1. Editorial

   Editorial 10 May 2011 Pages: 271 - 289

   

2. Computational characterization of organic photovoltaic devices

   • Yuan Shang
   • Qikai Li
   • Zhigang Shuai

   Feature Article 30 March 2011 Pages: 291 - 301

   

3. DFT studies of reductive elimination, C–H activation and β-hydride elimination in alkyl and aryl palladium amine complexes

   • Christopher Ryan
   • Alexandra K. de K. Lewis
   • Nikolas Kaltsoyannis

   Regular Article 26 June 2010 Pages: 303 - 312

   

4. Nuclear magnetic resonance parameters in water dimer

   • Teemu S. Pennanen
   • Perttu Lantto
   • Juha Vaara

   Regular Article 15 August 2010 Pages: 313 - 324

   

5. NMR shielding constants in hydrogen molecule isotopomers

   • Michał Jaszuński
   • Grzegorz Łach
   • Krzysztof Strasburger

   Regular Article 11 August 2010 Pages: 325 - 330

6. Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations

   • Michael Seth
   • Grzegorz Mazur
   • Tom Ziegler

   Regular Article 25 September 2010 Pages: 331 - 342

   

7. Spin–orbit ab initio study of two low-lying states of chloroiodomethane cation

   • Joonghan Kim
   • Hyotcherl Ihee
   • Yoon Sup Lee

   Regular Article 12 November 2010 Pages: 343 - 347

   

8. Calculated tautomeric equilibria and X-ray structures of 2-substituted N-methoxy-9-methyl-9H-purin-6-amines

   • Lise-Lotte Gundersen
   • Carl Henrik Görbitz
   • Toomas Tamm

   Regular Article 20 November 2010 Pages: 349 - 358

   

9. Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy

   • Gabriel I. Pagola
   • Marta B. Ferraro
   • Stephan P. A. Sauer

   Regular Article 30 November 2010 Pages: 359 - 366

   

10. Improved valence basis sets for divalent lanthanide 4f-in-core pseudopotentials

    • Michael Hülsen
    • Michael Dolg
    • Uwe Ruschewitz

    Regular Article 26 November 2010 Pages: 367 - 379

    

11. Theoretical study of the interaction between Pt(0) and MPH₃ ⁺ fragments in complexes of the [Pt₃ (μ-CO)₃(PH₃)₃]–MPH₃ ⁺ (M = Cu⁺, Au⁺, Ag⁺) type

    • Daniela Donoso
    • Fernando Mendizabal

    Regular Article 23 November 2010 Pages: 381 - 387

    

12. Bonding in cationic MOH _n ⁺ (M = K − La, Hf − Rn; n = 0–2): DFT performances and periodic trends

    • Xinhao Zhang
    • Helmut Schwarz

    Regular Article 12 December 2010 Pages: 389 - 399

    

13. On the stability and lifetime of GaO²⁺ in the gas phase

    • Inés Corral
    • Alicia Palacios
    • Manuel Yáñez

    Regular Article 12 December 2010 Pages: 401 - 407

    

14. The nuclear quadrupole moments of ^{191,193,195,197}Pb and ¹³⁹La

    • Igor Itkin
    • Ephraim Eliav
    • Uzi Kaldor

    Regular Article 05 January 2011 Pages: 409 - 412

15. Structural and electronic trends among group 15 polyhedral fullerenes

    • Antti J. Karttunen
    • Mikko Linnolahti
    • Tapani A. Pakkanen

    Regular Article 18 December 2010 Pages: 413 - 422

    

16. Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations

    • Qiming Sun
    • Wenjian Liu
    • Werner Kutzelnigg

    Regular Article 21 January 2011 Pages: 423 - 436

    

17. Electric multipole moments, polarizability, and hyperpolarizability of xenon dihydride (HXeH)

    • George Maroulis

    Regular Article 28 December 2010 Pages: 437 - 445

    

18. Theoretical study of the bent U(η⁸-C₈H₈)₂(CN)⁻ complex

    • Carine Clavaguéra
    • Jean-Pierre Dognon

    Regular Article 06 January 2011 Pages: 447 - 452

    

19. Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches

    • Jochen Autschbach
    • Benjamin Pritchard

    Regular Article 23 January 2011 Pages: 453 - 466

    

20. Geometries, electronic structures, and excited states of UN₂, NUO⁺, and UO ₂ ²⁺ : a combined CCSD(T), RAS/CASPT2 and TDDFT study

    • Fan Wei
    • Guoshi Wu
    • Jun Li

    Regular Article 26 January 2011 Pages: 467 - 481

    

21. Relativistic effects on the shielding of SnH₂XY and PbH₂XY (X, Y = F, Cl, Br and I) heavy atom–containing molecules

    • Juan I. Melo
    • Alejandro Maldonado
    • Gustavo A. Aucar

    Regular Article 21 January 2011 Pages: 483 - 494

    

22. Are MCDF calculations 101% correct in the super-heavy elements range?

    • Paul Indelicato
    • Jacek Bieroń
    • Per Jönsson

    Regular Article 26 January 2011 Pages: 495 - 505

    

23. Cyclic dimers of tetrafluorobutatriene

    • Christian Ehm
    • Dieter Lentz

    Regular Article 21 January 2011 Pages: 507 - 515

    

24. The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions

    • Daoling Peng
    • Kimihiko Hirao

    Regular Article 26 January 2011 Pages: 517 - 525

25. Quantitative vibronic coupling calculations: the formyloxyl radical

    • Kerstin Klein
    • Etienne Garand
    • John F. Stanton

    Regular Article 05 February 2011 Pages: 527 - 543

    

26. Ab initio theoretical study of luminescence properties of Pr³⁺-doped Lu₂O₃

    • José Luis Pascual
    • Zoila Barandiarán
    • Luis Seijo

    Regular Article 04 February 2011 Pages: 545 - 554

    

27. Effect of electron correlation on the Pa atom energy levels and electron coupling

    • Michael K. Mrozik
    • Russell M. Pitzer

    Regular Article 10 February 2011 Pages: 555 - 559

28. Relativistic effects in low-lying electronic states of iron

    • Lukáš Demovič
    • Vladimir Kellö
    • Miroslav Urban

    Regular Article 13 February 2011 Pages: 561 - 566

    

29. Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms

    • Hiroyuki Nakashima
    • Hiroshi Nakatsuji

    Regular Article 16 February 2011 Pages: 567 - 574

    

30. Hydration of gas-phase ytterbium ion complexes studied by experiment and theory

    • Philip X. Rutkowski
    • Maria C. Michelini
    • John K. Gibson

    Regular Article Open access 16 February 2011 Pages: 575 - 592

    

31. Basicity of bisperhalophenyl aurates toward closed-shell metal ions: metallophilicity and additional interactions

    • José M. López-de-Luzuriaga
    • Miguel Monge
    • Fernando Mendizabal

    Regular Article 19 February 2011 Pages: 593 - 602

    

32. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf–Cn

    • Kenneth G. Dyall

    Regular Article 24 February 2011 Pages: 603 - 613

33. Divalent Pb(0) compounds

    • Nozomi Takagi
    • Gernot Frenking

    Regular Article 26 February 2011 Pages: 615 - 623

    

34. Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study

    • A. V. Krasheninnikov
    • R. M. Nieminen

    Regular Article 12 March 2011 Pages: 625 - 630

    

35. Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury

    • Stefan Knecht
    • Samuel Fux
    • Trond Saue

    Regular Article 11 March 2011 Pages: 631 - 650

    

36. Accurate potential energy curves for the group 12 dimers Zn₂, Cd₂, and Hg₂

    • Elke Pahl
    • Detlev Figgen
    • Peter Schwerdtfeger

    Regular Article 11 March 2011 Pages: 651 - 656

    

37. How accurate are electronic structure methods for actinoid chemistry?

    • Boris B. Averkiev
    • Manjeera Mantina
    • Laura Gagliardi

    Regular Article 08 March 2011 Pages: 657 - 666

    

38. Is rhodium tetroxide in the formal oxidation state VIII stable? a quantum chemical and matrix isolation investigation of rhodium oxides

    • Yu Gong
    • Mingfei Zhou
    • Sebastian Riedel

    Regular Article 30 March 2011 Pages: 667 - 676

    

39. Simulations of ¹²⁹Xe NMR chemical shift of atomic xenon dissolved in liquid benzene

    • Stanislav Standara
    • Petr Kulhánek
    • Michal Straka

    Regular Article 01 April 2011 Pages: 677 - 684

    

40. Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

    • Radovan Bast
    • Kenneth Ruud
    • Trygve Helgaker

    Regular Article Open access 28 April 2011 Pages: 685 - 699

41. Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides

    • Heike Fliegl
    • Olli Lehtonen
    • Dage Sundholm

    Regular Article 04 May 2011 Pages: 701 - 713

    

42. Assessment of higher-order spin–orbit effects on electronic g-tensors of d ¹ transition-metal complexes by relativistic two- and four-component methods

    • Peter Hrobárik
    • Michal Repiský
    • Martin Kaupp

    Regular Article 07 May 2011 Pages: 715 - 725