Valence isomerization of 2-phospha-4-silabicyclo[1.1.0]butane: a high-level ab initio study J. Chris SlootwegAndreas W. EhlersKoop Lammertsma Original Paper Open access 27 April 2006 Pages: 531 - 536
Boron nitride cages from B12N12 to B36N36: square–hexagon alternants vs boron nitride tubes Hai-Shun WuXiao-Ying CuiHaijun Jiao Original Paper 29 April 2006 Pages: 537 - 542
Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride Mario J. F. CalveteDanilo DiniWei Ji Original Paper 08 November 2005 Pages: 543 - 550
Structure and stability of neutral polyoxometalate cages: (Mo2O6) m (m=1–13) Fu-Qiang ZhangHai-Shun WuHaijun Jiao Original Paper 11 May 2006 Pages: 551 - 558
Theoretical study of\(AIH^{{2 + }}_{n} \,{\left( {n = 1 - 7} \right)}\) dications Golam RasulG. K. Surya PrakashGeorge A. Olah Original Paper 08 March 2006 Pages: 559 - 562
Structure and bonding of methyl alkali metal molecules F. Matthias BickelhauptMiquel SolàCélia Fonseca Guerra Original Paper 13 January 2006 Pages: 563 - 568
Theoretical study of hydrogenation of the doubly aromatic B 7 − cluster Anastassia N. AlexandrovaEldon KoyleAlexander I. Boldyrev Original Paper 29 October 2005 Pages: 569 - 576
Computational approaches for modeling human intestinal absorption and permeability Govindan SubramanianDouglas B. Kitchen Original Paper Open access 01 April 2006 Pages: 577 - 589
Umpolung catalysts: comparative assessments on reactivities Bernd GoldfussMaria Schumacher Original Paper 29 October 2005 Pages: 591 - 595
Periodic trends and easy estimation of relative stabilities in 11-vertex nido-p-block-heteroboranes and -borates Farooq A. KianiMatthias Hofmann Original Paper Open access 29 October 2005 Pages: 597 - 609
A QCAR-approach to materials modeling Simone SiegBernhard StutzWilhelm F. Maier Original Paper 25 April 2006 Pages: 611 - 619
The ethylene/metal(0) and ethylene/metal(I) redox system: model ab initio calculations Alexander AlexElke HänseleTimothy Clark Original Paper 09 December 2005 Pages: 621 - 629
The first intermediates in the bromination of bicyclo[3.3.1]nonylidenebicyclo[3.3.1]nonane, combination of experiments and theoretical results Cinzia ChiappeChristian Silvio PomelliCarsten Wattenbach Original Paper 10 November 2005 Pages: 631 - 639
Numerical simulation and graphical analysis of in vitro benign tumor growth: application of single-particle state bosonic matter equation with length scaling Pradip K. BiswasJiansen NiuValentin Gogonea Original Paper 23 March 2006 Pages: 641 - 648
The design of organic catalysis for epoxidation by hydrogen peroxide Roger W. AlderAnthony P. Davis Original Paper Open access 23 December 2005 Pages: 649 - 652
Rearrangements in icosahedral boranes and carboranes revisited Christopher A. BrownMichael L. McKee Original Paper Open access 30 June 2006 Pages: 653 - 664
Probing the nature of hydrogen bonds in DNA base pairs Yirong Mo Original Paper 06 May 2006 Pages: 665 - 672
Ion pair aggregates and reactions; experiment and theory Andrew Streitwieser Original Paper 09 December 2005 Pages: 673 - 680
An experimental and theoretical study of the enantioselective deprotonation of cyclohexene oxide with isopinocampheyl-based chiral lithium amides Ying XiaoDawoon JungSanjay V. Malhotra Original Paper Open access 17 May 2006 Pages: 681 - 686
Does the donor–acceptor concept work for designing synthetic metals? Ulrike SalznerOzan KaraltıSerdar Durdaği Original Paper 13 January 2006 Pages: 687 - 701
Bioactive principles in the bark of Pilidiostigma tropicum William N. SetzerGlenn F. RozmusAnthony K. Irvine Original Paper 07 April 2006 Pages: 703 - 711
Bond torsion affects the product distribution in the photoreaction of retinal model chromophores Oliver WeingartIgor SchapiroVolker Buss Original Paper 10 November 2005 Pages: 713 - 721
Theoretical 49Ti NMR chemical shifts Rainer KochTorsten Bruhn Original Paper 29 March 2006 Pages: 723 - 729
Chemical carcinogens in non-enzymatic cytosine deamination: 3-isocyanatoacrylonitrile Rainer GlaserHong WuFrancisca von Saint Paul Original Paper Open access 13 January 2006 Pages: 731 - 737
The formation of endo-complexes between calixarenes and amines—a reinvestigation Ralph PuchtaTimothy ClarkWalter Bauer Original Paper 01 April 2006 Pages: 739 - 747