Reviews in Computational Chemistry Volume 18

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xxx Topics Covered in Volumes 1–18 Nonlinear optical properties, 12 Nuclear magnetic resonance, 3, 8 Nucleic acids, 12, 18 Open-shell calculations, 13 Optimization methods, 3 Organometallics, 6 Peptide structure, 3 Pesticides, 1 Photochemistry, 15 Polarizability, 18 Polymers, 6 Population analysis, 2, 5 Post-Hartree–Fock methods, 5, 8, 14 Potential energy surfaces, 4, 15 Proteins, 2, 10, 13, 17 Pseudopotentials, 8 Quantitative structure-activity (or property) relationships, 1, 2, 11, 18 Quantum mechanical/molecular mechanical methods, 7 Quantum Monte Carlo, 13 Reaction dynamics, 2, 4, 10, 15, 18 Relativistic effects, 8 Saccharides, 9 Scoring, 16, 18 Semiempirical molecular orbital methods, 1, 2, 6, 8 Sensitivity analysis, 12 Software, 6, 7, 11 Solvation, 6 Spin-orbit coupling, 17 Structure diagram generation, 13 Teaching computational chemistry, 4 Theory, 12, 14, 17, 18 Three-dimensional quantitative structure– activity relationships, 11 Toxicity prediction, 3 Vibrational circular dichroism, 7 Water, 12, 13, 17 Zeolites, 14
Reviews in Computational Chemistry Volume 18
Page 1 and 2: Reviews in Computational Chemistry
Page 3 and 4: Kenny B. Lipkowitz Department of Ch
Page 5 and 6: vi Preface three-dimensional struct
Page 7 and 8: viii Preface some descriptors and i
Page 9 and 10: Epilogue and Dedication My associat
Page 11 and 12: Contents 1. Clustering Methods and
Page 13 and 14: Contents xv Electron Transfer in Po
Page 15 and 16: Contributors John M. Barnard, Barna
Page 17 and 18: Contributors to Previous Volumes *
Page 19 and 20: Volume 3 (1992) Tamar Schlick, Opti
Page 21 and 22: Volume 7 (1996) Geoffrey M. Downs a
Page 23 and 24: Volume 11 (1997) Mark A. Murcko, Re
Page 25 and 26: T. Daniel Crawford* and Henry F. Sc
Page 27: Topics Covered in Volumes 1-18 * Ab
Page 31 and 32: 2 Clustering Methods and Their Uses
Page 39 and 40: 10 Clustering Methods and Their Use
Page 71 and 72: 42 The Use of Scoring Functions in
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Table 1 Reference List for the Most
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52 The Use of Scoring Functions in
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CHAPTER 3 Potentials and Algorithms
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Vn (1 + cos(nω + γ)) 2 K θ (θ
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are modified by their environment w
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Table 1 Polarizability Parameters f
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The polarizable point dipole models
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two to three orders of magnitude sl
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M i z i + q i d i k i and shell cha
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Shell Models 103 on estimates of sh
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minimization can be replaced by mor
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The energy required to create a cha
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for all i ði:e:; 8 iÞ: @U @qi l
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where we have used q Cl ¼ qNa. The
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Electronegativity Equalization Mode
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Electronegativity Equalization Mode
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of N molecules is taken as a Hartre
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is treated using variable charges.
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water have been developed, includin
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Applications 123 classical and rigi
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developing polarizable models. A va
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Comparison of the Polarization Mode
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negligible errors in such propertie
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ecome significant at field strength
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noteworthy in this regard because t
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References 135 9. P. Cieplak and P.
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References 137 48. E. L. Pollock an
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References 139 Computational Chemis
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References 141 139. J. Hinze and H.
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References 143 178. J. J. P. Stewar
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References 145 216. M. W. Mahoney a
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CHAPTER 4 New Developments in the T
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Introduction 149 applications). For
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FCWD(∆E ) FCWD(0) ∆E = 0 ∆E
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Introduction 153 Equations [6]-[12]
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Paradigm of Free Energy Surfaces 15
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Paradigm of Free Energy Surfaces 15
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In Eqs. [18] and [19], F0i is the e
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where ‘‘þ’’ and ‘‘ ’
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is, however, small for the usual co
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solute-solvent coupling through the
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where Z is the electrode overpotent
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energy surfaces of ET. 33,50-56 It
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This result indicates a fundamental
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βF i (X ) 40 20 0 −20 1 2 βλ 1
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Table 1 Main Features of the Two-Pa
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and Hss ¼ U rep ss 1 2 X j;k ðmj
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λ i /eV 4 3 2 1 0 0 10 20 30 40 Bo
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the width/Stokes shift relation (Eq
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Table 3 Mapping of the Q Model on S
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This situation is of course not sat
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F ± (Y ad )/λ I 0.8 0.4 0 −0.4
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it by choosing the GMH basis set 7
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Anharmonic higher order terms gain
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of the radiation is the perturbatio
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individual vibrational excitations
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m 12 /D 6 5.5 5 4.5 4 3.5 17 18 19
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In Eq. [144], the coordinates Y km
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ε/M −1 cm −1 4000 2000 0 analy
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βσ 2 /10 3 cm −1 14 12 10 8 Opt
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0.2 0.1 0 12 16 20 24 28 32 The app
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References 207 7. M. D. Newton, Adv
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References 209 59. R. Kubo and Y. T
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