Figures adapted

Fig. l-ll Single and double integrals. (Figure adapted in part from Boas M L, 1983, Mathematical Methods in the Physical Sciences. 2nd Edition. New York, Wiley.)... 

Hg. 1.14 The connection between the Fourier transform and the Fourier series can be established by gradually increasing the period of the function. When the period is infinite a continuous spectrum is obtained. (Figure adapted from Ramirez R W, 1985, The FFT Fundamentals and Concepts. Englewood Cliffs, NJ, Prenhce Hall.)... 

Fig. 2.7 The addition of a 3d orbital to 2p gives a distorted orbital. (Figure adapted from Hehre WJ, L Radom, p i)R Sdileycr and ] A Hehre 1986. Ab initio Molecular Orbital Theory. New York, Wiley.)...

UHF and RHF dissociation curves for H2. (Figure adapted from Szabo A,NS Ostlund 1982. Modem antum Chemistry. Introduction to Advanced Electronic Structure Theory. New York, McGraw-Hill.)... 

Fig. 3.8 Some basic Bravais lattices (a) simple cubic, (b) body-centred cubic, (c) face-centred cubic and (d) simple hexagonal close-packed. (Figure adapted in part from Ashcroft N V and Mermin N D 1976. Solid State Physics.

Variation in energy for a tour (r-X-M-F) of the reciprocal lattice for a 2D square lattice of hydrogen 2S. (Figure adapted in part from Hoffmann R 1988. Solids and Surfaces A Chemist s View on Bonding in nded Structures. New York, VCH Publishers.)... 

Fig. 4.18 The most favourable orientations of various multipoles. (Figure adapted from Buckingham A D 1959. Molecular Quadrupole Moments. Quarterly Reviews of the Chemical Society 13 183-214.)...

Distributed multipole models for Nj and HF. (Figure adapted from Stone A j and M Alderton 19S5. ibuted Multipole Analysis Methods and Applications. Molecular Physics 56 3 047-1064.)... 

Fig. 4, 33 The Drude model for dispersive interactions. (Figure adapted from Rigby M, E B Smith, W A Wakeham and G C Maitland 1986. The Forces Between Molecules. Oxford, Clarendon Press.)...

Fig. 5.4 The three basic moves permitted to the simplex algorithm (reflection, and its close relation reflect-and-expmd contract in one dimension and contract around the lowest point). (Figure adapted from Press W H, B P Flannery,...

Possible conformations of the calix[4]arene systems. (Figure adapted from Fischer S, P D J Groothenuis, roenen, PV P van Hoorn, F C j M van Geggel, D N Reinhoudt and M Karplus 1995. Pathways for mational Interconversion of Calix[4]arenes. Journal of the American Chemical Society 117 1611-1620.)... 

Fig. 5.35 Geometry predicted by CASSCF ab initio calculations of the two possible transition structure geometries for the Diels-Alder reaction between ethene and butadiene. (Figure adapted from Houk KN, J Gonzalez and Y Li 1995. Pericyclic Reaction Transition States Passions and Punctilios 1935-1995. Accounts of Chemical Research 28 81-90.)...

Fig. 6.21 The construction of a system of periodic cells in the Ewald method. (Figure adapted from Allen M P and D ] Tildesley 1987. Computer Simulation of Liquids, Oxford, Oxford University Press.)...

The slow decay of the velocity autocorrelation function towards zero can be explained in terms of the of a hydrodynamic vortex. (Figure adapted from Alder B J and T E Wainwright 1970. Decay of the Velocity tation Function. Physical Review A 1 18-21.)... 

Fig. 8.8 The bond fluctuation model. In this example three bcmds in the polymer arc incorporated into a singk effecti bond between effective moncmers . (Figure adapted from Baschnagel J, K Binder, W Paul, M Laso, U Sutcr, I Batouli [N ]ilge and T Burger 1991. On the Construction of Coarse-Grained Models for Linear Flexible Polymer-Chains -Distribution-Functions for Groups of Consecutive Monomers. Journal of Chemical Physics 93 6014-6025.)...

The insertion of a three-unit molecule onto the lattice shown, starting at point S, can he achieved in only ay (see text). (Figure adapted from Siepmann J11990. A Method for the Direct Calculation of Chemical tialsfor Dense Chain Systems. Molecular Physics 70 1145-1158.)... 

Fig. 8.22 Schetnatic structure of the zeolite silicalite showing the straight and zig-zag chaimels. (Figure adapted fron Smit B and JI Siepmann 2994. Simulating the Adsorption of Alkanes in Zeolites. Science 264 1118-1120.)...

Fig, 10.25 The six environment categories used by the 3D profiles method. (Figure adapted from Bowie j U, R Liith. and D Eisenberg 1991. A Method to Identify Protein Sequences That Fold into a Known Three-Dunensinnal Structure. Science 253 164-170.)... 

Fig. 10.27 Schematic representation of the energy landscape for protein folding. (Figure adapted from Onuchic ] N, Z Luthcy-Schulten and P Wolynes 1997. Theory of Protein Folding The Energy Landscape Perspective. Annual Reviews in Physical Chemistry 48 545-600.)...

Fig. 11.6 The SC24/halide system. (Figure adapted from Lybrand T P, ] A McCammon and G Wipff 1986. Theoretical Calculation of Relative Binding Affinity in Host-Guest Systems. Proceedings of the National Al adeniy of Sciences USA 83 833-835.)...

Chi indices for the various isomers of hexane. (Figure adapted in part from Hall L H and L B Kier 1991. The ir Connectivity Chi Indexes and Kappa Shape Indexes in Structure-property Modeling. In Lipkowitz K B and id (Editors) Reviews in Computational Chemistiy Volume 2. New York, VCH Publishers, pp. 367-422.)... 

Flow chart showing the design of novel orally active HIV-1 protease inhibitor. (Figure adapted from Lam P K ]adhav, C E Eyermann, C N Hodge, Y Ru, L T Bacheler, ] L Meek, M ] Otto, M M Rayner, Y N V /ong, ang, P C Weber, D A Jackson, T R Sharpe and S Erickson-Viitanen 1994. Rational Design of Potent, able. Nonpeptide Cyclic Ureas as HIV Protease Inhibitors. Science 263 380-384.)... 

Protein Kinase C. Figure 1 Domain structure of PKC family members showing regulatory modules (pseudosubstrate sequence and C1, C2, and PB1 domains) and the kinase core. Shown below are the structures of the C1 domain of PKC 5 with bound phorbol (purple), the C2 domain of PKC (3 with bound Ca2+ (pink spheres), and the recently solved structure of the kinase domain by Grant and coworkers [1] of PKC pil with phosphorylation sites indicated in pink. Figure adapted from Newton (2003). 

Figure 5.10. Defects consisting of oxygen vacancies constitute adsorption sites on a Ti02 (110) surface. Note how CO binds with its lone-pair electrons on a Ti ion (a Lewis acid site). O2 dissociating on a defect furnishes an O atom that locally repairs the defect. CO2 may adsorb by coordinating to an O atom, thus forming a carbonate group. [Figure adapted from W. Gopel, C. Rocher and R. Feierabend, Phys. Rev. B 28 (1983) 3427.]...

Fig. 1. Rate enhancement for S02 oxidation over a commercial promoted vanadia catalyst as a function of forcing period, time average feed composition as S02 02 ratio, and forcing manipulation (1 bar and 405°C, s = 0.5). (Figure adapted from Unni et at., 1973, with permission of the authors.)...

Fig. 3. Time variation of the catalyst bed temperature and the relative S03 signal in the stream leaving the cycled bed for composition forcing of the final stage of a S02 converter with an air stream and effluent from the previous stage (a) half cycle with air feed, (b) half cycle with S03/S02 feed. Feed to the system contains 12.4 vol% S02, conversion in the first stage = 90% and t = 26 min, s = 0.5. (Figure adapted from Briggs etal., 1977, with permission, 1977 Elsevier Science Publishers.)...

Fio. 7. Single-bed version of flow reversal with catalyst and inert packing zones. (Figure adapted from Matros, 1989, with permission, 1989 Elsevier Science Publishers.)... 

Fig. 9. Invariant cycling state temperature profiles for a three-stage, 800 mm diameter pilot plant S02 converter with interstage cooling. Profiles were measured just before switching of the flow direction and are for S02 at 7.6 vol% and a superficial velocity of 0.07 m/s. Catalyst was a commercial potassium-promoted vanadia, Type S101. (Figure adapted from Xiao and Yuan, 1996, with permission of the authors.)...

Fig. 10. Schematic flow sheet of the Hitachi Zosan DC/DA Acid Plant using two-stage flow reversal. (Figure adapted from Isozaki et al., 1990, with permission, 1990 VNU Science Publishers, Utrecht, Tokyo.)... 

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