Subject: TCA New Century Issue

From: Christopher Cramer <[email-masked]>
Date: Mon, 21 Aug 2000 03:10:49 -0500 (CDT)

Colleagues,

A few months ago, I posted the below message to CCL describing the New
Century issue of Theoretical Chemistry Accounts. Since then, I, Springer
(the publisher), and other members of the Editorial Board have received
many requests for copies of the issue. Based on this demand, Springer has 
decided to reprint it.

In particular, Springer plans to reprint the issue and
make it available on a pre-release order basis, i.e., they will print in
September a number equivalent to the orders they have received.

The issue will have the formal status of a book, including an ISBN:

Cramer, C.J., Truhlar, D.G.: Theoretical Chemistry Accounts Ð New Century
Issue, ISBN 3-540-67867-0.
The price is DM 79.00 (approx. US-$ 40.00).

For those interested, the issue can be ordered by:

(1)  E-mail to [email-masked] citing the bibliographic information 
     above;

or

(2)  From Springer's Web site
     http://www.springer.de/customers/oder_books.html--click Order from 
     the Online Catalogue and search for the ISBN above.

We hope the theoretical community, and in particular students, will find
this issue a useful resource.

Sincerely,
Chris Cramer and Don Truhlar
Editor and Associate Editor, TCA

**********

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)