Volume 129, Issue 3-5

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June 2011

Pyykkö Festschrift Issue

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42 articles in this issue

Editorial

Editorial 10 May 2011 Pages: 271 - 289
Computational characterization of organic photovoltaic devices
Yuan Shang
Qikai Li
Zhigang Shuai
Feature Article 30 March 2011 Pages: 291 - 301
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
Nuclear magnetic resonance parameters in water dimer
Teemu S. Pennanen
Perttu Lantto
Juha Vaara
Regular Article 15 August 2010 Pages: 313 - 324
NMR shielding constants in hydrogen molecule isotopomers
Michał Jaszuński
Grzegorz Łach
Krzysztof Strasburger
Regular Article 11 August 2010 Pages: 325 - 330
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
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
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
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
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
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
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
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
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
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
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
Electric multipole moments, polarizability, and hyperpolarizability of xenon dihydride (HXeH)
George Maroulis
Regular Article 28 December 2010 Pages: 437 - 445
Theoretical study of the bent U(η⁸-C₈H₈)₂(CN)⁻ complex
Carine Clavaguéra
Jean-Pierre Dognon
Regular Article 06 January 2011 Pages: 447 - 452
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
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
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
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
Cyclic dimers of tetrafluorobutatriene
Christian Ehm
Dieter Lentz
Regular Article 21 January 2011 Pages: 507 - 515
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
Quantitative vibronic coupling calculations: the formyloxyl radical
Kerstin Klein
Etienne Garand
John F. Stanton
Regular Article 05 February 2011 Pages: 527 - 543
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
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
Relativistic effects in low-lying electronic states of iron
Lukáš Demovič
Vladimir Kellö
Miroslav Urban
Regular Article 13 February 2011 Pages: 561 - 566
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
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
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
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
Divalent Pb(0) compounds
Nozomi Takagi
Gernot Frenking
Regular Article 26 February 2011 Pages: 615 - 623
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
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
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
How accurate are electronic structure methods for actinoid chemistry?
Boris B. Averkiev
Manjeera Mantina
Laura Gagliardi
Regular Article 08 March 2011 Pages: 657 - 666
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
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
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
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
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

Volume 129, Issue 3-5

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