The resonance of cation and anion radicals with multiple conjugated bonds Renato Pereira OrenhaRicardo VessecchiSérgio E. Galembeck Original Research 28 August 2014 Pages: 365 - 373
First-principles insights on tuning band structure and transport property of GaN nanotube R. Chandiramouli Original Research 28 August 2014 Pages: 375 - 382
Theoretical study on the mechanism and kinetics of atmospheric reactions C n H2n+2 + NH2 (n = 1–3) Younes ValadbeigiHossein Farrokhpour Original Research 28 August 2014 Pages: 383 - 391
Geometrical structures and energetics of gold clusters from Au13 to Au300 Xia WuYan Jie Dong Original Research 28 August 2014 Pages: 393 - 400
Theoretical studies on two novel series of energetic cyclic nitramines Xinghui JinBingcheng HuZuliang Liu Original Research 28 August 2014 Pages: 401 - 409
The effect of intramolecular hydrogen bond on the N-glycosidic bond strength in 3-methyl-2′-deoxyadenosine: a quantum chemical study H. S. DelaramiA. EbrahimiS. M. Habibi Khorassani Original Research 28 August 2014 Pages: 411 - 419
Effect of COOH group on the performance of rhenium (I) tricarbonyl complexes with tetrathiafulvalene-fused phenanthroline ligands as dyes in DSSC: DFT/TD-DFT theoretical investigations Jia WeiTing-Ting ZhangHai-Shun Wu Original Research 29 August 2014 Pages: 421 - 430
Mechanism and kinetics of low-temperature oxidation of a biodiesel surrogate−methyl acetate radicals with molecular oxygen Tam V.-T. MaiXuan T. LeLam K. Huynh Original Research 29 August 2014 Pages: 431 - 444
Conformational properties of 1-tert-butyl-1-silacyclohexane, C5H10SiH(t-Bu): gas-phase electron diffraction, temperature-dependent Raman spectroscopy, and quantum chemical calculations Alexander V. BelyakovYurii SigolaevIngvar Arnason Original Research 11 September 2014 Pages: 445 - 453
Improved method for prediction of density of energetic compounds using their molecular structure Mohammad Hossein KeshavarzHossein SouryAhmad Dashtizadeh Original Research 11 September 2014 Pages: 455 - 466
Computational design of novel flavonoid analogues as potential AChE inhibitors: analysis using group-based QSAR, molecular docking and molecular dynamics simulations Chakshu VatsJaspreet Kaur DhanjalAbhinav Grover Original Research 11 September 2014 Pages: 467 - 476
Dispersion-corrected DFT study on the structure and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one under compression Qiong WuWeihua ZhuHeming Xiao Original Research 18 September 2014 Pages: 477 - 484
Adsorption and dissociation of hydrogen peroxide on the defected carbon nanotubes Mohammad Hassan OmidiHamed SoleymanabadiZargham Bagheri Original Research 18 September 2014 Pages: 485 - 490
Electronic structures, intramolecular hydrogen bond interaction, and aromaticity of substituted 4-amino-3-penten-2-one in ground and electronic excited state Mahnaz ShahabiHeidar RaissiFariba Mollania Original Research 18 September 2014 Pages: 491 - 506
Functionalization of carbon ad-dimer defective single-walled carbon nanotubes through 1,3-dipolar cycloaddition: a DFT study Reza GhafouriFatemeh Ektefa Original Research 24 September 2014 Pages: 507 - 515
A study of the effects of solvent on structural and conformational properties of ranitidine tautomer forms by DFT method Avat Arman TaherpourAyoub MozafaiSepehr Taban Original Research 24 September 2014 Pages: 517 - 529
Molecular dynamic investigations of hydrogen storage efficiency of graphene sheets with the bubble structure Hao JiangXin-Lu ChengJun Wang Original Research 24 September 2014 Pages: 531 - 537
Simple and water-assisted tautomerism in succinimide Younes ValadbeigiHossein Farrokhpour Original Research 25 September 2014 Pages: 539 - 545
Correlations between hardness, electrostatic interactions, and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene, and ethoxyethene Neda HasanzadehDavood Nori-SharghNargess Rezaei Javid Original Research 28 September 2014 Pages: 547 - 554
Unusual reverse face-to-face stacking in propylene linked pyrazole system: perspective of organic materials Sunil Kumar RaiPriyanka SrivastavaAshish Kumar Tewari Original Research 02 October 2014 Pages: 555 - 563
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and Lewis acids Darío J. R. DuarteMargarida S. MirandaJoaquim C. G. Esteves da Silva Original Research 05 October 2014 Pages: 565 - 571
Tin content effect on the structural and energetic properties of lead telluride clusters Yonas MulugetaHagos Woldeghebriel Original Research 08 October 2014 Pages: 573 - 585
Theoretical studies on the proton-transfer reactions in propylene and pentadiene derivatives Hang SunHaoran Li Original Research 10 October 2014 Pages: 587 - 597
Theoretical study on reaction mechanism of an N-heterocyclic carbene boryl azide with electron-deficient alkynes and nitriles Xing-hui ZhangKe-tai WangTeng Niu Original Research 10 October 2014 Pages: 599 - 606
Molecular docking and quantum mechanical studies on biflavonoid structures as BACE-1 inhibitors Nima Razzaghi-AslSaghi SepehriSara Shahabipour Original Research 10 October 2014 Pages: 607 - 621
Interplay of thermochemistry and structural chemistry, the journal (volume 25, 2014, issues 1–2) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 20 February 2015 Pages: 623 - 635
Frank Allen (1944–2014), member of the Editorial Board of Structural Chemistry Istvan Hargittai Editorial 11 February 2015 Pages: 637 - 637