DFT study on Thiotepa and Tepa interactions with their DNA receptor Hedieh TorabifardAlireza Fattahi Original Research 06 May 2012 Pages: 1 - 11
Theoretical study on the reaction mechanism of NO and CO catalyzed by Rh atom Qian-Qian XuHua-Qing YangChang-Wei Hu Original Research 09 May 2012 Pages: 13 - 23
Influence of insertion of a noble gas atom on halogen bonding in H2O···XCCNgF and H3N···XCCNgF (X = Cl and Br; Ng = Ar, Kr, and Xe) complexes Qing-Zhong LiWen-Ming LiuBao-An Gong Original Research 10 May 2012 Pages: 25 - 31
Theoretical study on the reaction mechanisms between propadienylidene and R–H (R=F, OH, NH2, CH3): an alternative approach to the formation of alkyne Xiaojun TanZhen LiYungang Chen Original Research 10 May 2012 Pages: 33 - 38
A DFT investigation on hydrogen- and halogen-bonding interactions in dichloroacetic acid: application of NMR-GIAO and Bader theories Mehdi D. Esrafili Original Research 11 May 2012 Pages: 39 - 47
The non-covalent bindings of CF2Cl2 with NO and SO2 Wen-Yan JiXiao-Li XiaKai-Sheng Diao Original Research 11 May 2012 Pages: 49 - 54
The effect of methylation on the hydrogen-bonding and stacking interaction of nucleic acid bases Qixia SongZaiming QiuYing Zhang Original Research 11 May 2012 Pages: 55 - 65
First principles study and database analyses of structural preferences for sodium ion (Na+) solvation and coordination Y. Indra NeelaA. Subha MahadeviG. Narahari Sastry Original Research 12 May 2012 Pages: 67 - 79
Solvent-free synthesis and crystal structures of s-cis and s-trans N,N′-bis(2-hydroxycyclohexyl)ethane-1,2-diamine Mohammad HakimiBoris-Marko KukovecEsther Schuh Original Research 12 May 2012 Pages: 81 - 88
Synthesis, spectroscopic characterization, X-ray structure, and DFT calculations of [Cu(tppz)(SCN)2] B. MachuraA. ŚwitlickaR. Kruszynski Original Research Open access 15 May 2012 Pages: 89 - 96
Structure-based evaluation of the regioselectivity in bifurcated hydrogen bonds Lin LiZhuan FeiAn-xin Wu Original Research 15 May 2012 Pages: 97 - 104
Inclusion of Cl− or Br− anions within host framework formed by second-sphere interactions Fang GuoHong-yu GuanWen-sheng Guo Original Research 16 May 2012 Pages: 105 - 111
Charge-transfer complexes of meso-substituted porphines Judy Fe F. Jose-LarongYukihiro TakahashiTamotsu Inabe Original Research 19 May 2012 Pages: 113 - 122
Electronic structures, intramolecular interactions, and aromaticity of substituted 1-(2-iminoethylidene) silan amine: a density functional study Heidar RaissiMehdi YoosefianSamaneh Khoshkhou Original Research 19 May 2012 Pages: 123 - 137
Computational studies on 3,5,7,10,12,14,15,16-octanitro-3,5,7,10,12,14,15,16-octaaza-pentacyclo[7.5.1.12,8.04,13.06,11]hexadecane as potential high-energy-density compound Guozheng ZhaoMing Lu Original Research 19 May 2012 Pages: 139 - 145
Conformational aspects of glutathione tripeptide: electron density topological & natural bond orbital analyses Zahra Aliakbar TehraniAlireza Fattahi Original Research 20 May 2012 Pages: 147 - 158
Ab initio study of mechanism of forming a spiro-ge-heterocyclic ring compound Xiuhui LuHua Ji Original Research 24 May 2012 Pages: 159 - 164
Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes Javad BeheshtianAli Ahmadi PeyghanZargham Bagheri Original Research 26 May 2012 Pages: 165 - 170
Molecular structure of carphedon as studied by gas electron diffraction and quantum chemical calculations Denis N. KsenafontovNatalia F. MoiseevaHeinz Oberhammer Original Research 27 May 2012 Pages: 171 - 179
Reversible crystal-to-crystal phase transition of a 4,4′-bipyridine-linked dinuclear copper(II) complex Rüdiger W. SeidelRichard GoddardIris M. Oppel Original Research 30 May 2012 Pages: 181 - 189
Theoretical studies on the rotamers and dynamic behaviors of ethyl-5-acetyl-4-(3′,4′-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate Masumeh Abdoli-SenejaniAvat Arman TaherpourMehrdad Khosravani Original Research 30 May 2012 Pages: 191 - 200
Microwave, Raman and infrared spectra, r0 structural parameters, conformational stability, and ab initio calculations of cyclobutylisocyanate Sarah Xiaohua ZhouGamil A. GuirgisJames R. Durig Original Research 04 June 2012 Pages: 201 - 214
Theoretical and experimental study of lone pair interactions in THF/chloranilic acid system Murad A. AlDamenMohammad S. Mubarak Original Research 06 June 2012 Pages: 215 - 222
Non-fused polyaromatic hydrocarbons: interactions of aromatic and antiaromatic rings through a CC bond Daniel B. LawsonSteve Spaulding Original Research 08 June 2012 Pages: 223 - 232
Molecular structure and relative stability of trans and cis isomers of formanilide: gas-phase electron diffraction and quantum chemical studies Ilya I. MarochkinOlga V. Dorofeeva Original Research 09 June 2012 Pages: 233 - 242
A computational investigation of the effect of the double bond on the conformations of seven membered rings Ferdinand GroenewaldMilcent MateuraJan Dillen Original Research 09 June 2012 Pages: 243 - 250
Theoretical study on the interaction of glutathione with group IA (Li+, Na+, K+), IIA (Be2+, Mg2+, Ca2+), and IIIA (Al3+) metal cations Jianhua LiuXiaoli XiaZhongya Li Original Research 12 June 2012 Pages: 251 - 261
Computational identification of a global carbon–sulfur triply bonded isomer SCBO Chen GuoZhong-hua CuiYi-hong Ding Original Research 15 June 2012 Pages: 263 - 270
Theoretical study of molecular interactions of sulfur ylide with HF, HCN, and HN3 Abedien ZabaradstiAli KakanejadifardZahra Jamshidi Original Research 15 June 2012 Pages: 271 - 277
Uniaxial negative thermal expansion in crystals of tienoxolol Béatrice NicolaïIvo B. RietveldJean-Marie Teulon Original Research 17 June 2012 Pages: 279 - 283
Thermochemical properties of gaseous and liquid polychlorinated biphenyls, polychlorinated dibenzo-p-dioxins, and dibenzofurans Tatyana V. KulikovaAnna V. MayorovaKonstantin Yu. Shunyaev Original Research 17 June 2012 Pages: 285 - 293
Schiff base compounds derived from (R)-3-phenyl-2-phthalimidopropionic acid: photochromism, solvatochromism, and fluorescence Qinghua WangWeiwei QiuMeiJiao Zhang Original Research 22 June 2012 Pages: 295 - 301
QSPR with extended topochemical atom (ETA) indices. 4. Modeling aqueous solubility of drug like molecules and agrochemicals following OECD guidelines Rudra Narayan DasKunal Roy Original Research 23 June 2012 Pages: 303 - 331
Specificity of 15N NMR chemical shifts to the nature of substituents and tautomerism in substituted pyridine N-oxides Aniela PuszkoKatri LaihiaZofia Talik Original Research Open access 26 June 2012 Pages: 333 - 337
Prediction and characterization of halogen–hydride interaction in Cu n H n ···ClC2Z and Cu n H···ClC2Z complexes (n = 2–5; Z = H, F, CH3) Afshan MohajeriImaneh BareshMojtaba Alipour Original Research 26 June 2012 Pages: 339 - 348
A combined experimental and theoretical approach for radical-scavenging activity of edaravone and its related derivatives Rosivaldo S. BorgesAuriekson N. QueirozAlbérico B. F. da Silva Original Research 29 June 2012 Pages: 349 - 355
The explicit interactions of five-membered saturated heterocyclics containing one and two heteroatoms with single water molecule Damanjit KaurShweta KhannaDarpandeep Aulakh Original Research 03 July 2012 Pages: 357 - 367