From chemistry-request /at\server.ccl.net Thu Mar 30 14:26:48 2000 Received: from pollux.chem.umn.edu (pollux.chem.umn.edu [128.101.156.56]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA19451 for ; Thu, 30 Mar 2000 14:26:47 -0500 Received: (from cramer _-at-_)localhost) by pollux.chem.umn.edu (8.9.3/8.9.3) id NAA12766 for chemistry&$at$&ccl.net; Thu, 30 Mar 2000 13:26:49 -0600 (CST) From: Christopher Cramer Message-Id: <200003301926.NAA12766 ":at:" pollux.chem.umn.edu> Subject: Theor. Chem. Acc. New Century Issue To: chemistry $#at#$ ccl.net Date: Thu, 30 Mar 2000 13:26:49 -0600 (CST) X-Mailer: ELM [version 2.5 PL2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit 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 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-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 cramer |-at-| pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer