Quasicrystal discovery—from NBS/NIST to Stockholm Balazs HargittaiIstvan Hargittai EDITORIAL 07 February 2012 Pages: 301 - 306
Complex hydrogen bonding patterns in bis(2-aminopyrimidinium) selenate monohydrate. Interrelation among graph-set descriptors Marek Daszkiewicz Original Research Open access 07 September 2011 Pages: 307 - 313
On the protonated state of amidinium-like diaromatic derivatives: X-ray and UV studies Padraic S. NagleAmila KahvedžićIsabel Rozas Original Research 07 September 2011 Pages: 315 - 323
X-ray analysis at 150 K, synthesis and theoretical calculations of 1-naphthaleneacrylic acid Aleksandra TylElżbieta ChełmeckaRoman Wrzalik Original Research 14 September 2011 Pages: 325 - 332
Thermal properties of potassium bis(oxalato)diaquochromates(III) in solid state. Trans–cis isomerization of the [Cr(C2O4)2(OH2)2]− complex ion in aqueous solutions Dagmara JacewiczDariusz WyrzykowskiLech Chmurzyński Original Research 14 September 2011 Pages: 333 - 340
Docking, molecular dynamics simulation studies, and structure-based QSAR model on cytochrome P450 2A6 inhibitors Sajjad GharaghaniTaghi KhayamianFatemeh Keshavarz Original Research 14 September 2011 Pages: 341 - 350
Four-membered ring cyclic ketene –O,O–, –O,S–, –O,N–, –S,S–, –S,N–, and –N,N–acetals and their corresponding cations: a computational study Debbie J. BeardSumer A. BarakatSvein Saebo Original Research 07 September 2011 Pages: 351 - 357
Excited state substituent constants: to Hammett or not? Nina Sadlej-SosnowskaMichał Kijak Original Research Open access 24 September 2011 Pages: 359 - 365
Simultaneous interactions of pyridine with substituted benzene ring and H–F in X-ben⊥pyr···H–F complexes: a cooperative study Ali Reza GholipourHassan SaydiRazieh Sadat Neyband Original Research 24 September 2011 Pages: 367 - 373
Aromaticity in heterocycles: new HOMA index parametrization Clarissa P. FrizzoMarcos A. P. Martins Original Research 29 September 2011 Pages: 375 - 380
Computational study on the reaction mechanism of the gas-phase atom-negative ion of S + NO2 −: comparative study of mechanism with S + O3 reaction as isoelectronic and isostructure systems Moein GoodarziMorteza VahedpourMohammad Solimannejad Original Research 29 September 2011 Pages: 381 - 392
Natural triterpenoids as renewable nanos Braja Gopal BagChhabi GaraiMichel Laguerre Original Research 01 October 2011 Pages: 393 - 398
Diffusion coefficient prediction of acids in water at infinite dilution by QSPR method Aboozar KhajehMohammad Reza Rasaei Original Research 01 October 2011 Pages: 399 - 406
Paradigms and paradoxes: what are the 54 electron affinities of O2? Edward S. ChenEdward C. M. ChenSunil Pai Original Research 01 October 2011 Pages: 407 - 410
The single-electron hydrogen, lithium, and halogen bonds with HBe, H2B, and H3C radicals as the electron donor: an ab initio study Qingzhong LiRan LiJianbo Cheng Original Research 04 October 2011 Pages: 411 - 416
Benzenedicarboxylate-modulated zinc(II)-3,5-bis(3-pyridyl)-1H-1,2,4-triazole frameworks: syntheses, structures and luminescent properties Bing LiSanping ChenShengli Gao Original Research 04 October 2011 Pages: 417 - 423
Axial chirality of N,N′-disubstituted 3,4-ethylenedioxythiophene-2,5-dicarboxamides Ivana StolićKrešimir MolčanovMiroslav Bajić Original Research 05 October 2011 Pages: 425 - 432
FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers Şenay YurdakulSibel Tanrıbuyurdu Original Research 08 October 2011 Pages: 433 - 440
Crystal structures and photoreactivity of trans- and cis-valerophenone diperoxides Hiroki TakahashiYoshikatsu Ito Original Research 09 October 2011 Pages: 441 - 449
The structure and thermal behaviour of sodium and potassium multinuclear compounds with hexamethylenetetramine Ewelina CzubackaRafal KruszynskiTomasz Sieranski Original Research Open access 11 October 2011 Pages: 451 - 459
Half-sandwich ruthenium(II) complexes with N- and N,(N,O)-donor ligands: molecular, electronic structures, and computational study J. G. Małecki Original Research Open access 12 October 2011 Pages: 461 - 472
Theoretical study of hydrogen and dihydrogen bond interaction of B6H10 with the HF molecule Abedien ZabardastiMasomeh Arabpour Original Research 19 October 2011 Pages: 473 - 477
Theoretical studies on the structures, densities, detonation properties and pyrolysis mechanism of energetic compounds containing pyridine ring Hui LiuHongchen DuXuedong Gong Original Research 20 October 2011 Pages: 479 - 486
A DFT study on the structure–property relationship of amino-, nitro- and nitrosotetrazoles, and their N-oxides: new high energy density molecules P. RaviSurya P. Tewari Original Research 20 October 2011 Pages: 487 - 498
Mechanistic and kinetic study on the ozonolysis of ethyl vinyl ether and propyl vinyl ether Dandan HanHaijie CaoMaoxia He Original Research 20 October 2011 Pages: 499 - 514
Computational DFT studies on a series of toluene derivatives as potential high energy density compounds Xiao-Hong LiZhu-Mu FuXian-Zhou Zhang Original Research 21 October 2011 Pages: 515 - 524
Interpreting the electronic structure of the hydrogen-bridge bond in B2H6 through a hypothetical reaction Rongbao Liao Original Research 21 October 2011 Pages: 525 - 527
SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance Andrey A. ToropovAlla P. ToropovaGiuseppina Gini Original Research 22 October 2011 Pages: 529 - 544
Density functional theory study on (F2AlN3) n (n = 1–4) clusters Qi-Ying XiaDeng-Xue MaWen-Wei Zhao Original Research 29 October 2011 Pages: 545 - 550
Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor Majid Monajjemi Original Research 01 November 2011 Pages: 551 - 580
Environment-induced stabilization of hydrogen-bonded dimers in crystal of lysine (5-methyl-1H-[1,2,4]triazol-3ylsulfanyl)-acetate Roman I. ZubatyukSvetlava V. ShishkinaOleg V. Shishkin Original Research 30 October 2011 Pages: 581 - 586
Morpholine adducts of Co, Ni, and Mn benzoylacetonates: isostructurality and C–H···O hydrogen bonding Ivica CvrtilaVladimir StilinovićBranko Kaitner Original Research 12 November 2011 Pages: 587 - 594
Calculation of the HOMA model parameters for the carbon–boron bond Krzysztof K. ZborowskiIbon AlkortaLeonard M. Proniewicz Original Research 17 November 2011 Pages: 595 - 600