Stability and aromaticity of tautomers and kinetics of proton transfer in 6-methylpentafulvene and its exo-substituted derivatives: a computational study Wojciech P. Oziminski Original Research 16 September 2012 Pages: 981 - 991
Conformational analysis of random copolymers and influence of their compositions on physical properties Inga A. RonovaMaria Bruma Original Research 16 September 2012 Pages: 993 - 1000
Synthesis and molecular structure of cobalt(II) complex with 1-(1-silatranylmethyl)-1,2,4-triazole A. D. VasilievE. A. Zel’bstM. G. Voronkov Original Research 18 September 2012 Pages: 1001 - 1005
A density functional theory study on acetylene-functionalized BN nanotubes Mohammad T. BaeiAli Ahmadi PeyghanZargham Bagheri Original Research 19 September 2012 Pages: 1007 - 1013
Computational investigation of thermochemical properties of non-natural C-nucloebases: different hydrogen-bonding preferences for non-natural Watson–Crick base pairs Zahra Aliakbar TehraniMehdi Shakourian-FardAlireza Fattahi Original Research 22 September 2012 Pages: 1015 - 1025
Comparative structural analysis of 4,5- and 3,6-dialkylsulfanylphthalonitriles of different bulkiness Yunus ZorluÜmit İşciVefa Ahsen Original Research 25 September 2012 Pages: 1027 - 1038
Transition metal atom adsorptions on a boron nitride nanocage Mohammad T. BaeiZargham BagheriAli Ahmadi Peyghan Original Research 25 September 2012 Pages: 1039 - 1044
Molecular behaviors of geometry deformation and electron transition in the photoluminescence procedure Yuxi SunZailiang Tang Original Research 27 September 2012 Pages: 1045 - 1050
Computational mechanistic study of methanol and molecular oxygen reaction on the triplet and singlet potential energy surfaces Kolsoom ShayanMorteza Vahedpour Original Research 27 September 2012 Pages: 1051 - 1062
Theoretical investigation on conformational preferences and structural properties of 2-lithio-1,3-diphosphinane and 2-lithio-1,3-dimethyl-1,3-diphosphinane Nafiseh JalalimaneshFatemeh Saberi RoongianiGhasem Rezanejade Bardajee Original Research 29 September 2012 Pages: 1063 - 1069
Theoretical studies on the structures, heats of formation, energetic properties and pyrolysis mechanisms of nitrogen-rich difurazano[3,4-b:3′,4′-e]piperazine derivatives and their analogues Yong PanWeihua ZhuHeming Xiao Original Research 29 September 2012 Pages: 1071 - 1087
Remarkably strong polarization of amidine fragment in the crystals of 1-imino-1H-isoindol-3-amine Oleg V. ShishkinIrina S. KonovalovaJerzy Leszczynski Original Research 29 September 2012 Pages: 1089 - 1097
Carbon nanocone as an ammonia sensor: DFT studies Mohammad T. BaeiAli Ahmadi PeyghanZargham Bagheri Original Research 29 September 2012 Pages: 1099 - 1103
Thermal inactivation and conformational lock studies on glucose oxidase Z. SattariH. PourfaiziA. A. Moosavi-Movahedi Original Research 02 October 2012 Pages: 1105 - 1110
Structure and inclusion property of supramolecular host framework [H2 L1][XCl4], L1 = N,N,N′,N′-tetra-p-methoxybenzyl-ethylenediamine; X = Fe, Co, Pd Fang GuoHong-lin LiJian Tong Original Research 07 October 2012 Pages: 1111 - 1119
Ab initio and DFT studies on 1-(thionitrosomethylene) hydrazine: conformers, energies, and intramolecular hydrogen-bond strength Heidar RaissiAzadeh KhanmohammadiFariba Mollania Original Research 07 October 2012 Pages: 1121 - 1133
A CSD analysis on H-bond patterns from phosphoric triamides to their coordination compounds, new complexes with (tBuNH)3PO ligand (PO): Cl2Ph2Sn(PO)2 and Fe(PO)2(NO3)3 Mehrdad PourayoubiMaryam ToghraeeVladimir Divjakovic Original Research 07 October 2012 Pages: 1135 - 1144
A theoretical investigation of the mechanism of formation of a simplified analog of the green fluorescent protein (GFP) from a peptide model Cristina TrujilloGoar Sánchez-SanzJosé Elguero Original Research 07 October 2012 Pages: 1145 - 1151
Resonance in compounds with multiple conjugated bonds Renato P. OrenhaSérgio E. GalembeckRenato L. T. Parreira Original Research 09 October 2012 Pages: 1153 - 1162
Conformational relaxation of S-(+)-carvone and R-(+)-limonene studied by microwave Fourier transform spectroscopy and quantum chemical calculations Juan Ramón Avilés MorenoThérèse R. HuetJuan Jesús López González Original Research 11 October 2012 Pages: 1163 - 1170
Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations Marcin AndrzejakPiotr KubisiakKrzysztof K. Zborowski Original Research Open access 14 October 2012 Pages: 1171 - 1184
A DFT study on structure, stability, and optical property of fullerenols Xiao-Jun LiXiao-Hui YangTian-Zun Tao Original Research 17 October 2012 Pages: 1185 - 1192
Computational investigation of the heat of formation, detonation properties of furazan-based energetic materials Li XiaohongZhang RuizhouZhang Xianzhou Original Research 17 October 2012 Pages: 1193 - 1200
Gas-phase molecular structure of 1,1,1,2-tetrabromo-2,2-dimethyldisilane: theoretical and experimental investigation of a super-halogenated disilane and computational investigation of the F, Cl and I analogues Sarah L. MastersSandra J. AtkinsonKarl Hassler Original Research 23 October 2012 Pages: 1201 - 1206
A comparative study on carbon/silicon doping effects on electronic structure and surface electrostatic potential of (6,0) boron-nitride nanotube: a DFT investigation Mehdi D. Esrafili Original Research 23 October 2012 Pages: 1207 - 1214
Theoretical studies on tautomerism of imidazole-2-selenone Alireza Najafi ChermhiniHossein FarrokhpourFatemah Pourmoghaddas Original Research 25 October 2012 Pages: 1215 - 1227
Naphthologs of overcrowded bistricyclic aromatic enes: (E)-bisbenzo[a]fluorenylidene Naela AssadiSergey PogodinIsrael Agranat Original Research 26 October 2012 Pages: 1229 - 1240
Synthesis, molecular structure, NMR spectroscopic and computational analysis of a selective adenosine A2A antagonist, ZM 241385 Manuela JörgMark AgostinoBen Capuano OriginalPaper 27 October 2012 Pages: 1241 - 1251
Theoretical studies on the interaction mechanisms between tetrachloro-p-benzoquinone and hydrogen peroxide Ping LiWeihua WangHaitao Sun Original Research 30 October 2012 Pages: 1253 - 1264
Fluorescence excitation spectra and exited state dynamics of jet-cooled oxalyl halides Dmitry V. MaslovVladimir A. PovedailoIgor A. Godunov Original Research 06 November 2012 Pages: 1265 - 1272
The response of selected isomers of B80 buckyball toward NH3 adsorption: a density functional theory investigation Aidin BahramiSirous YourdkhaniNasser L. Hadipour Original Research 06 November 2012 Pages: 1273 - 1279
Halogen bonding: a theoretical study based on atomic multipoles derived from quantum theory of atoms in molecules H. J. JahromiK. Eskandari Original Research 07 November 2012 Pages: 1281 - 1287
Au-doped carbon clusters AuC n with n = 1–11: a theoretical investigation Xiyuan SunJiguang DuGang Jiang Original Research 08 November 2012 Pages: 1289 - 1295
The shape of the halogen atom—anisotropy of electron distribution and its dependence on basis set and method used Barbara BankiewiczMarcin Palusiak Original Research Open access 09 November 2012 Pages: 1297 - 1306
Structures and mechanisms of the dehydration of benzaldoxime over Fe-ZSM-5 zeolites: a DFT study Jakkapan SirijaraensreJumras Limtrakul Original Research 16 November 2012 Pages: 1307 - 1318
Can the substituent in the para position of anilide ion influence the N−···H–F → N–H···F− switching: a quantum chemical study Hossein RoohiKeumars RoshanRoghayeh Nokhastean Original Research 29 November 2012 Pages: 1319 - 1330
Formaldehyde adsorption on the interior and exterior surfaces of CN nanotubes Javad BeheshtianAli Ahmadi PeyghanZargham Bagheri Original Research 30 November 2012 Pages: 1331 - 1337
A DFT study of cage compounds: 3, 5, 8, 10, 11, 12-hexanitro-3, 5, 8, 10, 11, 12-hexaazatetracyclo [5.5.1.12,6.04,9] dodecane and its derivatives as high energetic materials Jian ying ZhangFang WangXue dong Gong Original Research 30 November 2012 Pages: 1339 - 1346
Computational studies on the structures and energies of the tautomers of 1-amino-3-nitrotriazol-5-one-2-oxide P. RaviSurya P. TewariRam Ramaswamy Original Research 30 November 2012 Pages: 1347 - 1367
The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method Andrey A. ToropovAlla P. ToropovaRoberto Fanelli Original Research 22 December 2012 Pages: 1369 - 1381
A coupled-cluster study of linear and rhombic boron nitride dimers: a revisit Hanying XuCharles U. Pittman Jr.Svein Saebø Original Research 26 January 2013 Pages: 1383 - 1393