Getting to the Bottom of Water

Hellemans, Alexander

doi:10.1126/science.283.5402.614

Cited by 20 publications

(16 citation statements)

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“…[9,15]. In fact the nodes exhibited by the Wannier function profiles clearly reflect the presence of an antibonding repulsive interaction seen as an oscillation around the bonding region (see Fig.…”

Section: Resultsmentioning

confidence: 99%

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Compton Anisotropy from Wannier Functions in the Case of Ice Ih

Romero

Silvestrelli

Parrinello

2000

phys. stat. sol. (b)

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Section: Resultsmentioning

confidence: 99%

“…The other relevant peak occurs at r 2:82 A, which is the oxygen±oxygen distance and has been interpreted in Refs. [9,15] as reflecting the partially covalent nature of the hydrogen bond. Note that this peak is absent in the gas phase.…”

Section: Resultsmentioning

confidence: 99%

Compton Anisotropy from Wannier Functions in the Case of Ice Ih

Romero

Silvestrelli

Parrinello

2000

phys. stat. sol. (b)

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“…If one focuses on the nature of effects underlying hydrogen bonding, it should be reasonable to expect covalent features in strong H-bonds where intermolecular distances are usually short. 16,17 But it is more remarkable that even conventional Hbonds such as OÀ ÀHÁÁÁO in ice 19,20 or NÀ ÀHÁÁÁO in urea 21 have been the subject of recent controversy 20,22 because of the interpretation of Compton profile anisotropies observed in ordinary ice and crystalline urea as direct experimental evidence for partial covalency of H-bonds. 19,21 After an exhaustive study of geometry details of 89,537 AÀ ÀHÁÁÁB bonds (A,B ¼ N,O) in 698 high-resolution protein structures, Baker and coworkers 23 con-cluded not only that electrostatics ignores the essential physics of H-bonds 23a but also stated explicitly its partial covalent nature.…”

Section: Introductionmentioning

confidence: 99%

Computational study of the process of hydrogen bond breaking: The case of the formamide–formic acid complex

Pacios

2006

J Comput Chem

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MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) quantum calculations are used to study the formamide-formic acid complex (FFAC), a system bound by two hydrogen bonds, N--H...O and O--H...O, that forms a bond ring at equilibrium. When the intermolecular separation between monomers R increases, this ring opens at a distance for which the weaker N--H...O bond breaks remaining the stronger O--H...O bond. The computational study characterizes that process addressing changes of interaction energy DeltaE, structure and properties of the electron density rho(r) as well as spatial distributions of rho(r), the electrostatic potential U(r), and the electron localization function eta(r). It is shown that the spatial derivatives of DeltaE, the topology of rho(r), and qualitative changes noticed in U(r) = 0 isocontours allow to identify a precise distance R for which one can say the N--H...O hydrogen bond has broken. Both levels of theory predict essentially the same changes of structure and electron properties associated to the process of breaking and virtually identical distances at which it takes place.

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“…[6] On the other hand, TFTs have a major disadvantage, namely lower speeds caused by the reduced charge carrier mobility, which finds it's origin in the huge density of traps (localized electronic states) inherent to amorphous materials, which in turn is caused by the lattice mismatch between the materials used for the insulator and active layer. However, this disadvantage is rapidly disappearing as technology is improved; field-effect mobilities show a sharp upward trend over the last decades [7] and now reach the 1 cm 2 V À1 s À1 range, which is sufficient for low-frequency applications. These same traps also cause a large threshold (switch-on) voltage in TFTs that makes them incompatible with real applications.…”

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confidence: 98%

Metal–Insulator–Metal Transistors

Stallinga

Roy

et al. 2008

Advanced Materials

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Electronic devices, especially non-linear ones, are normally fabricated from semiconductor materials, prominently silicon. Moreover, the transistor, an essential element in both analog and digital electronics, has had a tremendous impact on our society. One can say that it has revolutionized the world in just a couple of decades. This was all made possible by the unique and necessary properties of semiconductors. Or so it seems. Here it is shown that, in the so-called thin-film transistor architecture, any material can be used to fabricate a switching device. As an extreme case, a transistor is presented in which the active layer is made of a metal, to result in a metal-insulator-metal transistor. The devices have normal field-effect transistor characteristics and have some interesting advantages over their semiconductor counterparts, for example, an infinite on-off ratio and no lower limit to the dimensions of the devices, apart from a general enhanced flexibility in design.

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Getting to the Bottom of Water

Cited by 20 publications

References 0 publications

Compton Anisotropy from Wannier Functions in the Case of Ice Ih

Compton Anisotropy from Wannier Functions in the Case of Ice Ih

Computational study of the process of hydrogen bond breaking: The case of the formamide–formic acid complex

Metal–Insulator–Metal Transistors

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