First-principles study of the structure, mechanical properties, and phase stability of crystalline zirconia under high pressure Weihua ZhuRongshan WangHeming Xiao Original Research 17 November 2011 Pages: 601 - 611
Molecular structure and character of bonding of mono and divalent metal cations (Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+) with guanosine: AIM and NBO analysis Maryam S. AhmadiMehdi Shakourian-FardAlireza Fattahi Original Research 17 November 2011 Pages: 613 - 626
Electronic properties of the halogen bonds Z3CX···Y− between halide anions and methyl halides Ying ZhangAn-Yong LiLi-Juan Cao Original Research 17 November 2011 Pages: 627 - 636
Hydrogen-bonding interactions in acetonitrile oligomers using density functional theory method Bhagwat KharatVinayak DeshmukhAjay Chaudhari Original Research 19 November 2011 Pages: 637 - 644
New organic–inorganic hybrid structure based on paradodecatungstate clusters and imidazolium cations Sana ChaaliaJean-Claude DaranAmor Haddad Original Research 19 November 2011 Pages: 645 - 652
A theoretical study of CO adsorption on aluminum nitride nanotubes Javad BeheshtianZargham BagheriAli Ahmadi Original Research 24 November 2011 Pages: 653 - 657
A combined crystallographic, spectroscopic, antimicrobial, and computational study of novel dipicolinate copper(II) complex with 2-(2-hydroxyethyl)pyridine Ömer TamerBahtiyar Sarıboğaİbrahim Uçar Original Research 24 November 2011 Pages: 659 - 670
The adsorptions of silver-doped small gold clusters toward carbon monoxide molecule Xiangjun KuangXinqiang WangGaobin Liu Original Research 24 November 2011 Pages: 671 - 679
Theoretical study of spectroscopy, interaction, and dissociation of linear and T-shaped isomers of RgClF (Rg = He, Ne, and Ar) van der Waals complexes Srimanta PakhiraDebasish MandalAbhijit K. Das Original Research 26 November 2011 Pages: 681 - 692
Structure and thermodynamic properties of nitroformic acid, nitroformyl nitrate, and ammonium nitroformate David W. Ball Original Research 02 December 2011 Pages: 693 - 701
Structural analysis of aristolochic acids and aristolactams by correlations between calculated and experimental 13C NMR chemical shifts Alison G. PachecoViviane C. AbreuAntônio F. de C. Alcântara Original Research 02 December 2011 Pages: 703 - 710
The saturated hydrides of C60:F5F6 PK F5F7 isomers Li-Hua GanQing ChangChang-Yuan Tao Original Research 02 December 2011 Pages: 711 - 715
On molecular dynamics of the diamond D5 seeds Beata SzeflerMircea V. Diudea Original Research 06 December 2011 Pages: 717 - 722
Conformational analysis of caprolactam, cycloheptene and caprolactone Ferdinand GroenewaldJan Dillen Original Research 06 December 2011 Pages: 723 - 732
Theoretical study on the mechanism of cycloaddition reaction between dichlorogermylene silylene (Cl2Ge=Si:) and acetaldehyde Xiuhui LuJunfeng HanZhina Wang Original Research 06 December 2011 Pages: 733 - 739
MP2 study on the hydrogen bonding interaction between 5-hydroxy-5-methylhydantoin and DNA bases: A, C, G, T Zai Ming QiuHua Zhen CaiHai Jun Wang Original Research 06 December 2011 Pages: 741 - 748
Computational study on energetic properties of nitro derivatives of furan substituted azoles Vikas D. GhuleDharavath SrinivasSurya P. Tewari Original Research 06 December 2011 Pages: 749 - 754
Theoretical study on the hydrogen bonding of five-membered heteroaromatics with water Damanjit KaurShweta Khanna Original Research 08 December 2011 Pages: 755 - 764
A combined experimental and DFT study on the complexation of Mg2+ with beauvericin E. MakrlíkP. TomanP. Vaňura Original Research 10 December 2011 Pages: 765 - 769
The conformational spaces of dinaphthyl ketones, dinaphthyl thioketones, and dinaphthyl diazomethanes: 1-substituted naphthalenes versus 2-substituted naphthalenes Naela AssadiSergey PogodinIsrael Agranat Original Research 13 December 2011 Pages: 771 - 790
Structural evidence for the arc-shaped topology of hetero[5]polynorbornanes Pavle TrošeljAnamarija BrišDavor Margetić Original Research 14 December 2011 Pages: 791 - 799
Electron-density studies on hydrogen bonding in chromone derivatives. Part II: comparative study Magdalena MałeckaLilianna ChęcińskaCarsten Paulmann Original Research 17 December 2011 Pages: 801 - 807
Ab initio study of mechanism of forming bis-heterocyclic compound with Si and Ge between dimethylsilylene germylidene (Me2Si=Ge:) and ethene Xiuhui LuZhenxia LianZhina Wang Original Research 21 December 2011 Pages: 809 - 813
Tacticity of poly(butyl-α-cyanoacrylate) chains in nanoparticles: NMR spectroscopy and DFT calculations Nadezhda MarkovaGalya IvanovaMargarita Simeonova Original Research 22 December 2011 Pages: 815 - 824
The quantum chemical calculation of NMR two-bond spin–spin coupling constants in the N−···H–OH → N–H···OH− switching Hossein RoohiBehnaz Moghadam Original Research 22 December 2011 Pages: 825 - 830
Hydrolysis mechanism of anticancer Pd(II) complexes with coumarin derivatives: a theoretical investigation Marta E. AlbertoCarlo CosentinoNino Russo Original Research 25 December 2011 Pages: 831 - 839
A discussion on the electronic structure of arachno-borane B4H10 Rongbao LiaoLanlan ChaiRongjian Sa Original Research 25 December 2011 Pages: 841 - 845
A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride Mohammad SolimannejadMasumeh GharabaghiGoar Sánchez-Sanz Original Research 25 December 2011 Pages: 847 - 856
Influence of the water molecules (n = 1–6) on the interaction between Li+, Na+, K+ cations and indole molecule as tryptophan amino acid residue Mehdi Shakourian-FardMohammadreza NasiriMajid Vafaeezadeh Original Research 28 December 2011 Pages: 857 - 865
Theoretical study on germylenoid H2GeFBeF Wen-Zuo LiQuan-Zhen CaoJian-Bo Cheng Original Research 29 December 2011 Pages: 867 - 871
A theoretical reappraisal of the cyclol hypothesis Ibon AlkortaGoar Sánchez-SanzJosé Elguero Original Research 24 January 2012 Pages: 873 - 877
Comprehensive study of the structure of aluminum trihalides from electron diffraction and computation Zoltán VargaMária KolonitsMagdolna Hargittai Original Research 18 January 2012 Pages: 879 - 893
The influence of steric hindrance on conformation properties and molecular structure of 2,4,6-trinitrobenzenesulfonic acid: gas electron diffraction and quantum chemical calculations Nina I. GirichevaGeorgiy V. GirichevVyacheslav M. Petrov Original Research 07 January 2012 Pages: 895 - 903
Factors affecting relative stabilities and proton affinities of oxazolidinone and its N,C5-formyl derivatives Damanjit KaurRitika Sharma Original Research 11 January 2012 Pages: 905 - 919
Adsorption of 2,4,6-trinitrotoluene on Al(111) ultrathin film: periodic DFT calculations Su-Qin ZhouXue-Hai JuJian-Hua Yi Original Research 11 January 2012 Pages: 921 - 930
Aromaticity of pentafulvene’s complexes with alkaline metal atoms Wojciech P. OziminskiTadeusz M. KrygowskiSiamak Noorizadeh Original Research 14 January 2012 Pages: 931 - 938