NHMe (2) in comparison with standard amino acid Ac-Ala-NMe2 (3) is studied by density functional theory (with M06-2X and B3LYP functionals...
Role of the HydroxylWater Hydrogen-Bond Network in Structural Transitions and Selectivity toward Cesium in Cs 0.38 (D 1.08 H 0.54 )SiTi 2 O 7 ·(D 0.86 H 0... Role of the hydroxyl-water hydrogen-bond network in structural transitions and selectivity toward cesium in Cs0.38(D1.08H0.54)...
H2C2 EIm ligand.Th e Cd—O bond l engths are in the range of O.225 4(2)- 0.26 1 7(2、nm and the Cd-N bond length is 0.221 7 (2)一O.235 4 (2) nm.The Cd(I) atoms are bri dged by BDC ligand s with an int ramolecular Cd ...
Key strategies include: (i) Fabricating nano- and micro-architectures with unique morphologies to increase the contact area with the electrolyte and shorten the path length of Li+ diffusion [11,12], (ii) incorporating highly conductive carbon matrices to prevent self-aggregation and enhance ...
Figure 2. Neutron diffraction X–H bond length data compared both to X-ray-data (light gray circles) and quantum-chemically optimized values (purple circles). Values for X = C, N, O, S, B are given. Reprinted, with permission, from [24]. Copyright 2012, by The American Chemical Socie...
Nevertheless, given the small change in optical pathlength μΔnL≈0.5 μm induced by low pressure water vapor, an ϵφ of a few nanometers represents a fractional error at the few percent level. As water vapor pressure increases, the reflecting surface moves farther into the dielectric ...