1. A Festschrift in honor of Shigeru Nagase

   • Zdenek Slanina
   • Gernot Frenking
   • Shigeyoshi Sakaki

   Introduction 02 November 2011 Pages: 129 - 152

   

2. An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations

   • Raman K. Singh
   • Takao Tsuneda
   • Kimihiko Hirao

   Regular Article 04 May 2011 Pages: 153 - 160

   

3. Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations

   • Potjaman Poolmee
   • Masahiro Ehara
   • Hiroshi Nakatsuji

   Regular Article 07 May 2011 Pages: 161 - 173

   

4. Theoretical study of the excited states and the redox potentials of unusually distorted β-trifluoromethylporphycene

   • Jun-ya Hasegawa
   • Kenji Matsuda

   Regular Article 11 May 2011 Pages: 175 - 185

   

5. An analysis of the role of the Born--Oppenheimer approximation in calculating rotational--vibrational interactions in molecules

   • Brian T. Sutcliffe

   Regular Article 10 May 2011 Pages: 187 - 195

6. The role of the heteroatom (X = Si^IV, P^V, and S^VI) on the reactivity of {γ-[(H₂O)Ru^III(μ-OH)₂Ru^III(H₂O)][X ⁿ⁺W₁₀O₃₆]}⁽⁸⁻ⁿ⁾⁻ with the O₂ molecule

   • Aleksey E. Kuznetsov
   • Yurii V. Geletii
   • Djamaladdin G. Musaev

   Regular Article 25 May 2011 Pages: 197 - 207

   

7. First-principles studies on doped graphene as anode materials in lithium-ion batteries

   • D. H. Wu
   • Y. F. Li
   • Z. Zhou

   Regular Article 25 May 2011 Pages: 209 - 213

   

8. Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution

   • Norio Takenaka
   • Yukichi Kitamura
   • Masataka Nagaoka

   Regular Article 31 May 2011 Pages: 215 - 226

   

9. Theoretical studies on a new pattern of laser-driven systems: towards elucidation of direct photo-injection in dye-sensitized solar cells

   • Kenji Mishima
   • Hiroshi Segawa
   • Koichi Yamashita

   Regular Article 03 June 2011 Pages: 227 - 236

   

10. Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor

    • Kazuhide Ichikawa
    • Ayumu Wagatsuma
    • Akitomo Tachibana

    Regular Article 03 June 2011 Pages: 237 - 250

    

11. Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions

    • Bun Chan
    • Leo Radom

    Regular Article 04 June 2011 Pages: 251 - 260

12. The effects of orbital interactions on the geometries of some annelated benzenes

    • Xiaoguang Bao
    • David A. Hrovat
    • Weston Thatcher Borden

    Regular Article 24 June 2011 Pages: 261 - 268

    

13. Structures and bonding situation of Pb₂X₂ (X = H, F, Cl, Br and I)

    • Taka Shimizu
    • Gernot Frenking

    Regular Article 28 June 2011 Pages: 269 - 277

    

14. Quantum chemical studies on the role of water microsolvation in interactions between group 12 metal species (Hg²⁺, Cd²⁺, and Zn²⁺) and neutral and deprotonated cysteines

    • Seiji Mori
    • Takahiro Endoh
    • Tetsuya K. Yanai

    Regular Article 23 June 2011 Pages: 279 - 297

    

15. Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study

    • Marvin Jose F. Fernandez
    • Hirofumi Sato

    Regular Article 24 June 2011 Pages: 299 - 304

    

16. A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway

    • Yu Harabuchi
    • Tetsuya Taketsugu

    Regular Article 24 June 2011 Pages: 305 - 315

    

17. MPI/OpenMP hybrid parallel implementation of second-order Møller–Plesset perturbation theory using numerical quadratures

    • Kazuya Ishimura
    • Seiichiro Ten-no

    Regular Article 24 June 2011 Pages: 317 - 321

    

18. DFT and ONIOM study on the alkylation of the lithium enolate in solution: microsolvation cluster models for CH₂=CHOLi + CH₃Cl + (THF)_0–6

    • Kaori Ando
    • Keiji Morokuma

    Regular Article 29 June 2011 Pages: 323 - 331

    

19. Adsorption of catechol on a wet silica surface: density functional theory study

    • Shabeer Ahmad Mian
    • Xingfa Gao
    • Joonkyung Jang

    Regular Article 30 June 2011 Pages: 333 - 339

    

20. What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H₂O) _n (n = 1–10)

    • Fengyu Li
    • Lu Wang
    • Zhongfang Chen

    Regular Article 27 July 2011 Pages: 341 - 352

    

21. Negative rectification and negative differential resistance in nanoscale single-walled carbon nanotube p-n junctions

    • Lili Yu
    • Xin Yan
    • Xuefeng Wang

    Regular Article 19 July 2011 Pages: 353 - 359

    

22. Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculations

    • Raghunathan Ramakrishnan
    • Alexei V. Matveev
    • Notker Rösch

    Regular Article 29 July 2011 Pages: 361 - 369

    

23. Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analogues

    • Y. Konno
    • T. Kudo
    • S. Sakai

    Regular Article 29 July 2011 Pages: 371 - 383

    

24. Nuclear quantum effect on the hydrogen-bonded structure of guanine–cytosine pair

    • Masashi Daido
    • Akihito Koizumi
    • Masanori Tachikawa

    Regular Article 04 August 2011 Pages: 385 - 391

    

25. Unsaturation in homoleptic tetranuclear iridium carbonyls: a comparison of density functional theory with the MP2 method in metal cluster structures

    • Qing Kui Chi
    • Qian-shu Li
    • Henry F. Schaefer III

    Regular Article 06 August 2011 Pages: 393 - 400

    

26. An MD simulation of the decoy action of Epstein–Barr virus LMP1 protein mimicking the CD40 interaction with TRAF3

    • Wilfredo Credo Chung
    • Toshimasa Ishida

    Regular Article 28 July 2011 Pages: 401 - 410

    

27. Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application

    • Takeshi Yoshikawa
    • Masato Kobayashi
    • Hiromi Nakai

    Regular Article 03 August 2011 Pages: 411 - 417

    

28. A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons

    • Tomasz Janowski
    • Peter Pulay

    Regular Article 06 August 2011 Pages: 419 - 427

    

29. Role of hydrogen bonds in acid-catalyzed hydrolyses of esters

    • Shinichi Yamabe
    • Takeshi Fukuda
    • Misao Ishii

    Regular Article 26 August 2011 Pages: 429 - 438

    

30. QM/MM investigation of the degradation mechanism of the electron-transporting layer

    • Toshio Asada
    • Kenichi Ohta
    • Shiro Koseki

    Regular Article 31 August 2011 Pages: 439 - 448

    

31. Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method

    • Michio Katouda

    Regular Article 25 August 2011 Pages: 449 - 453

32. High-pressure transitions in bulk mercury: a density functional study

    • S. Biering
    • P. Schwerdtfeger

    Regular Article 21 September 2011 Pages: 455 - 462

    

33. Facial dissociations of water molecules on the outside and inside of armchair single-walled silicon nanotubes: theoretical predictions from multilayer quantum chemical calculations

    • Yong Wang
    • Guoyong Fang
    • Yuansheng Jiang

    Regular Article 28 August 2011 Pages: 463 - 473

    

34. Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors

    • Milind M. Deshmukh
    • Shigeyoshi Sakaki

    Regular Article 28 August 2011 Pages: 475 - 482

    

35. Tuning graphene nanoribbon field effect transistors via controlling doping level

    • Lu Wang
    • Jiaxin Zheng
    • Jing Lu

    Regular Article 30 August 2011 Pages: 483 - 489

    

36. “Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach

    • Anuja P. Rahalkar
    • Brijesh K. Mishra
    • Shridhar R. Gadre

    Regular Article 15 September 2011 Pages: 491 - 500

    

37. Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations

    • Yuhki Ohtsuka
    • Shigeru Nagase

    Regular Article 16 September 2011 Pages: 501 - 505

    

38. The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface

    • Manik Kumer Ghosh
    • Cheol Ho Choi

    Regular Article 15 September 2011 Pages: 507 - 513

    

39. Higher-order correlated calculations based on fragment molecular orbital scheme

    • Yuji Mochizuki
    • Katsumi Yamashita
    • Shigenori Tanaka

    Regular Article 05 October 2011 Pages: 515 - 530

    

40. Electronic stress tensor analysis of hydrogenated palladium clusters

    • Kazuhide Ichikawa
    • Ayumu Wagatsuma
    • Akitomo Tachibana

    Regular Article 01 October 2011 Pages: 531 - 542

    

41. Water trimer cation

    • Han Myoung Lee
    • Kwang S. Kim

    Regular Article 01 October 2011 Pages: 543 - 548

    

42. Calculated relative yields for Sc₂S@C₈₂ and Y₂S@C₈₂

    • Zdeněk Slanina
    • Filip Uhlík
    • Ludwik Adamowicz

    Regular Article 04 October 2011 Pages: 549 - 554

    

43. Understanding properties of copoly(arylene ether nitrile)s high-performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations

    • Takahiro Ohkubo
    • Yasuhiko Iwadate
    • Yoong-Kee Choe

    Regular Article 04 October 2011 Pages: 555 - 561

    

44. Theoretical study of the V(⁴F) + NO(²Π_r) → VO(⁴Σ⁻) + N(⁴S°) reaction compared with the Sc(²D) and Ti(³F) cases

    • Dong-ki Lee
    • Young Choon Park
    • Gwang-Hi Jeung

    Regular Article 18 October 2011 Pages: 563 - 570