Hydrogen adsorption on C3H3–TM (TM = Sc, Ti) organometallic compounds Nitin WadnerkarVijayanand KalamseAjay Chaudhari Original Research 03 July 2012 Pages: 369 - 374
Density function theory study on energetic nitro-triaziridine derivatives Weijie ChiButong LiHaishun Wu Original Research 03 July 2012 Pages: 375 - 381
Theoretical study on the gas phase reaction of dimethyl sulfoxide with atomic chlorine in the presence of water Wen-xue MaoZheng-wen LongShui-jie Qin Original Research 04 July 2012 Pages: 383 - 392
Theoretical studies of 1,2,4,5-tetrazine-based energetic nitrogen-rich compounds Xiaohong LiRui-Zhou ZhangXian-Zhou Zhang Original Research 06 July 2012 Pages: 393 - 400
The role of Fe–X···X–Fe contacts in the crystal structures of [(2-iodopyridinium)2FeX4]X (X = Cl, Br) Firas F. AwwadiDeeb TaherHeinrich Lang Original Research 06 July 2012 Pages: 401 - 408
Effect of axial strain on structural and electronic properties of zig-zag type of boron nitride nanotube (BNNT): a quantum chemical study Hossein RoohiSetoodeh Bagheri Original Research 06 July 2012 Pages: 409 - 420
Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives Fernando BlancoDavid G. LloydJosé Elguero Original Research 10 July 2012 Pages: 421 - 432
3D-QSAR, CoMFA, and CoMSIA of new phenyloxazolidinones derivatives as potent HIV-1 protease inhibitors Hamid AbediHomeira EbrahimzadehJahan B. Ghasemi Original Research 11 July 2012 Pages: 433 - 444
Aromatic character of fluorinated pyridines Ahmet TokatlıSalih Akyürekli Original Research 18 July 2012 Pages: 445 - 454
Substituent effects on the compounds CX1X2•− (X1, X2 = H, F, Cl, Br, I) from theoretical investigation Junxi LiangYanbin WangYajun Wei Original Research 20 July 2012 Pages: 455 - 461
Structures, electronic properties, and nonlinear optical properties of Ce/Dy-encapsulated C20-glycine: a density-functional theory investigation Liang XuHuayu TangShuqing Tao Original Research 21 July 2012 Pages: 463 - 470
Comparative theoretical studies of substituted bridged bipyridines and their N-oxides Hui LiuXue-Dong Gong Original Research 21 July 2012 Pages: 471 - 480
Investigation of keto–enol tautomerism in tetraketonate ligands Hamid GolchoubianEhsan RezaeeDavood Farmanzadeh Original Research 24 July 2012 Pages: 481 - 489
Ab initio study of water clustering in the presence of a methyl radical Mohammad SolimannejadMasumeh GharabaghiIbon Alkorta Original Research 25 July 2012 Pages: 491 - 497
Electronic, optical, and charge transfer properties of donor–bridge–acceptor hydrazone sensitizers Abdullah G. Al-SehemiMohrah Abdullah M. Al-MelfiAhmad Irfan Original Research 28 July 2012 Pages: 499 - 506
Theoretical study on interactions between thiophene/dibenzothiophene/cyclohexane/toluene and 1-methyl-3-octylimidazolium tetrafluoroborate Renqing LüJin LinZhanqing Qu Original Research 31 July 2012 Pages: 507 - 515
A computational investigation on the potential energy surface of thiosulfeno with O(3P) reaction R. BagherzadehEsmail VessallyMoein Goodarzi Original Research 31 July 2012 Pages: 517 - 522
Theoretical study of 1,3-dipolar cycloaddition reactions between 7–10-membered simple cycloalkynes and triazoles R–N3 (R = H, CH3, Ph) Avat Arman TaherpourElahe RajaeianMaryam Malekdar Original Research 31 July 2012 Pages: 523 - 534
Fine-tuning of packing architecture: symmetrically bridge-disubstituted tetramethoxycalix[4]arenes Conrad FischerPetra BombiczEdwin Weber Original Research 04 August 2012 Pages: 535 - 541
HOMA parameters for the boron–boron bond: How the introduction of a BB bond influences the aromaticity of selected hydrocarbons Krzysztof K. ZborowskiIbon AlkortaLeonard M. Proniewicz Original Research 08 August 2012 Pages: 543 - 548
Dispersion corrected double high-hybrid and gradient-corrected density functional theory study of light cation–dihydrogen (M+–H2, where M = Li, Na, B and Al) van der Waals complexes Srimanta PakhiraChandan SahuAbhijit K. Das Original Research 10 August 2012 Pages: 549 - 558
A DFT study of hydrogen bond interactions between oxidative 2′-deoxyadenosine nucleotides and RNA nucleotides Jie ShenHaijun WangYongmei Xia Original Research 14 August 2012 Pages: 559 - 571
A DFT study on carbon-doping at different sites of (8, 0) boron nitride nanotube Mehdi D. EsrafiliHadi Behzadi Original Research 18 August 2012 Pages: 573 - 581
Structural properties and the effect of platinum drugs with DNA base pairs P. DeepaP. KolandaivelK. Senthilkumar Original Research 19 August 2012 Pages: 583 - 595
Hydrogen bonding topology influences gelating properties of malonamides Krešimir MolčanovTomislav PortadaBiserka Kojić-Prodić Original Research 26 August 2012 Pages: 597 - 609
Computational study on the reaction mechanism of atmospheric oxidation of ethanol with ozone Kolsoom ShayanMorteza Vahedpour Original Research 28 August 2012 Pages: 611 - 621
Intramolecular hydrogen bonding in chemoselective synthesized 2-substituted pyrrole stable phosphorus ylide: GIAO, AIM, and NBO approaches Mehdi ShahrakiSayyed Mostafa Habibi-KhorassaniYounes Ghalandarzehi Original Research 02 September 2012 Pages: 623 - 635
Analyzing coordination preferences of Mg2+ complexes: insights from computational and database study Y. Indra NeelaA. Subha MahadeviG. Narahari Sastry Original Research 02 September 2012 Pages: 637 - 650
A computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with HCN and HNC Mohammad SolimannejadNassim NassiriniaSaeid Amani Original Research 06 September 2012 Pages: 651 - 659
A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives Vera L. S. FreitasJosé R. B. GomesMaria D. M. C. Ribeiro da Silva Original Research 08 September 2012 Pages: 661 - 670
Hydrogen bonding network in a chiral alcohol: (1R,2S,5R)-(−)-menthol. Conformational preference studied by IR–Raman–VCD spectroscopies and quantum chemical calculations Juan Ramón Avilés MorenoFrancisco Partal UreñaJuan Jesús López González Original Research 09 September 2012 Pages: 671 - 680
A computational investigation of the electronic properties of Octahedral Al n N n and Al n P n cages (n = 12, 16, 28, 36, and 48) Marzieh SaeediMaryam AnafchehNasser L. Hadipour Original Research 09 September 2012 Pages: 681 - 689
Ca2+- and Mg2+-doped covalent organic frameworks exhibiting high hydrogen and acetylene storage Jing-Hua GuoHong ZhangXin-Lu Cheng Original Research 12 September 2012 Pages: 691 - 703
Anion-directed organized assemblies of protonated pyrazole-based ionic salts Chun-yang ZhengDun-jia WangJing Zheng Original Paper 12 September 2012 Pages: 705 - 711
Synthesis, molecular structure, and spectral analyses of ethyl-4-[(2,4-dinitrophenyl)-hydrazonomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate R. N. SinghAmit KumarRajiv Manohar Original Research 12 September 2012 Pages: 713 - 724
Substituent effects and aromaticity of six-membered heterocycles Irina V. OmelchenkoOleg V. ShishkinJerzy Leszczynski Original Research 15 September 2012 Pages: 725 - 733