International Journal of Quantum Chemistry

Cover image for Vol. 112 Issue 1

Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology

January 2012

Volume 112, Issue 1

Pages 1–350

Issue edited by: Yngve Öhrn, John R. Sabin

  1. Introduction

    1. Top of page
    2. Introduction
    3. List of Participant
    4. Special Issue Articles
    5. Regular Submission – Theoretical Biochemistry and Biophysics
    1. You have free access to this content
      Introduction (page 1)

      N. Y. Öhrn and J. R. Sabin

      Version of Record online: 10 OCT 2011 | DOI: 10.1002/qua.23258

  2. List of Participant

    1. Top of page
    2. Introduction
    3. List of Participant
    4. Special Issue Articles
    5. Regular Submission – Theoretical Biochemistry and Biophysics
    1. You have free access to this content
      List of Contributors (pages 2–4)

      Version of Record online: 13 OCT 2011 | DOI: 10.1002/qua.23259

    1. An algebraic approach to the collinear collision N2 + N2 in the semiclassical approximation (pages 16–27)

      R. D. Santiago, O. Álvarez-Bajo, J. M. Arias, J. Gómez-Camacho and R. Lemus

      Version of Record online: 31 MAY 2011 | DOI: 10.1002/qua.23144

    2. Theoretical studies of Aum and PtAun clusters and their N2 and O2 adsorption complexes (pages 65–77)

      Ya Kun Chen, Wei Quan Tian and Yan Alexander Wang

      Version of Record online: 25 AUG 2011 | DOI: 10.1002/qua.23200

    3. DFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride (pages 78–88)

      Jose R. Mora, David J. Marquez, Edgar Marquez, Marcos Loroño, Tania Cordova and Gabriel Chuchani

      Version of Record online: 31 MAY 2011 | DOI: 10.1002/qua.23145

    4. Phase transitions driven by quasiparticle interactions. II (pages 89–98)

      Norman H. March and Richard H. Squire

      Version of Record online: 24 JUN 2011 | DOI: 10.1002/qua.23152

    5. Structure-Dependence of the magnetic moment in small palladium clusters: Surprising results from the M06-L Meta-GGA functional (pages 113–120)

      Ralph Koitz, Thomas M. Soini, Alexander Genest, S. B. Trickey and Notker Rösch

      Version of Record online: 11 JUL 2011 | DOI: 10.1002/qua.23168

    6. Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the O[BOND]O bond formation of water splitting reaction (pages 121–135)

      Toru Saito, Mitsuo Shoji, Keita Kanda, Hiroshi Isobe, Shusuke Yamanaka, Yasutaka Kitagawa, Satoru Yamada, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi

      Version of Record online: 26 SEP 2011 | DOI: 10.1002/qua.23255

  3. Special Issue Articles

    1. Top of page
    2. Introduction
    3. List of Participant
    4. Special Issue Articles
    5. Regular Submission – Theoretical Biochemistry and Biophysics
    1. Ab initio path integral simulation of AgOH(H2O) (pages 136–139)

      Akihito Koizumi, Kimichi Suzuki, Motoyuki Shiga and Masanori Tachikawa

      Version of Record online: 11 JUL 2011 | DOI: 10.1002/qua.23174

    1. Molecular dynamics studies of lipid bilayer with gramicidin A: Effects of gramicidin a on membrane structure and hydrophobic match (pages 161–170)

      Hiroaki Saito, Taku Mizukami, Shuhei Kawamoto, Takeshi Miyakawa, Masashi Iwayama, Masako Takasu and Hidemi Nagao

      Version of Record online: 17 OCT 2011 | DOI: 10.1002/qua.23252

  4. Regular Submission – Theoretical Biochemistry and Biophysics

    1. Top of page
    2. Introduction
    3. List of Participant
    4. Special Issue Articles
    5. Regular Submission – Theoretical Biochemistry and Biophysics
    1. Cell-penetrating peptide induces various deformations of lipid bilayer membrane: Inverted micelle, double bilayer, and transmembrane (pages 178–183)

      Shuhei Kawamoto, Takeshi Miyakawa, Masako Takasu, Ryota Morikawa, Tatsuki Oda, Hiroaki Saito, Shiroh Futaki and Hidemi Nagao

      Version of Record online: 11 JUL 2011 | DOI: 10.1002/qua.23177

    1. Exactly solvable schrödinger equation for a class of multiparameter exponential-type potentials (pages 195–200)

      J. García-Martínez, J. García-Ravelo, J. Morales and J. J. Peña

      Version of Record online: 13 OCT 2011 | DOI: 10.1002/qua.23204

    2. Electronic structures of the Cu2S2 core of the CuA site in cytochrome c oxidase and nitrous oxide reductase (pages 208–218)

      Yu Takano, Yasuteru Shigeta, Kenichi Koizumi and Haruki Nakamura

      Version of Record online: 26 SEP 2011 | DOI: 10.1002/qua.23191

    3. Charge competition in halogenated hydrocarbons (pages 219–229)

      Kevin C. Gross, Christopher M. Hadad and Paul G. Seybold

      Version of Record online: 17 OCT 2011 | DOI: 10.1002/qua.23223

    4. The benchmark of Gutzwiller density functional theory in hydrogen systems (pages 240–246)

      Y. X. Yao, C. Z. Wang and K. M. Ho

      Version of Record online: 30 AUG 2011 | DOI: 10.1002/qua.23238

      Corrected by:

      Corrigendum: The benchmark of gutzwiller density functional theory in hydrogen systems

      Vol. 112, Issue 15, 2766, Version of Record online: 23 FEB 2012

    5. Wave packet dynamics on multiply-valued potential surfaces: Report on work in progress (pages 247–252)

      Benjamin Hall, Erik Deumens, Yngve Öhrn and John R. Sabin

      Version of Record online: 13 OCT 2011 | DOI: 10.1002/qua.23190

    6. Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Å X-ray resolution (pages 253–276)

      T. Saito, S. Yamanaka, K. Kanda, H. Isobe, Y. Takano, Y. Shigeta, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, M. Shoji, Y. Yoshioka and K. Yamaguchi

      Version of Record online: 25 AUG 2011 | DOI: 10.1002/qua.23218

    7. Ab initio fragment molecular orbital calculations on specific interactions between aryl hydrocarbon receptor and dioxin (pages 289–299)

      Satoshi Miyagi, Satoshi Sawamura, Eri Yoshikawa, Kenichi Dedachi, Satoshi Itoh, Mitsuko Ishihara-Sugano and Noriyuki Kurita

      Version of Record online: 18 JUL 2011 | DOI: 10.1002/qua.23212

    8. Electronic structure and optical absorbance of doped amorphous silicon slabs (pages 300–313)

      Jessica J. Ramirez, Dmitri S. Kilin and David A. Micha

      Version of Record online: 19 OCT 2011 | DOI: 10.1002/qua.23228

    9. Structure and reactivity of the mixed-valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations (pages 321–343)

      S. Yamanaka, T. Saito, K. Kanda, H. Isobe, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, H. Nakamura and K. Yamaguchi

      Version of Record online: 13 OCT 2011 | DOI: 10.1002/qua.23261

    10. Solvation effect on the structural change of a globular protein: A molecular dynamics study (pages 344–350)

      Taku Mizukami, Hiroaki Saito, Shuhei Kawamoto, Takeshi Miyakawa, Masashi Iwayama, Masako Takasu and Hidemi Nagao

      Version of Record online: 19 OCT 2011 | DOI: 10.1002/qua.23251

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