“There is no such animal (אין חיה כזו)”—Lessons of a discovery Istvan Hargittai EDITORIAL 23 April 2011 Pages: 745 - 748
A theoretical investigation on the structures and stabilities of C60X18 and C70X10 (X = H, F, Cl, and Br) Li-Xia GaoLi-Hua GanFu-Sheng Pan Original Research 12 February 2011 Pages: 749 - 755
Theoretical and crystallographic data investigations of noncovalent S···O interactions Lu JunmingLu YunxiangZhu Weiliang Original Research 13 February 2011 Pages: 757 - 763
Rhenium(V) oxocomplexes incorporating 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenolate ligand: X-ray studies, spectroscopic characterization and DFT calculations B. MachuraM. WolffR. Kruszynski Original Research 19 February 2011 Pages: 765 - 774
Computational studies on tetrazole derivatives as potential high energy materials Vikas D. GhuleS. RadhakrishnanPandurang M. Jadhav Original Research 19 February 2011 Pages: 775 - 782
Explorations of the nature of the coupling interactions between vitamin C and methylglyoxal: a DFT study Ping LiYazhou ZhaiHaitao Sun Original Research 19 February 2011 Pages: 783 - 793
Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models Tomasz PuzynAleksandra Mostrag-SzlichtyngAndrew P. Worth Original Research Open access 20 February 2011 Pages: 795 - 804
DFT based insights into reactivity descriptors of encapsulated B24N24 nanocages Nima KarachiAsadollah BoshraSiamak Jadidi Original Research 24 February 2011 Pages: 805 - 809
[C5Li5]Mg n [C5Li5] (n = 2–8): novel sandwich complexes containing –Mg–Mg– chain Jian-Ming WangJin-Chang Guo Original Research 25 February 2011 Pages: 811 - 816
Theoretical study on the atmospheric formation of sulfur trioxide as the primary agent for acid rain Morteza VahedpourMoein GoodarziFariba Nazari Original Research 01 March 2011 Pages: 817 - 822
Analyzing the efficiency of M n –(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials Arindam ChakrabortySantanab GiriPratim Kumar Chattaraj Original Research 01 March 2011 Pages: 823 - 837
A theoretical investigation on structures of tripodal thiourea derivatives and their anion recognition Wandee RakraiNongnit MorakotVithaya Ruangpornvisuti Original Research 04 March 2011 Pages: 839 - 847
Synthesis of 5-acetyl-4,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione and structural characterization of its polymorphs and complexes with 12-group metal iodides Anatoly D. ShutalevElena V. SavinkinaEvgueny A. Buravlev Original Research 09 March 2011 Pages: 849 - 855
Ab initio study on the mechanism of cycloaddition reaction between H2Si=Si: and formaldehyde Xiuhui LuLeyi ShiYongqing Li Original Research 09 March 2011 Pages: 857 - 864
HNO(H2O) n (n = 1–4) clusters: a theoretical study Mohammad SolimannejadNassim NassiriniaSaeid Amani Original Research 09 March 2011 Pages: 865 - 871
Global versus local QSPR models for persistent organic pollutants: balancing between predictivity and economy Tomasz PuzynAgnieszka GajewiczMaciej Haranczyk Original Research Open access 09 March 2011 Pages: 873 - 884
Solvated potential energy surfaces for MePC Cinthia S. SoaresClarissa O. da Silva Original Research 12 March 2011 Pages: 885 - 891
Coupled cluster study of structural properties of RgI and RgI− (Rg = He, Ne, Ar) weakly bound molecules S. PakhiraN. C. BeraA. K. Das Original Research 12 March 2011 Pages: 893 - 900
A theoretical study on the mechanism of a novel one-carbon unit transfer reaction Haiyan ZhuJing ZhangYongning Liu Original Research 17 March 2011 Pages: 901 - 907
Theoretical study of the neutral hydrolysis of methyl formate via a concerted and stepwise water-assisted mechanism using free-energy curves and molecular dynamics simulation S. Tolosa ArroyoA. Hidalgo GarcíaJ. A. Sansón Martín Original Research 18 March 2011 Pages: 909 - 915
The structures and stability of pentacoordinate germylenoid PhCH2(NH2)CH3GeLiF Yuhua QiBing GengZhonghe Chen Original Research 19 March 2011 Pages: 917 - 924
A 2D network silver coordination polymer with the multimodal ligand 2-pyrazyl methyl ketazine Abdurrahman SengulOzgur KurtOrhan Buyukgungor Original Research 23 March 2011 Pages: 925 - 929
Effect of electron donating substituents on supramolecular structure of salts having phenylphosphonic acid and pyrazoles Udai P. SinghSujata KashyapBhupesh Kumar Mishra Original Research 29 March 2011 Pages: 931 - 941
Synthesis, crystal structure, supramolecular assembly, and thermal stability of two new lanthanide coordination polymers based on α-naphthoxyacetate Jun FanJing-Bo TanWei-Guang Zhang Original Research 30 March 2011 Pages: 943 - 949
A new photoproduct of 5-methylcytosine and adenine: a theoretical study Fancui MengHuanjie WangWeiren Xu Original Research 31 March 2011 Pages: 951 - 955
Stephen B. Libby and Karl A. van Bibber (eds.): Edward Teller centennial symposium: modern physics and the scientific legacy of Edward Teller Balazs Hargittai BOOK REVIEW 24 June 2011 Pages: 957 - 960