Papers classic

In a number of classic papers Hohenberg, Kohn and Sham established a theoretical framework for justifying the replacement of die many-body wavefiinction by one-electron orbitals [15, 20, 21]. In particular, they proposed that die charge density plays a central role in describing the electronic stnicture of matter. A key aspect of their work was the local density approximation (LDA). Within this approximation, one can express the exchange energy as... 

In two classic papers [18, 46], Calm and Flilliard developed a field theoretic extension of early theories of micleation by considering a spatially inliomogeneous system. Their free energy fiinctional, equations (A3.3.52). has already been discussed at length in section A3.3.3. They considered a two-component incompressible fluid. The square gradient approximation implied a slow variation of the concentration on the... 

In his classical paper, Renner [7] first explained the physical background of the vibronic coupling in triatomic molecules. He concluded that the splitting of the bending potential curves at small distortions of linearity has to depend on p, being thus mostly pronounced in H electronic state. Renner developed the system of two coupled Schrbdinger equations and solved it for H states in the harmonic approximation by means of the perturbation theory. 

The hquid-phase chlorination of benzene is an ideal example of a set of sequential reactions with varying rates from the single-chlorinated molecule to the completely chlorinated molecule containing six chlorines. Classical papers have modeled the chlorination of benzene through the dichlorobenzenes (14,15). A reactor system may be simulated with the relative rate equations and flow equation. The batch reactor gives the minimum ratio of... 

Two now classical papers 61MI40400, 62JCS2927) contain almost all the experimental thermochemical data on pyrazole and indazole. Heats of combustion determined by Zimmerman (61MI40400) have been used by Dewar to calculate the heats of atomization (Table 25) (69JA796). Quantum mechanical calculations, carried out by Dewar (69JA796) or Olivella 81JHC1189), gave accurate empirical values. 

The thermal and photolytic processes have been extensively studied in connection with the mechanism (concerted or diradical) and the stereochemistry of the decomposition. For a classical paper see (66JA3963) and for more recent studies, Table 33. 

Experimental evidence presented in a classic paper bv Coghill and De Vaney ("Ball Mill Grinding, U.S. Bur. Mines Tecti. Publ. 581, 1937) indicated that the efficiency of battered reject balls was about 11 percent less than that of new spherical balls. These and other results have been graphically presented (Rose and Sullivan, Ball Rod andTube Mills, Chemical Pubnshing Co., NY, 1958). 

Can any number of identical subunits be accommodated in the asymmetric unit while preserving specificity of interactions within an icosahedral arrangement This question was answered by Don Caspar then at Children s Hospital, Boston, and Aaron Klug in Cambridge, England, who showed in a classical paper in 1962 that only certain multiples (1, 3, 4, 7...) of 60 subunits are likely to occur. They called these multiples triangulation numbers, T. Icosahedral virus structures are frequently referred to in terms of their trian-gulation numbers a T = 3 virus structure therefore implies that the number of subunits in the icosahedral shell is 3 x 60 = 180. 

Macchi et al. [9] made an extensive study of water injection cycles in their two classic papers and their results are worth a detailed study. Some of their calculations (for ISTIG, RWI and HAT) are reproduced in Figs. 6.18-6.20, all for surface intercooling (parallel calculations for evaporative intercooling are given in the original papers). 

The treatment of transverse shear stress effects in plates made of isotropic materials stems from the classical papers by Reissner [6-26] and Mindlin [6-27. Extension of Reissner s theory to plates made of orthotropic materials is due to Girkmann and Beer [6-28], Ambartsumyan [6-29] treated symmetrically laminated plates with orthotropic laminae having their principal material directions aligned with the plate axes. Whitney [6-30] extended Ambartsumyan s analysis to symmetrically laminated plates with orthotropic laminae of arbitrary orientation. 

Cohen, S. N., Chang, A. C. Y, Boyer, H. W., and Helling, R. B., 1973. Construction of biologically functional bacterial plasmids in vitro. Proceedings of the National Academy of Sciences U.S.A. 70 3240 — 3244. The classic paper on the construction of chimeric plasmids. 

Southern, E. M., 1975. Detection of specific sequences among DNA fragments separated by gel electrophoresis. Journal of Molecular Biology 98 503-517. The classic paper on die idendficadon of specific DNA sequences through hybridizadon widi unique probes. 

Jagendorf, A. T, and Uribe, E., 1966. ATP formadon caused by acid-base transidon of spinach chloroplasts. Proceedings of the National Academy of Sciences, USA 55 170-177. The classic paper providing the first experimental verificadon of Mitchell s chemiosmodc hypodiesis. 

Panel). Most of the basic processes were established almost a century and a half ago, but a coherent theoretical explanation was not available until the publication in 1938 of the classic paper by R, W. Gurney and N. F. Mott. (Pwc. Roy. Soc. A164, 151-67 (1938)). Since then the subject has stimulated a vast amount of fundamental research in wide areas of solid-state chemistry and physics. 

The breakthrough for molecular applications came with Boys s classic paper (1950) on the use of Gaussian-type orbitals (GTOs). These basis functions have an exponential dependence of exp (— (ar /al)) rather than exp(—( r/ao))-The quantity a is called the Gaussian exponent. Normalized Is and 2p GTOs are... 

It became apparent that these STO-hG minimal basis sets were not particularly adequate for the accurate prediction of molecular geometries, and this failing was attributed to their lack of flexibility in the valence region. The next step was to give a little more flexibility to the STO- Gbasis sets, whilst retaining their computational attractiveness. The classic paper is that by Ditchfield, Hehre and Pople. 

A combination of quantum mechanics and molecular mechanics, where one treats a small part of the system (e.g. the solute) by means of quantum mechanics and the remainder by MM, provides a powerful tool for studies of structure and reactivity. It all started with the classic paper due to Warshel and Levitt. 

In their classic paper Mathematical Problems in the Complete Quantum Predictions of Chemical Phenomena , Boys and Cook (1960) divided the determination of an ab initio electronic wavefunction into distinct logical stages which include the... 

The catalytic effect of protons, of bifunctional catalysts, and of base is demonstrated in the amination of chloro derivatives of pyridazine, pyrimidine, and s-triazine (Tables V and VI). Anilino-s-triazines containing NH groups act as catalysts in their own formation. The catalytic action of protons on anhino-dechlorination of 2-chloro-4,6-diamino-s-triazine and of 2-amino-4-chloropyrimidine was reported in the classic paper by Banks. ... 

In the middle of the nineteenth century some ship designers began to replace paddle wheels with propellers (or screws). A propeller has a series of identical blades placed around a hub that is driven by the engine. W. J. M. Rankinc presented a theoretical model of the ideal propeller in his classic paper On... 

In disordered materials such as amorphous silicon, the mobility is so low that it would correspond to a mean free path lower than the distance between atomic sites, which is not physically pertinent. In a classical paper, Anderson [20 has shown that disorder in a solid may result in a localization of the states, in which case the one-electron wave function takes an exponential form... 

If a trial function 9 leads to a kinetic energy 1 and a potential energy Vx which do not fulfill the virial theorem (Eq. 11.15), the total energy (7 +Ei) is usually far from the correct result. Fortunately, there exists a very simple scaling procedure by means of which one can construct a new trial function which not only satisfies the virial theorem but also leads to a considerably better total energy. The scaling idea goes back to a classical paper by Hylleraas (1929), but the connection with the virial theorem was first pointed out by Fock.5 It is remarkable how many times this idea has been rediscovered and published in the modern literature. 

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