Crystal Structure of Benzene

Cox, Ε. G.

doi:10.1103/revmodphys.30.159

Cited by 164 publications

(81 citation statements)

References 12 publications

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“…The packing of the phenyl rings within the lipophilic sheets is similar to that observed in benzene (Cox, 1958), and in many other aromatic compounds. The hydrogen atom attached to C(12) lies almost equidistant (2.93 to 3-01 A) from all the carbon atoms in the phenyl ring at position (x-!2, x2 -y, -z).…”

Section: Hydrogen Bondingsupporting

confidence: 55%

Polymorphism of phenobarbitone: the crystal structure of 5-ethyl-5-phenylbarbituric acid monohydrate

Williams¹

1973

Acta Crystallogr Sect B

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Section: Hydrogen Bondingsupporting

confidence: 55%

Polymorphism of phenobarbitone: the crystal structure of 5-ethyl-5-phenylbarbituric acid monohydrate

Williams¹

1973

Acta Crystallogr Sect B

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“…The two-channel model has been proposed as a possible scenario for the occurrence of nonFermi liquid behavior in some heavy fermion compounds with cubic crystal symmetry. 31,38,39 In that case the occupied d-states correspond to the states of a low-lying non-magnetic doublet of the rare earth or actinide atoms, while the empty levels, described by bτ , constitute an excited doublet of local orbitals 39 . On the other hand, for the physical realization in terms of two-level-systems, the empty states (b † τ ) do not have direct physical meaning.…”

Section: A the Model And Physical Realizationsmentioning

confidence: 99%

“…23 One of the most powerful techniques in this context is the auxiliary boson technique [24][25][26] . It has two major advantages: (i) In its lowest order self-consistent approximation, the non-crossing approximation (NCA) [27][28][29] , it yields an accurate quantitative description of the single-channel Anderson model in equilibrium [29][30][31] down to low temperatures, although it does not capture correctly the Fermi liquid regime. The NCA even describes the infrared dynamics of the two-channel model correctly as one approaches zero temperature.…”

Section: In the 1980's Zawadowski And Vladarmentioning

confidence: 99%

Nonequilibrium dynamics of the Anderson impurity model

1998

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The M -channel Anderson impurity model (M = 1, 2) is studied in the Kondo limit with a finite voltage bias applied to the conduction electron reservoirs. Using the Non-Crossing Approximation (NCA), we calculate the local spectral functions, the differential conductance, and susceptibility at non-zero bias for symmetric as well as asymmetric coupling of the impurity to the leads. We describe an effective procedure to solve the NCA integral equations which enables us to reach temperatures far below the Kondo scale. This allows us to study the scaling regime where the conductance depends on the bias only via a scaling function. Our results are applicable to both tunnel junctions and to point contacts. We present a general formula which allows one to go between the two cases of tunnel junctions and point contacts. Comparison is also made between the conformal field theory and the NCA conduction electron self-energies in the two channel case.

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“…Structure B contains one T-shaped interaction between phenyl rings similar to those sometimes found in other calculations 5,19 and in the crystal structure of benzene. 20 In addition, it contains five C-H· · ·O H-bonds. Structure C contains three C-H· · ·O H-bonds in addition to the π -stacking interactions between the rings.…”

Section: Resultsmentioning

confidence: 99%

The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methods

Pohl¹,

Plumley²,

Dannenberg³

2013

The Journal of Chemical Physics

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We present density functional theory calculations designed to evaluate the importance of π -stacking interactions to the stability of in-register Phe residues within parallel β-sheets, such as amyloids. We have used a model of a parallel H-bonded tetramer of acetylPheNH 2 as a model and both functionals that were specifically designed to incorporate dispersion effects (DFs), as well as, several traditional functionals which have not been so designed. None of the functionals finds a global minimum for the π -stacked conformation, although two of the DFs find this to be a local minimum. The stacked phenyls taken from the optimized geometries calculated for each functional have been evaluated using MP2 and CCSD(T) calculations for comparison. The results suggest that π -stacking does not make an important contribution to the stability of this system and (by implication) to amyloid formation.

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Crystal Structure of Benzene

Cited by 164 publications

References 12 publications

Polymorphism of phenobarbitone: the crystal structure of 5-ethyl-5-phenylbarbituric acid monohydrate

Polymorphism of phenobarbitone: the crystal structure of 5-ethyl-5-phenylbarbituric acid monohydrate

Nonequilibrium dynamics of the Anderson impurity model

The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methods

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