Volume 130, Issue 4-6 | Theoretical Chemistry Accounts

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Volume 130, Issue 4-6

December 2011

Imamura Festschrift Issue

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62 articles in this issue

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
Akira Imamura: a scientific memoir (1950–2011)
Akira Imamura
Overview 27 August 2011 Pages: 575 - 593
Highly accurate O(N) method for delocalized systems
Yuriko Aoki
Oleksandr Loboda
Feng Long Gu
Regular Article 10 September 2011 Pages: 595 - 608
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
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
An application of double exponential formula to radial quadrature grid in density functional calculation
Masaki Mitani
Regular Article 14 July 2011 Pages: 645 - 669
Mixing parameters for geometry optimization using the Hamiltonian algorithm
Hiroyuki Teramae
Takayoshi Ishimoto
Umpei Nagashima
Regular Article 10 September 2011 Pages: 671 - 678
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
On the dipolar electric field response of large systems
Michael Springborg
Bernard Kirtman
Regular Article 09 July 2011 Pages: 687 - 700
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
(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
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
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
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
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
Orbital views of the electron transport through heterocyclic aromatic hydrocarbons
Xinqian Li
Aleksandar Staykov
Kazunari Yoshizawa
Regular Article 16 June 2011 Pages: 765 - 774
Molecular orbital concept on spin-flip transport in molecular junctions
Tomofumi Tada
Takahiro Yamamoto
Satoshi Watanabe
Regular Article 23 September 2011 Pages: 775 - 788
Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach
Shohei Onitsuka
Yuriko Aoki
Regular Article 15 October 2011 Pages: 789 - 806
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
Interference-induced electron- and hole-conduction asymmetry
Sören Wohlthat
Gemma C. Solomon
Jeffrey R. Reimers
Regular Article 05 October 2011 Pages: 815 - 828
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
A theoretical approach to molecular single-electron transistors
Stine T. Olsen
Thorsten Hansen
Kurt V. Mikkelsen
Regular Article 29 October 2011 Pages: 839 - 850
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
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
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
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
An unsymmetrical behavior of reactant units in the Kolbe–Schmitt reaction
Shinichi Yamabe
Shoko Yamazaki
Regular Article 05 September 2010 Pages: 891 - 900
The [2 + 2 + 2] mechanisms of trimerization of three ethynes and monosilaethylenes
Shogo Sakai
Keitaro Taketa
Regular Article 23 June 2011 Pages: 901 - 907
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
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
DFT studies of cation binding by β-cyclodextrin
Anna Stachowicz
Anna Styrcz
Marek Rogalski
Regular Article Open access 10 September 2011 Pages: 939 - 953
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
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
Biradical processes in reactions between benzyne and tropone
Shinichi Yamabe
Tsutomu Minato
Takahisa Machiguchi
Regular Article 01 October 2011 Pages: 981 - 990
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
Structural and thermodynamic properties of Au_2–20 clusters
Yi Dong
Michael Springborg
Ingolf Warnke
Regular Article 12 July 2011 Pages: 1001 - 1008
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
D _3h Al₃N: a novel promising ligand for coordination chemistry
Nan Li
Qiong Luo
Regular Article 13 July 2011 Pages: 1023 - 1030
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
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
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
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
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
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
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
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
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
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
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
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