Ab initio characterization of XH3 (X = N,P). Part II. Electric, magnetic and spectroscopic properties of ammonia and phosphine Cristina Puzzarini Regular Article 29 January 2008 Pages: 1 - 10
Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements Florian A. BischoffSebastian HöfenerWim Klopper Regular Article 08 April 2008 Pages: 11 - 19
Theoretical studies on the properties of uracil and its dimer upon thioketo substitution Weihua WangNana WangRui Song Regular Article 05 April 2008 Pages: 21 - 31
Theoretical study of the reaction of ethynyl radical with acetonitrile Jing-Yu SunYi-Zhen TangRong-Shun Wang Regular Article 17 April 2008 Pages: 33 - 41
A charge iteration-corrected extended-Hückel study of the electronic and spectroscopic properties of conjugated heterocycles Charles M. Castevens IV Regular Article 14 May 2008 Pages: 43 - 52
Effect of molecular size on the parity-non-conserving contributions to the nuclear magnetic resonance shielding constant Ville WeijoPekka ManninenJuha Vaara Regular Article 22 April 2008 Pages: 53 - 57
Origin of threefold methyl torsional potential in methylindoles Rajeev K. SinhaBhanu P. SinghT. Kundu Regular Article 14 May 2008 Pages: 59 - 70
A quantum mechanical study of the stability and structural properties of substituted acylthiourea compounds Mengistu Ghebreysus WolduJan Dillen Regular Article 14 May 2008 Pages: 71 - 82
Lithium–silicon Si n Li (n = 2–10) clusters and their anions: structures, thermochemistry, and electron affinities Ju-Cai YangLihua LinAbraham F. Jalbout Regular Article 14 May 2008 Pages: 83 - 90
Thermal [1,3] sigmatropic rearrangements of bicyclic and tricyclic vinylcyclobutanes: a gray zone between the concerted and stepwise extremes Hai-Rong TaoDe-Cai Fang Regular Article 14 May 2008 Pages: 91 - 101
Kaplan, I. G.: Intermolecular Interactions: Physical Picture, Computational Methods, and Model Potentials Donald G. Truhlar Book Review 16 May 2008 Pages: 103 - 103
Chipot, C., Pohorille, A., Eds. Free Energy Calculations: Theory and Applications in Chemistry and Biology Donald G. Truhlar Book Review 05 June 2008 Pages: 105 - 106
Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li+–CH3–O–(CH2–CH2–O)n–CH3(n = 3–7) conformers Nilesh R. DhumalShridhar P. Gejji Erratum 17 June 2008 Pages: 107 - 107