Congratulations to K. VijayRaghavan, Editorial Board Member of Structural Chemistry Istvan Hargittai Editorial 25 August 2013 Pages: 1395 - 1395
Modified particle swarm optimization method for variable selection in QSAR/QSPR studies Aboozar KhajehHamid ModarressHamed Zeinoddini-Meymand Original Research 30 November 2012 Pages: 1401 - 1409
Theoretical investigation of a high density cage compound 1,3,5,7,9,11-hexanitrotetradecahydro-1H-1,3,4,5,7,7b,9,11,12a,12b1,12b2,13-dodecaaza-4,8,12-(epimethanetriyl)cyclohepta[l]cyclopenta[def] phenanthrene Li XiaohongCui HonglingZhang Xianzhou Original Research 05 December 2012 Pages: 1411 - 1417
Organic hydrogen-bonded assembly of asymmetric phenol amide molecules Lin LiZhuan FeiAn-xin Wu Original Research 05 December 2012 Pages: 1419 - 1428
Comparative theoretical studies on energetic substituted 1,2,4-triazole molecules and their corresponding ionic salts containing 1,2,4-triazole-based cations or anions Yuling ShaoYong PanHeming Xiao Original Research 02 December 2012 Pages: 1429 - 1442
DFT study on hydrogen-bonding adsorption mechanism of rutin onto macroporous adsorption resins functionalized with amino, hydroxyl, and carboxyl groups He-lin YeYong-feng LiuDuo-long Di Original Research Open access 07 December 2012 Pages: 1443 - 1449
Atmospheric ozonolysis study of methyl acrylate and methyl 3-methyl acrylate Yanhui SunHaijie CaoMaoxia He Original Research 12 December 2012 Pages: 1451 - 1460
Synthesis and NMR elucidation of pentacycloundecane-derived hydroxy acid peptides as potential anti-HIV-1 agents Rajshekhar KarpoormathFernando AlbericioHendrik G. Kruger Original Research 13 December 2012 Pages: 1461 - 1471
Si-decorated graphene: a superior media for lithium-ions storage Narges SharifiMahdi ArdjmandMasoud Darvish Ganji Original Paper 18 December 2012 Pages: 1473 - 1483
The B–H–B bridging interaction in B-substituted oxazaborolidine–borane complexes: a theoretical study Krzysztof Z. ŁączkowskiŻaneta CzyżnikowskaAngelika Baranowska-Łączkowska Original Research Open access 18 December 2012 Pages: 1485 - 1492
Ab initio study of ternary radical–molecule complexes between HCN(HNC) and HO(HS) species Mohammad SolimannejadSaber Ghafari Original Research 19 December 2012 Pages: 1493 - 1498
Aromatic interaction profile to understand the molecular basis of raltegravir resistance Tuniki BalarajuAmit KumarAshoke Sharon Original Research 19 December 2012 Pages: 1499 - 1512
Theoretical study on the gas phase reaction mechanism of acetylene with nitrous oxide Fereshte KaramiMorteza Vahedpour Original Research 22 December 2012 Pages: 1513 - 1526
Systematic kinetic study of H2 release from the dimer of lithium amidoborane (LiNH2BH3)2 Kun WangJian-Guo ZhangShao-Wen Zhang Original Paper 22 December 2012 Pages: 1527 - 1536
A theoretical study on the structure and hygroscopicity of ammonium dinitramide F. WangH. LiuX. D. Gong Original Research 03 January 2013 Pages: 1537 - 1543
Coordination number effect of nitrogen atom on the structures and NLO responses: alkaline earth-based alkalides Yin-Feng WangJiangen HuangGuangpei Zhou Original Research 05 January 2013 Pages: 1545 - 1553
Synthesis, Raman, X-ray diffraction, and density functional studies of antimony(III) heterotetracycles displaying intramolecular transannular interactions O → Sb Edmundo Guzmán-PercásteguiJulián Cruz-BorbollaRaúl Rojas-Navarrete Original Research 08 January 2013 Pages: 1555 - 1564
Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone–Wales defect Javad BeheshtianAli Ahmadi PeyghanZargham Bagheri Original Research 08 January 2013 Pages: 1565 - 1570
Influence of oxygen/sulfur-termination on electronic structure and surface electrostatic potential of (6,0) carbon nanotube: a DFT study Mehdi D. Esrafili Original Research 09 January 2013 Pages: 1571 - 1578
Theoretic design of 1,2,3,4-tetrazine-1,3-dioxide-based high-energy density compounds with oxygen balance close to zero Qiong WuYong PanHeming Xiao Original Research 10 January 2013 Pages: 1579 - 1590
Spin-orbit ab initio investigation of the photodissociation of C2H5Br Wen-Zuo LiYu-Wei PeiJian-Bo Cheng Original Research 12 January 2013 Pages: 1591 - 1595
Quantitative analysis of intermolecular forces for hydrogen bond driven self-assembly of resorcinol and bis(pyridine) substituted ethylene cocrystals, before and after [2 + 2] dimerization Mehdi ZamaniHossein A. Dabbagh Original Research 19 January 2013 Pages: 1597 - 1605
Theoretical study of molecular interactions of sulfur ylide with HSX (X = F, Cl, and Br) molecules Abedien ZabaradstiAli KakanejadifardMehdi Esmaeilifar Original Research 19 January 2013 Pages: 1607 - 1614
Density functional theory study of mechanism of forming a spiro-Ge-heterocyclic ring compound from H2Ge=Ge: and ethene Weijie BaoYongqing LiXiuhui Lu Original Research 22 January 2013 Pages: 1615 - 1619
Theoretical study on the kinetics and branching ratios of the gas phase reactions of 1, 1-Dichlorodimethylether (DCDME) with Cl atom Bhupesh Kumar MishraArup Kumar ChakrabarttyRamesh Chandra Deka Original Research 22 January 2013 Pages: 1621 - 1626
A theoretical investigation of the structure of 2-nitropyridine-N-oxide and the dependency of the NO2 torsional motion on the applied wavefunction and basis set Marwan DakkouriVolker Typke Original Research 23 January 2013 Pages: 1627 - 1653
Computational study on the crystal structure, thermodynamic properties, detonation performance and pyrolysis mechanism of a novel high density cage compound 10-(5-nitrimino-1,2,3,4-tetrazol-1-yl)methyl-2,4,6,8,12-pentanitrohexaazaisowurtzitane He LinShun-Guan ZhuHong-Zhen Li Original Research 23 January 2013 Pages: 1655 - 1663
QSAR analysis of poliovirus inhibition by dual combinations of antivirals E. N. MuratovE. V. VarlamovaV. E. Kuz’min Original Research 24 January 2013 Pages: 1665 - 1679
Conventional strain energies of 1,2-dihydroazete, 2,3-dihydroazete, 1,2-dihydrophosphete, and 2,3-dihydrophosphete Shelley A. SmithQianyi ChengDavid H. Magers Original Research 26 January 2013 Pages: 1681 - 1691
Effect of conformational parameters on physical properties of polymers containing pendant phenoxyphthalonitrile substituents Ionela-Daniela CarjaCorneliu HamciucInga A. Ronova Original Research 31 January 2013 Pages: 1693 - 1703
Revealing substituent effects on the concerted interaction of pnicogen, chalcogen, and halogen bonds in substituted s-triazine ring Mohammad SolimannejadAlireza Gholipour Original Research 02 February 2013 Pages: 1705 - 1711
Theoretical studies on tautomerism of 1H-pyrazole-5-thiol Alireza Salimi BeniZahra Jafari Chermahini Original Research 03 February 2013 Pages: 1713 - 1723
Molecular design of trinitromethyl-substituted nitrogen-rich heterocycle derivatives with good oxygen balance as high-energy density compounds Qiong WuWeihua ZhuHeming Xiao Original Research 05 February 2013 Pages: 1725 - 1736
Comparative study on the stabilities and properties of heterodimers containing the intermolecular interactions of CF2Cl2 with the isoelectronic and isostructure species of N2O and CO2 Abdolvahab SeifSattar EbrahimiMoein Goodarzi Original Research 06 February 2013 Pages: 1737 - 1745
Conformational space of tetrakis(2-naphthalenyl)ethene: a naphthologous AIE luminogen Sergey PogodinNaela AssadiIsrael Agranat Original Research 31 August 2013 Pages: 1747 - 1757
Interplay of thermochemistry and Structural Chemistry, the journal (volume 23, 2012, issues 4–6) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 25 May 2013 Pages: 1759 - 1779