International Journal of Quantum Chemistry

Copyright © 2012 Wiley Periodicals, Inc., A Wiley Company

Cover image for International Journal of Quantum Chemistry

Special Issue: In Honor of Dr. Michael C. Zerner

2000

Volume 77, Issue 1

Pages ix–ix, 1–507

Issue edited by: Notker Rösch

    1. Michael C. Zerner (page ix)

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<IX::AID-QUA1>3.0.CO;2-Z

    2. Introduction: Michael C. Zerner (pages 1–2)

      Notker Rösch and Yngve Öhrn

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<1::AID-QUA2>3.0.CO;2-R

    3. Bibliography of Michael C. Zerner (pages 3–15)

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<3::AID-QUA3>3.0.CO;2-I

    4. Ab initio calculations of long-distance electron tunneling in organometallic systems of biological origin (pages 16–26)

      Alexei A. Stuchebrukhov

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<16::AID-QUA4>3.0.CO;2-D

    5. Charge transfer in biologically important molecules: comparison of high-level ab initio and semiempirical methods (pages 27–43)

      Arjan van der Vaart and Kenneth M. Merz, Jr.

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<27::AID-QUA5>3.0.CO;2-6

    6. Ab initio/LD studies of chemical reactions in solution: Reference free-energy surfaces for acylation reactions occurring in serine and cysteine proteases (pages 44–53)

      Marek Štrajbl, Jan Florián and Arieh Warshel

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<44::AID-QUA6>3.0.CO;2-A

    7. Structure, spectra, and function of heme sites (pages 54–70)

      Gilda Loew

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<54::AID-QUA7>3.0.CO;2-6

    8. QCMEE study of the reductive half-reaction of glucose oxidase (pages 71–81)

      Karl Jug and Heiko Gerwens

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<71::AID-QUA8>3.0.CO;2-A

    9. Geometry optimization of Kringle 1 of plasminogen using the PM3 semiempirical method (pages 82–89)

      Andrew D. Daniels, Gustavo E. Scuseria, Ödön Farkas and H. Bernhard Schlegel

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<82::AID-QUA9>3.0.CO;2-3

    10. Hierarchical energy-based approach to protein-structure prediction: Blind-test evaluation with CASP3 targets (pages 90–117)

      Jooyoung Lee, Adam Liwo, Daniel R. Ripoll, Jaroslaw Pillardy, Jeffrey A. Saunders, Kenneth D. Gibson and Harold A. Scheraga

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<90::AID-QUA10>3.0.CO;2-L

    11. The singular coincidence of fluorescence spectra of the anionic and cationic species formed by the respective deprotonated and protonated pyrido–pyrrolo bases (pages 118–127)

      Juan Carlos Del Valle, Michael Kasha and Javier Catalán

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<118::AID-QUA11>3.0.CO;2-4

    12. Energetics of the splitting of pyrimidine photodimers induced by electron transfer to rhodium(III) complexes. A quantum chemical study (pages 128–138)

      Janusz Rak, Alexander A. Voityuk and Notker Rösch

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<128::AID-QUA12>3.0.CO;2-Z

    13. Excitation energy trapping by the reaction center of Rhodobacter Sphaeroides (pages 139–151)

      Ana Damjanović, Thorsten Ritz and Klaus Schulten

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<139::AID-QUA13>3.0.CO;2-S

    14. Benzene chromium tricarbonyl revisited: Theoretical study of the structure and dynamics of (η6-C6H6)Cr(CO)3 (pages 152–160)

      Arthur A. Low and Michael B. Hall

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<152::AID-QUA14>3.0.CO;2-Q

    15. Local atomic and orbital reactivity indices from density functional calculations for hydrogen-bonded 1,2-dihydroxybenzene (pages 161–173)

      I. Vedernikova, E. Proynov, D. Salahub and A. Haemers

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<161::AID-QUA15>3.0.CO;2-L

    16. Solvation in simulated annealing and high-temperature molecular dynamics of proteins: A restrained water droplet model (pages 174–186)

      R. Sankararamakrishnan, K. Konvicka, E. L. Mehler and H. Weinstein

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<174::AID-QUA16>3.0.CO;2-C

    17. Base properties of H2CO in the excited 3n→π* state (pages 187–191)

      Janet E. Del Bene and John D. Watts

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<187::AID-QUA17>3.0.CO;2-3

    18. From hydrogen bond to bulk: Solvation analysis of the n-π* transition of formaldehyde in water (pages 192–198)

      Sylvio Canuto and Kaline Coutinho

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<192::AID-QUA18>3.0.CO;2-2

    19. Critical assessment of the hybrid QM/MM-pol-vib approach: Small water clusters using polarizable flexible water potentials (pages 199–210)

      M. Aida, H. Yamataka and M. Dupuis

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<199::AID-QUA19>3.0.CO;2-T

    20. Vibrational model for electron transfer in the limit of small activation barriers (pages 211–220)

      Agris Klimkāns and Sven Larsson

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<211::AID-QUA20>3.0.CO;2-C

    21. Proton transfer reactions in solution (pages 221–239)

      Solvejg Jørgensen and Kurt V. Mikkelsen

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<221::AID-QUA21>3.0.CO;2-6

    22. Investigations of the excited-state properties of isocytosine: An ab initio approach (pages 240–254)

      M. K. Shukla and J. Leszczynski

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<240::AID-QUA22>3.0.CO;2-Z

    23. Modeling donor/acceptor interactions: Combined roles of theory and computation (pages 255–263)

      Marshall D. Newton

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<255::AID-QUA23>3.0.CO;2-O

    24. Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies (pages 264–280)

      Jiabo Li, Christopher J. Cramer and Donald G. Truhlar

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<264::AID-QUA24>3.0.CO;2-J

    25. Effect of spin contamination on the prediction of barrier heights by coupled-cluster theory: F+H2→HF+H reaction (pages 281–290)

      Xiangzhu Li and Josef Paldus

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<281::AID-QUA25>3.0.CO;2-D

    26. Theoretical investigation of electronic structure and ESR hyperfine parameters for the CuH+ molecule (pages 291–300)

      Tapan K. Ghanty and Ernest R. Davidson

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<291::AID-QUA26>3.0.CO;2-7

    27. Selective bond breaking in H+HOD reaction (pages 301–304)

      Mauricio Coutinho-Neto, Erik Deumens and Yngve Öhrn

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<301::AID-QUA27>3.0.CO;2-U

    28. Equilibrium structure of LiCCH (pages 305–310)

      Jürgen Gauss and John F. Stanton

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<305::AID-QUA28>3.0.CO;2-N

    29. Dissociation reaction of N8 azapentalene to 4N2: A theoretical study (pages 311–315)

      Laura Gagliardi, Stefano Evangelisti, Anders Bernhardsson, Roland Lindh and Björn O. Roos

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<311::AID-QUA29>3.0.CO;2-L

    30. Electron distributions in radicals (pages 316–323)

      Viktor N. Staroverov and Ernest R. Davidson

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<316::AID-QUA30>3.0.CO;2-5

    31. Comparing electron-spin g-tensor results of first-row radicals with those of higher rows (pages 324–335)

      Pablo J. Bruna and Friedrich Grein

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<324::AID-QUA31>3.0.CO;2-1

    32. Kohn–Sham studies of oxygen systems (pages 336–340)

      Peter Politzer and Pat Lane

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<336::AID-QUA32>3.0.CO;2-U

    33. Mechanism of methanol synthesis on Cu(100) and Zn/Cu(100) surfaces: Comparative dipped adcluster model study (pages 341–349)

      Hiroshi Nakatsuji and Zhen-Ming Hu

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<341::AID-QUA33>3.0.CO;2-T

    34. A vibrational analysis with Fermi resonances for methoxy adsorption on Cu(111) using ab initio cluster calculations (pages 350–357)

      John D. Head

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<350::AID-QUA34>3.0.CO;2-O

    35. Molecular shape, capacitance, and chemical hardness (pages 358–366)

      John R. Sabin, S. B. Trickey, S. Peter Apell and J. Oddershede

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<358::AID-QUA35>3.0.CO;2-D

    36. Molecular photoexcitation in a medium: Density operator approach (pages 367–375)

      David A. Micha and Zhigang Yi

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<367::AID-QUA36>3.0.CO;2-8

    37. Shannon entropy of chemical changes: SN2 displacement reactions (pages 376–382)

      Minhhuy Hô, Hartmut L. Schmider, Donald F. Weaver, Vedene H. Smith Jr., Robin P. Sagar and Rodolfo O. Esquivel

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<376::AID-QUA37>3.0.CO;2-3

    38. Algorithms for computing Franck–Condon overlap integrals (pages 383–392)

      Peder Thusgaard Ruhoff and Mark A. Ratner

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<383::AID-QUA38>3.0.CO;2-0

    39. Quantum control of charge carriers in quantum wells (pages 393–402)

      Kevin L. Shuford and Jeffrey L. Krause

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<393::AID-QUA39>3.0.CO;2-V

    40. Atoms-in-molecules partitioning of a molecular density (pages 403–407)

      Andrés Cedillo, Pratim K. Chattaraj and Robert G. Parr

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<403::AID-QUA40>3.0.CO;2-9

    41. Generalized perturbational molecular orbital (PMO) theory (pages 408–420)

      Dong-Kyun Seo, Garegin Papoian and Roald Hoffmann

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<408::AID-QUA41>3.0.CO;2-1

    42. PM3(tm) parameterization using genetic algorithms (pages 421–432)

      Thomas R. Cundari, Jun Deng and Wentao Fu

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<421::AID-QUA42>3.0.CO;2-#

    43. Relativistic multireference Møller–Plesset perturbation theory calculations for siliconlike ions (pages 433–445)

      Yasuyuki Ishikawa, Marius Jonas Vilkas and Konrad Koc

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<433::AID-QUA43>3.0.CO;2-S

    44. Zero-field splitting calculations based on semiempirical MR-CI wave functions (pages 446–453)

      Jürgen Mählmann and Martin Klessinger

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<446::AID-QUA44>3.0.CO;2-J

    45. Theoretical characterization of a multifunctional electrooptical molecular device: Photochemical ring-opening mechanism of indolinospirobenzopyran (pages 454–467)

      Anders Broo

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<454::AID-QUA45>3.0.CO;2-F

    46. On the wanderings of a quantum chemist in the world of fusion power and politics (pages 468–472)

      Hendrik J. Monkhorst

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<468::AID-QUA46>3.0.CO;2-5

    47. Additive NDDO-based atomic polarizability model (pages 473–497)

      Bodo Martin, Peter Gedeck and Timothy Clark

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<473::AID-QUA47>3.0.CO;2-4

    48. List of participants (pages 498–507)

      Article first published online: 10 MAR 2000 | DOI: 10.1002/(SICI)1097-461X(2000)77:1<498::AID-QUA48>3.0.CO;2-R

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