Subject: Theor. Chem. Acc. New Century Issue

From: Christopher Cramer <[email-masked]>
Date: Thu, 30 Mar 2000 13:26:49 -0600 (CST)

Last month, Theoretical Chemistry Accounts (TCA) published its New Century
Issue. Each member of the editorial board selected one or more papers from
the 20th century and wrote a 2-4 page perspective on the influence that
the work had on theoretical chemistry/computational chemistry/molecular
modeling. One of the motivations for this issue was to provide a historical
context that would be readily accessible to newcomers to the field.

I attach below the Table of Contents, hoping it will be of interest to 
List subscribers. If your library subscribes to TCA, you can probably
access the issue online at
http://link.springer.de/link/service/journals/00214/tocs/t0103003.htm
Apologies for some non-ASCII characters and some odd wraps of long titles.

Chris Cramer
Editor, TCA

Table of Contents Vol. 103 Issue 3/4

          C.J. Cramer, D.G. Truhlar:
          preface: A new century of theoretical chemistry 
          Theor Chem Acc 103 (2000) 3/4, 167-167
          DOI 10.1007/s002149900104
          Article in PDF format (32 KB) 

          Bernd Artur Hess:
          perspective: Perspective on "Zur Quantentheorie der
Spektrallinien" 
          Sommerfeld A (1916) Ann Phys (Leipzig) 51:1-94, 125-167
          Theor Chem Acc 103 (2000) 3/4, 168-170
          DOI 10.1007/s002149900081
          Article in PDF format (73 KB) 

          B. M. Pettitt:
          perspective: A Perspective on "Volume and heat of hydration of
ions" 
          Born M (1920) Z Phys 1: 45
          Theor Chem Acc 103 (2000) 3/4, 171-172
          DOI 10.1007/s002149900036
          Article in PDF format (57 KB) 

          John C. Tully:
          perspective: Perspective on "Zur Quantentheorie der Molekeln" 
          Born M, Oppenheimer R (1927) Ann Phys 84: 457
          Theor Chem Acc 103 (2000) 3/4, 173-176
          DOI 10.1007/s002149900049
          Article in PDF format (101 KB) 

          Gernot Frenking:
          perspective: Perspective on "Wechselwirkung neutraler Atome und
homšopolare Bindung nach der Quantenmechanik" 
          Heitler W, London F (1927) Z Phys 44: 455-472
          Theor Chem Acc 103 (2000) 3/4, 177-179
          DOI 10.1007/s002149900040
          Article in PDF format (78 KB) 

          Trygve Helgaker, Wim Klopper:
          perspective: Perspective on "Neue Berechnung der Energie des
Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium" 
          Hylleraas EA (1929) Z Phys 54: 347-366
          Theor Chem Acc 103 (2000) 3/4, 180-181
          DOI 10.1007/s002149900051
          Article in PDF format (58 KB) 

          Werner Kutzelnigg:
          perspective: Perspective on "Quantum mechanics of many-electron
systems" 
          Dirac PAM (1929) Proc R Soc Lond Ser A 123: 714
          Theor Chem Acc 103 (2000) 3/4, 182-186
          DOI 10.1007/s002149900029
          Article in PDF format (99 KB) 

          Gernot Frenking:
          perspective: Perspective on "Quantentheoretische BeitrŠge zum
Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter
Beziehungen" 
          HŸckel E (1931) Z Phys 70: 204-286
          Theor Chem Acc 103 (2000) 3/4, 187-189
          DOI 10.1007/s002149900023
          Article in PDF format (86 KB) 

          George A. Petersson:
          perspective: Perspective on "The activated complex in chemical
reactions" 
          Eyring H (1935) J Chem Phys 3: 107
          Theor Chem Acc 103 (2000) 3/4, 190-195
          DOI 10.1007/s002149900102
          Article in PDF format (113 KB) 

          Jacopo Tomasi:
          perspective: Cavity and reaction field: "robust" concepts.
Perspective on "Electric moments of molecules in liquids" 
          Onsager L (1936) J Am Chem Soc 58: 1486
          Theor Chem Acc 103 (2000) 3/4, 196-199
          DOI 10.1007/s002149900044
          Article in PDF format (77 KB) 

          Bruce C. Garrett:
          perspective: Perspective on "The transition state method" 
          Wigner E (1938) Trans Faraday Soc 34: 29-41
          Theor Chem Acc 103 (2000) 3/4, 200-204
          DOI 10.1007/s002149900046
          Article in PDF format (82 KB) 

          C. R. A. Catlow:
          perspective: Perspective on "Conduction in polar crystals. I.
Electrolyte conduction in solid salts" 
          Mott NF, Littleton MJ (1938) Trans Faraday Soc 34: 485
          Theor Chem Acc 103 (2000) 3/4, 205-208
          DOI 10.1007/s002149900035
          Article in PDF format (171 KB) 

          Susan C. Tucker:
          perspective: Reaction rates in condensed phases. Perspective on
"Brownian motion in a field of force and the diffusion model of chemical
reactions" 
          Kramers HA (1940) Physica 7:284
          Theor Chem Acc 103 (2000) 3/4, 209-211
          DOI 10.1007/s002149900074
          Article in PDF format (68 KB) 

          Daan Frenkel:
          perspective: Perspective on "The effect of shape on the
interaction of colloidal particles" 
          Onsager L (1949) Ann NY Acad Sci 51: 627
          Theor Chem Acc 103 (2000) 3/4, 212-213
          DOI 10.1007/s002149900018
          Article in PDF format (49 KB) 

          Pekka Pyykkš:
          perspective: Perspective on Norman Ramsey's theories of NMR
chemical shifts and nuclear spin-spin coupling 
          Phys Rev 77: 567 (1950) to Phys Rev 91: 303 (1953)
          Theor Chem Acc 103 (2000) 3/4, 214-216
          DOI 10.1007/s002149900011
          Article in PDF format (89 KB) 

          Michael C. Zerner:
          perspective: Perspective on "New developments in molecular
orbital theory" 
          Roothaan CCJ (1951) Rev Mod Phys 23: 69-89
          Theor Chem Acc 103 (2000) 3/4, 217-218
          DOI 10.1007/s002149900010
          Article in PDF format (73 KB) 

          Shigeki Kato:
          perspective: Perspective on "A molecular orbital theory of
reactivity in aromatic hydrocarbons" 
          Fukui K, Yonezawa T, Shingu H (1952) J Chem Phys 20: 722
          Theor Chem Acc 103 (2000) 3/4, 219-220
          DOI 10.1007/s002149900031
          Article in PDF format (51 KB) 

          Michael B. Hall:
          perspective: Perspective on "The spectra and electronic structure
of the tetrahedral ions MnO-4, CrO-4, and ClO-4" 
          Wolfsberg M, Helmholz L (1952) J Chem Phys 20:837-843
          Theor Chem Acc 103 (2000) 3/4, 221-224
          DOI 10.1007/s002149900058
          Article in PDF format (86 KB) 

          William L. Jorgensen:
          perspective: Perspective on "Equation of state calculations by
fast computing machines" 
          Metropolis N, Rosenbluth AE, Rosenbluth MN, Teller AH, Teller E
(1953) J Chem Phys 21: 1087-1092
          Theor Chem Acc 103 (2000) 3/4, 225-227
          DOI 10.1007/s002149900053
          Article in PDF format (80 KB) 

          Bjšrn O. Roos:
          perspective: Perspective on "Quantum theory of many-particle
systems I, II, and III" 
          Lšwdin P-O (1955) Phys Rev 97:1474-1520
          Theor Chem Acc 103 (2000) 3/4, 228-230
          DOI 10.1007/s002149900076
          Article in PDF format (188 KB) 

          JosŽ M. Lluch:
          perspective: Perspective on "On the theory of oxidation-reduction
reactions involving electron transfer. I" 
          Marcus RA (1956) J Chem Phys 24: 966-978
          Theor Chem Acc 103 (2000) 3/4, 231-233
          DOI 10.1007/s002149900016
          Article in PDF format (73 KB) 

          Daan Frenkel:
          perspective: Perspective on "Statistical mechanical theory of
irreversible processes. I. General theory and simple applications to
magnetic and conduction
          problems." 
          Kubo R (1957) J Phys Soc Jpn 12: 570
          Theor Chem Acc 103 (2000) 3/4, 234-235
          DOI 10.1007/s002149900019
          Article in PDF format (46 KB) 

          William H. Miller:
          perspective: Using classical mechanics in a quantum framework.
Perspective on "Semiclassical description of scattering" 
          Ford KW, Wheeler JA (1959) Ann Phys (NY) 7: 259
          Theor Chem Acc 103 (2000) 3/4, 236-237
          DOI 10.1007/s002149900012
          Article in PDF format (68 KB) 

          J‡nos G. çngy‡n:
          perspective: Chemical building blocks in quantum chemical
calculations. Perspective on "The density matrix in many-electron quantum
mechanics I.
          Generalized product functions. Factorization and physical
interpretation of the density matrices" 
          McWeeny R (1959) Proc R Soc Lond Ser A 253: 242-259
          Theor Chem Acc 103 (2000) 3/4, 238-241
          DOI 10.1007/s002149900048
          Article in PDF format (87 KB) 

          David R. Yarkony:
          perspective: Perspective on "Some recent developments in the
theory of molecular energy levels" 
          Longuet-Higgins HC (1961) Adv Spectrosc 2:429-472. The geometric
phase effect
          Theor Chem Acc 103 (2000) 3/4, 242-247
          DOI 10.1007/s002149900061
          Article in PDF format (139 KB) 

          Mark S. Gordon, Jan H. Jensen:
          perspective: Perspective on "The physical nature of the chemical
bond" 
          Ruedenberg K (1962) Rev Mod Phys 34: 326-376
          Theor Chem Acc 103 (2000) 3/4, 248-251
          DOI 10.1007/s002149900034
          Article in PDF format (83 KB) 

          Myung-Hwan Whangbo:
          perspective: Perspective on "An extended HŸckel theory. I.
Hydrocarbons" 
          Hoffmann R (1963) J Chem Phys 39:1397-1412
          Theor Chem Acc 103 (2000) 3/4, 252-256
          DOI 10.1007/s002149900064
          Article in PDF format (100 KB) 

          Richard Lavery:
          perspective: Perspective on "Stereochemistry of polypeptide chain
conformations" 
          Ramachandran GN, Ramakrishnan C, Sasisekharan V (1963) J Mol Biol
7: 95-9
          Theor Chem Acc 103 (2000) 3/4, 257-258
          DOI 10.1007/s002149900022
          Article in PDF format (54 KB) 

          Matthias Ernzerhof, Gustavo E. Scuseria:
          perspective: Perspective on "Inhomogeneous electron gas" 
          Hohenberg P, Kohn W (1964) Phys Rev 136: B864
          Theor Chem Acc 103 (2000) 3/4, 259-262
          DOI 10.1007/s002149900030
          Article in PDF format (87 KB) 

          Peter J. Rossky:
          perspective: Perspective on "Correlations in the motion of atoms
in liquid argon" 
          Rahman A (1964) Phys Rev 136: 405
          Theor Chem Acc 103 (2000) 3/4, 263-264
          DOI 10.1007/s002149900020
          Article in PDF format (48 KB) 

          E. J. Baerends:
          perspective: Perspective on "Self-consistent equations including
exchange and correlation effects" 
          Kohn W, Sham LJ (1965) Phys Rev A 140:133-1138
          Theor Chem Acc 103 (2000) 3/4, 265-269
          DOI 10.1007/s002149900067
          Article in PDF format (101 KB) 

          George C. Schatz:
          perspective: Perspective on "Exchange reactions with activation
energy. I. Simple barrier potential for (H, H2)" 
          Karplus M, Porter RN, Sharma RD (1965) J Chem Phys 43: 3259-3287
          Theor Chem Acc 103 (2000) 3/4, 270-272
          DOI 10.1007/s002149900043
          Article in PDF format (66 KB) 

          Rodney J. Bartlett:
          perspective: Perspective on "On the correlation problem in atomic
and molecular systems. Calculation of wavefunction components in
Ursell-type expansion
          using quantum-field theoretical methods" 
          C’zek J (1966) J Chem Phys 45:4256
          Theor Chem Acc 103 (2000) 3/4, 273-275
          DOI 10.1007/s002149900060
          Article in PDF format (72 KB) 

          Uzi Kaldor:
          perspective: Multireference many-body methods. Perspective on
"Linked-cluster expansions for the nuclear many-body problem" 
          Bradow BH (1967) Rev Mod Phys 39: 771
          Theor Chem Acc 103 (2000) 3/4, 276-277
          DOI 10.1007/s002149900014
          Article in PDF format (52 KB) 

          Clifford E. Dykstra:
          perspective: Finding the way through intermolecular forces.
Perspective on "Permanent and induced molecular moments and long-range
intermolecular
          forces" 
          Buckingham AD (1967) Adv Chem Phys 12: 107-142
          Theor Chem Acc 103 (2000) 3/4, 278-280
          DOI 10.1007/s002149900039
          Article in PDF format (60 KB) 

          Donald J. Kouri, David K. Hoffman:
          perspective: Perspective on "Molecular collisions. VIII" 
          Curtiss CF (1968) J Chem Phys 49:1952-1957
          Theor Chem Acc 103 (2000) 3/4, 281-285
          DOI 10.1007/s002149900070
          Article in PDF format (100 KB) 

          K. D. Jordan:
          perspective: Perspective on "Benzynes, dehydroconjugated
molecules, and the interaction of orbitals separated by a number of
intervening <sigma> bonds" 
          Hoffmann R, Imamura A, Hehre WJ (1968) J Am Chem Soc 90:
1499-1509
          Theor Chem Acc 103 (2000) 3/4, 286-288
          DOI 10.1007/s002149900041
          Article in PDF format (88 KB) 

          Odile Eisenstein:
          perspective: Perspective on "Intermolecular orbital theory of the
interactions between conjugated systems." I General theory; II Thermal and
photochemical
          cycloadditions 
          Salem L (1968) J Am Chem Soc 90: 543, 553
          Theor Chem Acc 103 (2000) 3/4, 289-291
          DOI 10.1007/s002149900054
          Article in PDF format (77 KB) 

          D. Thirumalai:
          perspective: Two landmarks in polymer physics: the Edwards model
and de Gennes' observation 
          Theor Chem Acc 103 (2000) 3/4, 292-293
          DOI 10.1007/s002149900096
          Article in PDF format (55 KB) 

          H. Bernhard Schlegel:
          perspective: Perspective on "Ab initio calculation of force
constants and equilibrium geometries in polyatomic molecules. I. Theory" 
          Pulay P (1969) Mol Phys 17: 197-204
          Theor Chem Acc 103 (2000) 3/4, 294-296
          DOI 10.1007/s002149900024
          Article in PDF format (69 KB) 

          Reinhard Schinke:
          perspective: Perspective on "Semiclassical theory of atom-diatom
collisions: path integrals and the classical S matrix" 
          Miller WH (1970) J Chem Phys 53: 1949-1959
          Theor Chem Acc 103 (2000) 3/4, 297-299
          DOI 10.1007/s002149900026
          Article in PDF format (83 KB) 

          John Z.H. Zhang, D. H. Zhang:
          perspective: Quantum wavepacket approach to chemical reaction
dynamics. Perspective on "Dynamics of the collinear H + H2 reaction. I.
Probability density
          and flux" 
          McCullough EA Jr, Wyatt RE (1971) J Chem Phys 54: 3578
          Theor Chem Acc 103 (2000) 3/4, 300-305
          DOI 10.1007/s002149900017
          Article in PDF format (133 KB) 

          Peter Kollman:
          perspective: Perspective on "Molecular dynamics study of liquid
water" 
          Rahman A, Stillinger FH (1971) J Chem Phys 55: 3336-3359
          Theor Chem Acc 103 (2000) 3/4, 306-307
          DOI 10.1007/s002149900052
          Article in PDF format (51 KB) 

          Christopher J. Cramer:
          perspective: Sugar anomerism - a short and sweet digression
Perspective on "The application of ab initio molecular orbital theory to
the anomeric effect" 
          Jeffrey GA, Pople JA, Radom L (1972) Carbohydr Res 25:117
          Theor Chem Acc 103 (2000) 3/4, 308-310
          DOI 10.1007/s002149900068
          Article in PDF format (63 KB) 

          Dennis R. Salahub:
          perspective: From X<alpha>-scattered wave to end-of-the-century
applications of density functional theory in chemistry. Perspective on
"Chemical bonding
          of a molecular transition-metal ion in a crystalline environment"

          Johnson KH, Smith FC Jr (1972) Phys Rev B 5: 831-843
          Theor Chem Acc 103 (2000) 3/4, 311-312
          DOI 10.1007/s002149900098
          Article in PDF format (59 KB) 

          A. P. J. Jansen, R.A. van Santen:
          perspective: Perspective on "Self-consistent molecular
Hartree-Flock-Slater calculations" 
          Baerends EJ, Ellis DE, Ros P (1973) Chem Phys 2:41
          Theor Chem Acc 103 (2000) 3/4, 313-314
          DOI 10.1007/s002149900071
          Article in PDF format (50 KB) 

          Petr C‡rsky, Rudolf Zahradn’k:
          perspective: Perspective on "MO approach to electronic spectra of
radicals" C‡rsky P, Zahradn’k R (1973) Top Curr Chem 43: 1 
          Theor Chem Acc 103 (2000) 3/4, 315-316
          DOI 10.1007/s002149900091
          Article in PDF format (68 KB) 

          Michael A. Robb:
          perspective: Perspective on "Group theoretical approach to the
configuration interaction and perturbation theory calculations for atomic
and molecular
          systems" 
          Paldus J (1974) J Chem Phys 61: 5321
          Theor Chem Acc 103 (2000) 3/4, 317-321
          DOI 10.1007/s002149900050
          Article in PDF format (95 KB) 

          Hans-Joachim Werner:
          perspective: Perspective on "Theory of self-consistent electron
pairs. An iterative method for correlated many-electron wavefunctions" 
          Wilfried Meyer (1976) J Chem Phys 64: 2901
          Theor Chem Acc 103 (2000) 3/4, 322-325
          DOI 10.1007/s002149900097
          Article in PDF format (77 KB) 

          David C. Clary:
          perspective: Perspective on "Quantum mechanical reactive
scattering for three-dimensional atom plus diatom systems. II. Accurate
cross sections for H + H2"

          Schatz GC, Kuppermann A (1976) J Chem Phys 65: 4668-4692
          Theor Chem Acc 103 (2000) 3/4, 326-327
          DOI 10.1007/s002149900032
          Article in PDF format (57 KB) 

          Jiali Gao:
          perspective: Perspective on "Theoretical studies of enzymic
reactions: dielectric, electrostatic and steric stabilization of the
carbonium ion in the reaction of
          lysozyme" 
          Warshel A, Levitt M (1976) J Mol Biol 103:227-249
          Theor Chem Acc 103 (2000) 3/4, 328-329
          DOI 10.1007/s002149900077
          Article in PDF format (49 KB) 

          K. N. Houk:
          perspective: Perspective on "Theoretical interpretation of 1-2
asymmetric induction. The importance of antiperiplanarity" 
          Anh NT, Eisenstein O (1977) Nouv J Chim 1: 61-70
          Theor Chem Acc 103 (2000) 3/4, 330-331
          DOI 10.1007/s002149900037
          Article in PDF format (64 KB) 

          David A. Case:
          perspective: Perspective on "Dynamics of folded proteins" 
          McCammon JA, Gelin BR, Karplus M (1977) Nature 267: 585-590
          Theor Chem Acc 103 (2000) 3/4, 332-334
          DOI 10.1007/s002149900025
          Article in PDF format (78 KB) 

          B. J. Berne:
          perspective: Perspective on "Statistical mechanics of
isomerization dynamics in liquids and the transition state approximation" 
          Chandler D (1978) J Chem Phys 68:2959
          Theor Chem Acc 103 (2000) 3/4, 335-336
          DOI 10.1007/s002149900059
          Article in PDF format (51 KB) 

          Arieh Warshel:
          perspective: Perspective on "The energetics of enzymatic
reactions" 
          Warshel A (1978) Proc Natl Acad Sci USA 75: 5250
          Theor Chem Acc 103 (2000) 3/4, 337-339
          DOI 10.1007/s002149900047
          Article in PDF format (70 KB) 

          James R. Chelikowsky:
          perspective: The origin of the pseudopotential density functional
method. Perspective on "Microscopic theory of phase transformation and
lattice dynamics of
          Si" 
          Yin MT, Cohen ML (1980) Phys Rev Lett 45:1004-1007
          Theor Chem Acc 103 (2000) 3/4, 340-342
          DOI 10.1007/s002149900056
          Article in PDF format (71 KB) 

          F. Javier Luque, Josep Maria L—pez, Modesto Orozco:
          perspective: Perspective on "Electrostatic interactions of a
solute with a continuum. A direct utilization of ab initio molecular
potentials for the prevision of
          solvent effects" 
          Miertus S, Scrocco E, Tomasi J (1981) Chem Phys 55: 117
          Theor Chem Acc 103 (2000) 3/4, 343-345
          DOI 10.1007/s002149900013
          Article in PDF format (124 KB) 

          Yingkai Zhang, Weitao Yang:
          perspective: Perspective on "Density-functional theory for
fractional particle number: derivative discontinuities of the energy" 
          Perdew JP, Parr RG, Levy M, Balduz JL Jr
          Theor Chem Acc 103 (2000) 3/4, 346-348
          DOI 10.1007/s002149900021
          Article in PDF format (78 KB) 

          Donald G. Truhlar:
          perspective: Perspective on "Principles for a direct SCF approach
to LCAO-MO ab initio calculations" 
          Almlšf J, Faegri K Jr, Korsell K (1982) J Comput Chem
3:385-399
          Theor Chem Acc 103 (2000) 3/4, 349-352
          DOI 10.1007/s002149900072
          Article in PDF format (68 KB) 

          Paul W. Ayers, Mel Levy:
          perspective: Perspective on "Density functional approach to the
frontier-electron theory of chemical reactivity" 
          Parr RG, Yang W (1984) J Am Chem Soc 106: 4049-4050
          Theor Chem Acc 103 (2000) 3/4, 353-360
          DOI 10.1007/s002149900093
          Article in PDF format (129 KB) 

          Krishnan Raghavachari:
          perspective: Perspective on "Density functional thermochemistry.
III. The role of exact exchange" 
          Becke AD (1993) J Chem Phys 98:5648 - 52
          Theor Chem Acc 103 (2000) 3/4, 361-363
          DOI 10.1007/s002149900065
          Article in PDF format (65 KB) 

-- 

Christopher J. Cramer
University of Minnesota
Department of Chemistry
207 Pleasant St. SE
Minneapolis, MN 55455-0431
--------------------------
Phone:  (612) 624-0859 || FAX:  (612) 626-2006
[email-masked]
http://pollux.chem.umn.edu/~cramer