Reviews in Computational Chemistry Volume 18

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xvi Contents Computer Development at Universities 263 The Analog Computer in Chemistry 264 Quantum Chemistry, A New Start 264 Theoretical Chemistry 1960–1970 267 The Deutsche Rechenzentrum at Darmstadt 268 Formation of Theoretical Chemistry Groups 269 Deutsche Forschungsgemeinschaft–Schwerpunktprogramm Theoretische Chemie 271 Theoretical Chemistry Symposia 273 Scientific Developments 274 Computational Chemistry 1970–1980 276 European Efforts 278 Computer-Aided Synthesis 278 Progress in Quantum Chemical Methods 279 Beyond 1980 282 Acknowledgments 285 References 285 Appendix. Examination of the Employment Environment for Computational Chemistry 293 Donald B. Boyd and Kenny B. Lipkowitz Introduction 293 Hiring Trends 294 Skills in Demand 303 The Broader Context 310 Salaries 314 Conclusions 317 Acknowledgments 317 References 317 Author Index 321 Subject Index 337
Contributors John M. Barnard, Barnard Chemical Information Ltd., 46 Uppergate Road, Stannington, Sheffield S6 6BX, United Kingdom (Electronic mail: barnard@bci.gb.com) Hans-Joachim Böhm, F. Hoffmann-La Roche AG, Pharmaceuticals Division, Chemical Technologies, CH-4070 Basel, Switzerland (Electronic mail: hans-joachim.boehm@roche.com) Donald B. Boyd, Department of Chemistry, Indiana University–Purdue University at Indianapolis (IUPUI), 402 North Blackford Street, Indianapolis, Indiana 46202-3274, U.S.A. (Electronic mail: boyd@chem.iupui.edu) Geoff M. Downs, Barnard Chemical Information Ltd., 46 Uppergate Road, Stannington, Sheffield S6 6BX, United Kingdom (Electronic mail: geoff@bci.gb.com) George R. Famini, RDA International Cooperative Programs Division, United States Army Soldier and Biological Chemical Command, 5183 Blackhawk Road, Aberdeen Proving Ground, Maryland 21010-5424, U.S.A. (Electronic mail: george.famini@sbccom.apgea.army.mil) Kenny B. Lipkowitz, Department of Chemistry, Indiana University–Purdue University at Indianapolis (IUPUI), 402 North Blackford Street, Indianapolis, Indiana 46202-3274, U.S.A. (Electronic mail: lipkowitz@chem.iupui.edu) Dmitry V. Matyushov, Department of Chemistry and Biochemistry, Arizona State University, P. O. Box 871604, Tempe, Arizona 85287-1604, U.S.A. (Electronic mail: dmitrym@asu.edu) Sigrid D. Peyerimhoff, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany (Electronic mail: unt000@uni-bonn.de) xvii
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: Contents xv Electron Transfer in Po
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 and 28: Topics Covered in Volumes 1-18 * Ab
Page 29 and 30: Reviews in Computational Chemistry
Page 31 and 32: 2 Clustering Methods and Their Uses
Page 39 and 40: 10 Clustering Methods and Their Use
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36 Clustering Methods and Their Use
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42 The Use of Scoring Functions in
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Table 1 Reference List for the Most
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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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