International Journal of Quantum Chemistry

Cover image for Vol. 111 Issue 7‐8

Special Issue: Special Issue Dedicated to Sylvio Canuto

June - July 2011

Volume 111, Issue 7-8

Pages 1249–1857

Issue edited by: Kaline Coutinho, Rogerio Custódio, Benedito Cabral

    1. You have free access to this content
      Introduction (pages 1249–1250)

      Kaline Coutinho, Benedito J. Costa Cabral and Rogério Custodio

      Version of Record online: 24 AUG 2010 | DOI: 10.1002/qua.22887

    2. Brief Curriculum Vitae (page 1251)

      Version of Record online: 31 AUG 2010 | DOI: 10.1002/qua.22888

    3. Entropy–energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation (pages 1293–1305)

      Massimiliano Aschi, Romina Zappacosta, Paolo DE Maria, Gabriella Siani, Antonella Fontana and Andrea Amadei

      Version of Record online: 12 MAY 2010 | DOI: 10.1002/qua.22600

    4. H2+ dynamical properties in the electronic states 7jσ, 8jσ, 8kσ, 7iπ, and 8jp (pages 1316–1320)

      Alessandra S. Kiametis, Thiago A. M. Matheus, A. L. A. Fonseca, Geraldo Magela E Silva and Ricardo Gargano

      Version of Record online: 2 MAR 2010 | DOI: 10.1002/qua.22528

    5. Beyond mean-field effects in attractive Bose-Einstein condensate (pages 1333–1338)

      P. K. Debnath, Barnali Chakrabarti and Tapan Kumar Das

      Version of Record online: 30 MAR 2010 | DOI: 10.1002/qua.22559

    6. CHARMM-based parameterization of neutral articaine—A widely used local anesthetic (pages 1339–1345)

      Érica T. Prates, Paulo C. T. Souza, Mónica Pickholz and Munir S. Skaf

      Version of Record online: 9 SEP 2010 | DOI: 10.1002/qua.22701

    7. CHARMM force field parameterization of rosiglitazone (pages 1346–1354)

      Anders Hansson, Paulo C. T. Souza, Rodrigo L. Silveira, Leandro Martínez and Munir S. Skaf

      Version of Record online: 10 JUN 2010 | DOI: 10.1002/qua.22638

    8. On the contribution of intramolecular kinetics properties of an important rotamer of vinylpyranoanthocyanin-phenol pigment (portisin) (pages 1355–1360)

      Alexandre R. F. Carvalho, Joana Oliveira, Victor de Freitas, Nuno Mateus and André Melo

      Version of Record online: 30 MAR 2010 | DOI: 10.1002/qua.22570

    9. Carbon dioxide in aqueous environment—A quantum mechanical charge field molecular dynamics study (pages 1370–1378)

      Syed Tarique Moin, Andreas B. Pribil, Len Herald V. Lim, Thomas S. Hofer, Bernhard R. Randolf and Bernd M. Rode

      Version of Record online: 2 JUN 2010 | DOI: 10.1002/qua.22640

    10. IxV curves of boron and nitrogen doping zigzag graphene nanoribbons (pages 1379–1386)

      José E. Padilha, Renato B. Pontes, Antônio J. R. Da Silva and Adalberto Fazzio

      Version of Record online: 29 JUN 2010 | DOI: 10.1002/qua.22690

    11. Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study (pages 1387–1394)

      NatháLia B. de Lima, Victor H. Rusu and Mozart N. Ramos

      Version of Record online: 11 JAN 2011 | DOI: 10.1002/qua.22648

    12. DFT study of vanadyl (IV) complexes with low molecular mass ligands: Picolinate, oxalate, malonate, and maltolate (pages 1395–1402)

      Guilherme Dos Santos Rodrigues, Ivan da Silva Cunha, Guilherme Gomes Silva, Antonio Luiz Oliveira de Noronha, Heitor Avelino de Abreu and Hélio Anderson Duarte

      Version of Record online: 30 MAR 2010 | DOI: 10.1002/qua.22577

    13. Big bang methodology applied to atomic clusters (pages 1419–1435)

      Jesus Centeno and Patricio Fuentealba

      Version of Record online: 18 JAN 2011 | DOI: 10.1002/qua.22860

    14. Hydrogen bond complexes of hydantoin: A theoretical study (pages 1436–1443)

      Daniela Nadvorny and João Bosco P. Da Silva

      Version of Record online: 12 MAY 2010 | DOI: 10.1002/qua.22611

    15. Ab initio multireference singles and doubles configuration interaction study of the low-energy states of iron mononitride (pages 1453–1457)

      Marcos Herrerias de Oliveira, Harley Paiva Martins Filho and Joaquim Delphino Da Motta Neto

      Version of Record online: 2 JUN 2010 | DOI: 10.1002/qua.22685

    16. Dimensional compactification and two-particle binding (pages 1458–1465)

      A. Delfino, V. S. Timóteo, T. Frederico, Lauro Tomio and C. E. Cordeiro

      Version of Record online: 2 JUN 2010 | DOI: 10.1002/qua.22625

    17. Isotopic dipole moments in water clusters (pages 1493–1497)

      Josée R. Mohallem and Leonardo G. Diniz

      Version of Record online: 6 OCT 2010 | DOI: 10.1002/qua.22686

    18. Conformational study of two diasteroisomers of vinylcatechin dimers in a methanol solution (pages 1498–1510)

      Natércia F. Brás, Luís Cruz, Pedro A. Fernandes, Victor De Freitas and Maria João Ramos

      Version of Record online: 10 JUN 2010 | DOI: 10.1002/qua.22631

    19. Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches (pages 1511–1520)

      Kęstutis Aidas, Kurt V. Mikkelsen, Benedetta Mennucci and Jacob Kongsted

      Version of Record online: 18 MAY 2010 | DOI: 10.1002/qua.22624

    20. Modeling solvatochromism of Nile red in water (pages 1521–1530)

      Natarajan Arul Murugan, Zilvinas Rinkevicius and Hans Ågren

      Version of Record online: 2 JUN 2010 | DOI: 10.1002/qua.22655

    21. The functionality of cation bridges for binding polar groups in soil aggregates (pages 1531–1542)

      Adélia J. A. Aquino, Daniel Tunega, Gabriele E. Schaumann, Georg Haberhauer, Martin H. Gerzabek and Hans Lischka

      Version of Record online: 26 OCT 2010 | DOI: 10.1002/qua.22693

    22. Structure, stability, and dynamics of hydrogen polyoxides (pages 1543–1554)

      Marilia Martins-Costa, Josep M. Anglada and Manuel F. Ruiz-López

      Version of Record online: 31 AUG 2010 | DOI: 10.1002/qua.22695

    23. Theoretical study of the GemSin (m + n = 3) clusters (pages 1562–1569)

      Leonardo T. Ueno, Valéria O. Kiohara, Luiz F. A. Ferrão, Luiz R. Marim, Orlando Roberto-Neto and Francisco B. C. Machado

      Version of Record online: 29 JUN 2010 | DOI: 10.1002/qua.22747

    24. Quantitative structure property relationships to evaluate the photosensitizing capability in porphyrins and chlorins (pages 1570–1582)

      Gloria I. Cárdenas-Jirón, Mireya Santander-Nelli, Ramón López and María Isabel Menéndez

      Version of Record online: 29 JUN 2010 | DOI: 10.1002/qua.22731

    25. Theoretical assessment of new molecules for second-order nonlinear optics (pages 1583–1595)

      Sofiane Nouar Labidi, Mohammed Benali Kanoun, Marc De Wergifosse and Benoît Champagne

      Version of Record online: 31 AUG 2010 | DOI: 10.1002/qua.22757

    26. Gas-phase acylium ion transfer reactions mediated by a proton shuttle mechanism (pages 1596–1606)

      Eudes E. Fileti, Anselmo E. De Oliveira, Nelson H. Morgon and José M. Riveros

      Version of Record online: 8 JUL 2010 | DOI: 10.1002/qua.22746

    27. Theoretical exploration of hydrogen loss from AlH3 and Al2 H6 (pages 1639–1645)

      Christopher P. Nold and John D. Head

      Version of Record online: 29 JUN 2010 | DOI: 10.1002/qua.22710

    28. Simulation of oriented collision dynamics of simple chiral molecules (pages 1651–1658)

      A. Lombardi, F. Palazzetti, G. S. Maciel, V. Aquilanti and M. B. Sevryuk

      Version of Record online: 8 JUL 2010 | DOI: 10.1002/qua.22816

    29. Quantum confinement effects on the surface enhanced Raman spectra of hybrid systems molecule-TiO2 nanoparticles (pages 1659–1670)

      Pilarisetty Tarakeshwar, Daniel Finkelstein-Shapiro, Tijana Rajh and Vladimiro Mujica

      Version of Record online: 26 OCT 2010 | DOI: 10.1002/qua.22889

    30. Analytical solutions for Yukawa potential applied to atomic systems embedded in debye plasmas (pages 1671–1679)

      Leandro C. Santos, M. Graças R. Martins and J. David M. Vianna

      Version of Record online: 6 OCT 2010 | DOI: 10.1002/qua.22794

    31. A CASSCF/MRCI study of the low-lying electronic states of the BeS molecule (pages 1694–1700)

      Antonio G. S. De Oliveira-Filho, Tiago V. Alves, Vladir W. Ribas, Luiz F. A. Ferrão, Orlando Roberto-Neto, Francisco B. C. Machado and Fernando R. Ornellas

      Version of Record online: 19 AUG 2010 | DOI: 10.1002/qua.22779

    32. Delocalization of Dyson orbitals in F(H2O) and Cl(H2O) (pages 1701–1708)

      O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz

      Version of Record online: 29 JUN 2010 | DOI: 10.1002/qua.22705

    33. The lanthanide contraction within the sparkle model (pages 1734–1739)

      Ricardo O. Freire and Alfredo M. Simas

      Version of Record online: 31 AUG 2010 | DOI: 10.1002/qua.22878

    34. Determining molecule–particle reaction parameters (pages 1740–1747)

      Marianne Sloth Madsen, Allan Gross and Kurt V. Mikkelsen

      Version of Record online: 24 AUG 2010 | DOI: 10.1002/qua.22833

    35. The QM/MM-ER studies for the origin of the antioxidative properties of MCI-186 in aqueous solutions (pages 1748–1762)

      Hideaki Takahashi, Yuichi Iwata, Ryohei Kishi and Masayoshi Nakano

      Version of Record online: 8 JUL 2010 | DOI: 10.1002/qua.22814

    36. Atomic radii in molecules for use in a polarizable force field (pages 1763–1772)

      Marcel Swart and Piet TH. Van Duijnen

      Version of Record online: 8 JUL 2010 | DOI: 10.1002/qua.22855

    37. Quantum chemical and dynamical approaches to intra and intermolecular kinetics: The CnH2nO (n = 1, 2, 3) molecules (pages 1784–1791)

      Munusamy Elango, Glauciete S. Maciel, Andrea Lombardi, Simonetta Cavalli and Vincenzo Aquilanti

      Version of Record online: 31 AUG 2010 | DOI: 10.1002/qua.22791

  1. Theoretical and Computational Developments

    1. Top of page
    2. Theoretical and Computational Developments
    1. Model for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H2 molecule. I. Theoretical aspects (pages 1808–1818)

      E. V. Ludeña, L. Echevarría, J. M. Ugalde, X. Lopez and A. Corella-Madueño

      Version of Record online: 13 JAN 2011 | DOI: 10.1002/qua.22818

    1. 1Se resonance States of two electron atoms by stabilization method (pages 1819–1823)

      Jayanta K. Saha, S. Bhattacharyya, T. K. Mukherjee and P. K. Mukherjee

      Version of Record online: 24 AUG 2010 | DOI: 10.1002/qua.22817

    2. Electronic excitation and ionization of hydrogen peroxide–water clusters: Comparison with water clusters (pages 1824–1835)

      Cristiane Ferreira, Hugo F. M. C. Martiniano, Benedito J. Costa Cabral and Vincenzo Aquilanti

      Version of Record online: 8 JUL 2010 | DOI: 10.1002/qua.22844

    3. Negative ions and their behavior in collisions (pages 1836–1842)

      N. V. De Castro Faria, M. M. Sant'Anna, C. Carvalho, Ginette Jalbert, L.F. S. Coelho, B. F. Magnani and F. Zappa

      Version of Record online: 13 JAN 2011 | DOI: 10.1002/qua.22843

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