1. A Festschrift in honor of Akira Imamura’s 77th birthday, his recent retirement, and his many contributions to theoretical chemistry

   • Karl James Jalkanen
   • Yuriko Aoki

   Introduction 28 September 2011 Pages: 571 - 574

2. Akira Imamura: a scientific memoir (1950–2011)

   • Akira Imamura

   Overview 27 August 2011 Pages: 575 - 593

3. Highly accurate O(N) method for delocalized systems

   • Yuriko Aoki
   • Oleksandr Loboda
   • Feng Long Gu

   Regular Article 10 September 2011 Pages: 595 - 608

   

4. Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum–mechanical methods

   • Vladimir Pomogaev
   • Anna Pomogaeva
   • Sergey Kachin

   Regular Article 03 June 2011 Pages: 609 - 632

   

5. An improved algorithm for the normalized elimination of the small-component method

   • Wenli Zou
   • Michael Filatov
   • Dieter Cremer

   Regular Article 27 August 2011 Pages: 633 - 644

   

6. An application of double exponential formula to radial quadrature grid in density functional calculation

   • Masaki Mitani

   Regular Article 14 July 2011 Pages: 645 - 669

   

7. Mixing parameters for geometry optimization using the Hamiltonian algorithm

   • Hiroyuki Teramae
   • Takayoshi Ishimoto
   • Umpei Nagashima

   Regular Article 10 September 2011 Pages: 671 - 678

   

8. Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method

   • Naoto Shimizu
   • Takayoshi Ishimoto
   • Masanori Tachikawa

   Regular Article 13 October 2011 Pages: 679 - 685

   

9. On the dipolar electric field response of large systems

   • Michael Springborg
   • Bernard Kirtman

   Regular Article 09 July 2011 Pages: 687 - 700

   

10. Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

    • Tsuguki Touma
    • Masato Kobayashi
    • Hiromi Nakai

    Regular Article 04 June 2011 Pages: 701 - 709

    

11. (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

    • Masayoshi Nakano
    • Hitoshi Fukui
    • Kenji Kamada

    Regular Article 13 January 2011 Pages: 711 - 724

    

12. Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

    • Masayoshi Nakano
    • Hitoshi Fukui
    • Kenji Kamada

    Erratum 02 November 2011 Pages: 725 - 726

13. Alkali metal doping effect on static first hyperpolarizabilities of PMI chains

    • Ling Zhi Kang
    • Talgat Inerbaev
    • Feng Long Gu

    Regular Article 18 October 2011 Pages: 727 - 737

    

14. Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results

    • Toru Saito
    • Satomichi Nishihara
    • Kizashi Yamaguchi

    Regular Article 10 March 2011 Pages: 739 - 748

    

15. Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules

    • Toru Saito
    • Satomichi Nishihara
    • Kizashi Yamaguchi

    Regular Article 03 June 2011 Pages: 749 - 763

    

16. Orbital views of the electron transport through heterocyclic aromatic hydrocarbons

    • Xinqian Li
    • Aleksandar Staykov
    • Kazunari Yoshizawa

    Regular Article 16 June 2011 Pages: 765 - 774

    

17. Molecular orbital concept on spin-flip transport in molecular junctions

    • Tomofumi Tada
    • Takahiro Yamamoto
    • Satoshi Watanabe

    Regular Article 23 September 2011 Pages: 775 - 788

    

18. Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach

    • Shohei Onitsuka
    • Yuriko Aoki

    Regular Article 15 October 2011 Pages: 789 - 806

    

19. Theoretical investigation of hole mobility in 9,10-diphenylanthracene by density functional calculations

    • Shotaro Watanabe
    • Yasuyo Shimodo
    • Kenji Morihashi

    Regular Article 08 October 2011 Pages: 807 - 813

    

20. Interference-induced electron- and hole-conduction asymmetry

    • Sören Wohlthat
    • Gemma C. Solomon
    • Jeffrey R. Reimers

    Regular Article 05 October 2011 Pages: 815 - 828

    

21. Interaction of Fe³⁺meso-tetrakis (2,6-dichloro-3-sulfonatophenyl) porphyrin with cationic bilayers: magnetic switching of the porphyrin and magnetic induction at the interface

    • Katia C. U. Mugnol
    • Marccus V. A. Martins
    • Iseli L. Nantes

    Regular Article 29 October 2011 Pages: 829 - 837

    

22. A theoretical approach to molecular single-electron transistors

    • Stine T. Olsen
    • Thorsten Hansen
    • Kurt V. Mikkelsen

    Regular Article 29 October 2011 Pages: 839 - 850

23. An examination of density functional theories on isomerization energy calculations of organic molecules

    • Jong-Won Song
    • Takao Tsuneda
    • Kimihiko Hirao

    Regular Article 30 July 2011 Pages: 851 - 857

    

24. The nature of base stacking: a Monte Carlo study

    • Vladimir V. Dailidonis
    • Victor I. Danilov
    • Tanja van Mourik

    Regular Article 08 October 2011 Pages: 859 - 870

    

25. Theoretical study of formation of ion pairs in (NH₃·HCl)(H₂O)₆ and (NH₃·HF)(H₂O)₆

    • Roger L. DeKock
    • Benjamin M. Brandsen
    • John R. Strikwerda

    Regular Article 25 September 2011 Pages: 871 - 881

    

26. A B3LYP investigation of the conformational and environmental sensitivity of carbon–deuterium frequencies of aryl-perdeuterated phenylalanine and tryptophan

    • Alyssa S. Hickert
    • Andrew C. Durgan
    • Matthew E. Cremeens

    Regular Article 09 October 2011 Pages: 883 - 889

    

27. An unsymmetrical behavior of reactant units in the Kolbe–Schmitt reaction

    • Shinichi Yamabe
    • Shoko Yamazaki

    Regular Article 05 September 2010 Pages: 891 - 900

    

28. The [2 + 2 + 2] mechanisms of trimerization of three ethynes and monosilaethylenes

    • Shogo Sakai
    • Keitaro Taketa

    Regular Article 23 June 2011 Pages: 901 - 907

    

29. A computational study on the relationship between formation and electrolytic dissociation of carbonic acid

    • Shinichi Yamabe
    • Nao Kawagishi

    Regular Article 27 April 2011 Pages: 909 - 918

    

30. Conformational study of the structure of free 12-thiacrown-4 and some of its cation metal complexes

    • Nada I. Al-Badri
    • Nada A. Al-Jallal
    • Adel A. El-Azhary

    Regular Article 18 October 2011 Pages: 919 - 938

    

31. DFT studies of cation binding by β-cyclodextrin

    • Anna Stachowicz
    • Anna Styrcz
    • Marek Rogalski

    Regular Article Open access 10 September 2011 Pages: 939 - 953

    

32. Computational study on the partial dechlorination of the pesticide chloropicrin by sulfur species

    • Oscar N. Ventura
    • Patricia Saenz-Méndez
    • Fiorentina Bottinelli

    Regular Article 03 November 2011 Pages: 955 - 963

    

33. A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions

    • Anoja Pushpamali Wickrama Arachchilage
    • Yong Wang
    • Feng Wang

    Regular Article 01 October 2011 Pages: 965 - 979

    

34. Biradical processes in reactions between benzyne and tropone

    • Shinichi Yamabe
    • Tsutomu Minato
    • Takahisa Machiguchi

    Regular Article 01 October 2011 Pages: 981 - 990

    

35. Effect of non-specificity in shape, size, and dielectric properties on electromagnetic extinction and optical field enhancement from spherical nanolayered metal-dielectric particles

    • Anil K. Kodali
    • Rohit Bhargava

    Regular Article 18 October 2011 Pages: 991 - 1000

    

36. Structural and thermodynamic properties of Au_2–20 clusters

    • Yi Dong
    • Michael Springborg
    • Ingolf Warnke

    Regular Article 12 July 2011 Pages: 1001 - 1008

    

37. The geometric, energetic, and electronic properties of charged phosphorus-doped silicon clusters, PSi _n ⁺/PSi _n ⁻ (n = 1–8)

    • Yu Chang
    • Guoliang Li
    • Qian-shu Li

    Regular Article 29 June 2011 Pages: 1009 - 1022

    

38. D _3h Al₃N: a novel promising ligand for coordination chemistry

    • Nan Li
    • Qiong Luo

    Regular Article 13 July 2011 Pages: 1023 - 1030

    

39. Density functional theory study on quasi-three-dimensional oxidized platinum surface: phase transition between α-PtO₂-like and β-PtO₂-like structures

    • Tomomi Shimazaki
    • Toshiya Suzuki
    • Momoji Kubo

    Regular Article 10 September 2011 Pages: 1031 - 1038

    

40. Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics

    • Kimichi Suzuki
    • Masanori Tachikawa
    • Umpei Nagashima

    Regular Article 25 September 2011 Pages: 1039 - 1042

    

41. Quantum chemical studies of Lindqvist-type polyoxometalates containing late 3d transition metals ([(py)M^IIW₅O₁₈]⁴⁻ (M = Fe, Co, Ni)): M^II–N bonding and second-order nonlinear optical properties

    • Sha Cong
    • Li Kai Yan
    • Zhong Min Su

    Regular Article 18 October 2011 Pages: 1043 - 1053

    

42. Role of CH–π interaction energy in self-assembled gear-shaped amphiphile molecules: correlated ab initio molecular orbital and density functional theory study

    • Jun Koseki
    • Yukiumi Kita
    • Masanori Tachikawa

    Regular Article 08 October 2011 Pages: 1055 - 1059

    

43. Influence of polar groups on the wetting properties of vertically aligned multiwalled carbon nanotube surfaces

    • S. C. Ramos
    • A. O. Lobo
    • E. J. Corat

    Regular Article 15 July 2011 Pages: 1061 - 1069

    

44. Proposed model for growth preference of plate-like nanohydroxyapatite crystals on superhydrophilic vertically aligned carbon nanotubes by electrodeposition

    • A. O. Lobo
    • F. R. Marciano
    • E. J. Corat

    Regular Article 30 July 2011 Pages: 1071 - 1082

    

45. Erratum to: Proposed model for growth preference of plate-like nanohydroxyapatite crystals on superhydrophilic vertically aligned carbon nanotubes by electrodeposition

    • A. O. Lobo
    • F. R. Marciano
    • E. J. Corat

    Erratum 04 November 2011 Pages: 1083 - 1083

46. Thermodynamic aspects of fibroblastic spreading on diamond-like carbon films containing titanium dioxide nanoparticles

    • F. R. Marciano
    • C. C. Wachesk
    • N. S. Da-Silva

    Regular Article 10 September 2011 Pages: 1085 - 1093

    

47. The close-packed triple helix as a possible new structural motif for collagen

    • Jakob Bohr
    • Kasper Olsen

    Regular Article Open access 04 June 2010 Pages: 1095 - 1103

    

48. MD simulations of plant hemoglobins: the hexa- to penta-coordinate structural transition

    • Mariano Andrea Scorciapino
    • Claire Wallon
    • Matteo Ceccarelli

    Regular Article 04 October 2011 Pages: 1105 - 1114

    

49. Incipient structural and vibrational relaxation process of photolyzed carbonmonoxy myoglobin: statistical analysis by perturbation ensemble molecular dynamics method

    • Masayoshi Takayanagi
    • Masataka Nagaoka

    Regular Article 10 September 2011 Pages: 1115 - 1129

    

50. Computational analysis of ligand recognition mechanisms by prostaglandin E₂ (subtype 2) and D₂ receptors

    • Hiromi Daiyasu
    • Takatsugu Hirokawa
    • Hiroyuki Toh

    Regular Article 20 September 2011 Pages: 1131 - 1143