Pawley

Neumann M, Steinhauser O and Pawley G S 1984 Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations Mol. Phys. 52 97-113... 

The pressure dependence of wavenumbers has been investigated theoretically by LD methods on the basis of a Buckingham 6-exp potential. In the studies of Pawley and Mika [140] and Dows [111] the molecules were treated as rigid bodies in order to obtain the external modes as a function of pressure. Kurittu also studied the external and internal modes [141] using his deformable molecule model [116]. The force constants of the intramolecular potential (modified UBFF) were obtained by fitting to the experimental wavenumbers. The results of these studies are in qualitative agreement with the experimental findings. 

Pawley, J. (2006). Handbook of Biological Confocal Microscopy, 3rd edition. Springer Verlag, New York. 

Cogswell, C. J. and Larkin, K. G. (1995). The specimen illumination path and its effect on image quality. In Handbook of Biological Confocal Microscopy (Pawley, J. B., ed.). Plenum press, New York, pp. 127-37. 

Cheng, P.C. and Summers, R.G. (1990). Image contrast in confocal light microscopy. In Handbook of Biological Confocal Microscopy, J. B. Pawley (ed) pp. 179-195. Plenum Press, New York,USA. 

Pawley, J., and Albrecht, R. (1988) Imaging colloidal gold labels in LVSEM. Scan. Microsc. 10, 184-189. 

J. Pawley, Ed., The Handbook of Biological Confocal Microscopy, IMR Press, Madison, 1989. 

Pawley JB (ed) (2006) Handbook of biological confocal microscopy, 3rd edn. New York, Springer... 

Figure 6 Pawley fit on x-ray powder data from P copper phthalocyanine based on cell parameters from electron diffraction (Rwp=9.46%, Rp=7.11%, a= 14.606 A, b= 4.799 A, c= 19.477 A, b= 121.06° taking preferred orientation into account).

Experimental tilt angles have usually an accuracy of at best 3°, leading to an error of about 0.1 A in cell axes. The calculated third cell axis will show a higher deviation. If possible an internal standard should be used for calibration purposes but a higher accuracy will be obtained with a Pawley fit (e.g. fit forP CuPc in Fig. 6) from x-ray powder diffraction data [11]. Especially for packing energy minimization used for simulation methods it is essential to determine the cell parameters as precise as possible. In the case of polymorphism, it is essential to use x-ray powder diffraction to ensure that bulk and investigated nano crystals represent the same modifications. 

Pawley, G.S. Unit-cell refinement from powder diffraction scans. J.Appl. Cryst. 14 357-... 

The first accurate structure was presented by Abrahams (1). It was refined by Caron and Donohue (13), Pawley and Rinaldi (SI) restudied it and confirmed the earlier work (72). The most precise lattice constants are those of Cooper (17), computed for 24.8°C ... 

Electroneutrality may also be implemented by imposing the requirement that F(000) equal the number of electrons in the unit cell. The equation F(000) = ne can be treated as an observation, with a weight sufficient to keep the crystal practically neutral, but sufficiently small such as not to dominate the least-squares treatment. This slack constraint (Pawley 1972) has been applied in electron density analysis by Hirshfeld (1977). 

T sien RY, Waggoner A. Eluorophores for confocal microscopy Photophysics and photochemistry. In Pawley JB, ed. Handbook of Biological Confocal Microscopy. New York Plenum Press, 1995, pp. 267-279. 

Denk, W. J., Piston, D. W, and Webb, W. W. 1995. Two-photon molecular excitation in laser-scaiming microscopy. In Handbook of Biological Confocal Microscopy. James Pawley, Ed. New York Plenum Press. 

Pawley, J. B. 1995. Handbook of biological confocal microscopy, 2nd ed., ed. J. B. Pawley. New York Plenum Publishing. 

Le Godec Y, Dove M, Francis D, Kohn S, Marshall WG, Pawley A, Price G, Redfem S, Rhodes N, Ross N, Schofield P, Schooneveld E, Syfosse G, Tucker M, Welch M (2001) Mineral Mag 65 (6) 737... 

After the unit cell has been determined, the next stage is to prepare the intensity data for space group determination and structure solution using an appropriate profile fitting technique such as the Pawley method [30] or the Le Bail method [31]. The aim of this stage of the structure determination process is to fit the complete experimental powder XRD profile by refinement of variables that describe ... 

In DLS computations, constant atomic distances are used and have been very useful. Therefore, it appears worthwhile to constrain the positional parameters of the framework with respect to the known distances for Si-O, Al-O, and 0-0 for normal structure factor least-squares computations. Constrained refinement essentially reduces the number and/or variability of the parameters and can be helpful for work with limited data sets (e.g., for powder diffraction). Constrained refinement has been discussed by Pawley (26, 27). 

Pawley, G. S., in Advances in Structure Research by Diffraction Methods," Vol. 4, Pergamon, Vieweg, 1972. 

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