Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes Javad BeheshtianAli Ahmadi PeyghanMohammad Bigdeli Tabar Original Research 23 February 2013 Pages: 1 - 7
Ab initio study of Pd-decorated single-walled carbon nanotube with C-vacancy as CO sensor Mehdi YoosefianZahra BarzgariJavad Yoosefian Original Research 24 February 2013 Pages: 9 - 19
Theoretic studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reactions of 1-chloropropane and 2-chloropropane V. Saheb Original Research 27 February 2013 Pages: 21 - 28
Spectral density distribution moments as novel descriptors for QSAR/QSPR D. Bielińska-WążP. WążT. Puzyn Original Research Open access 28 February 2013 Pages: 29 - 35
Evaluation of on-cage phosphorus doping of hydrogenated silicon fullerenes: a computational study Maryam AnafchehReza Ghafouri Original Research 02 March 2013 Pages: 37 - 42
Interactions of N-acetyl-l-cysteine with metals (Ni2+, Cu2+ and Zn2+): an experimental and theoretical study Shilpi MandalGunajyoti DasHassan Askari Original Research 15 March 2013 Pages: 43 - 51
Anticancer drug IUdR and other 5-halogen derivatives of 2′-deoxyuridine: conformers, hydrates, and structure–activity relationships M. Alcolea Palafox Original Research 15 March 2013 Pages: 53 - 69
Mechanisms and kinetics of the ozonolysis reaction of cis-3-hexenyl acetate and trans-2-hexenyl acetate in atmosphere: a theoretical study Jing LiYanhui SunMaoxia He Original Research 16 March 2013 Pages: 71 - 83
DFT study of 1-, 4-, and 5-substituted 2-oxo-1,2,3,4-tetrahydropyrimidines: substituent steric and electronic effects, and ring flipping Hamid R. MemarianHassan SabzyanMahnaz Ranjbar Original Research 24 March 2013 Pages: 85 - 94
Exploring the electronic and magnetic properties of zigzag and armchair BC2N nanotubes: a DFT study Reza GhafouriMaryam AnafchehFereshteh Naderi Original Research 28 March 2013 Pages: 95 - 102
Synthesis and crystal structure of a new tetranuclear copper(II) complex with N-(2-hydroxyphenyl)-N′-(3-aminopropyl)oxamide ligand: cytotoxicity, DNA and BSA-binding studies Lin-Lin ZhangLing-Dong WangCui-Wei Yan Original Research 28 March 2013 Pages: 103 - 114
DFT analysis: Fe4 cluster and Fe(110) surface interaction studies with pyrrole, furan, thiophene, and selenophene molecules Rosa L. Camacho-MendozaEliazar Aquino-TorresThangarasu Pandiyan Original Research 30 March 2013 Pages: 115 - 126
Interaction models of the Si(OH)2 functionality with Zn2+ cation in simplified biological environments: a DFT study M. P. G. Rodríguez OrtegaM. MontejoJ. J. López González Original Research 03 April 2013 Pages: 127 - 138
Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study A. Mano PriyaL. SenthilkumarP. Kolandaivel Original Research 06 April 2013 Pages: 139 - 157
A computational study of the suppression of ammonia volatility in aqueous systems using ionic additives Stefan SalentinigPhil JacksonMoetaz Attalla Original Research Open access 10 April 2013 Pages: 159 - 168
Insight into detailed mechanism of the atmospheric reaction of imidogen with hydroxyl: a computational study Esmail VessallySattar EbrahimiAbdolvahab Seif Original Research 10 April 2013 Pages: 169 - 175
Computational design of tetrahedral silsesquioxane-based porous frameworks with diamond-like structure as hydrogen storage materials Xiao-Dong LiHong ZhangChao-Yang Wang Original Research 10 April 2013 Pages: 177 - 185
Electronic structure and surface reactivity of BC3 nanotubes from first-principle calculations Mehdi D. Esrafili Original Research 11 April 2013 Pages: 187 - 195
Hydrogen-bond interactions in hydrated 6-selenoguanine tautomers: a theoretical study M. KarthikaL. SenthilkumarR. Kanakaraju Original Research 16 April 2013 Pages: 197 - 213
How to estimate the intramolecular hydrogen-bond energy of complex RAHB systems? A theoretical study A. NowrooziH. Hajiabadi Original Research 17 April 2013 Pages: 215 - 220
A theoretical study on surface modification of a nanosized BC3 tube using C2H4 and its derivatives Morteza MoradiMaziar NoeiAli Ahmadi Peyghan Original Research 30 April 2013 Pages: 221 - 229
Theoretical study of hydrolysis of an imine oxime in aqueous solution and crystal structure and spectroscopic characterization of a platinum(II) complex containing the hydrolysis product Yunus KayaVeysel T. Yilmaz Original Research 30 April 2013 Pages: 231 - 238
DFT studies on 7-nitrotetrazolo [1,5]furazano[4,5-b]pyridine 1-oxide: crystal structure, detonation properties, sensitivity and effect of hydrostatic compression Hui LiuFang WangXuedong Gong Original Research 11 May 2013 Pages: 239 - 249
OH···O and OH···S intramolecular interactions in simple resonance-assisted hydrogen bond systems: a comparative study of various models A. NowrooziH. HajiabadiF. Akbari Original Research 15 May 2013 Pages: 251 - 258
Chemical bond between Cu(II) and Rn: ab initio study of CuRn n 2+ (n = 1–6) by coupled cluster method Li XinyingMa Xingping Original Research 16 May 2013 Pages: 259 - 266
Computational study on the mechanism and thermodynamic of atmospheric oxidation of HCN with ozone Naser AbdollahpourMorteza Vahedpour Original Research 18 May 2013 Pages: 267 - 274
Mechanism for OH-initiated atmospheric oxidation of the organophosphorus insecticide phorate Juan DangLei DingWenxing Wang Original Research 22 May 2013 Pages: 275 - 284
Theoretical study on the mechanism and kinetics for the ozonolysis of vinyl propionate Jing LiDandan HanMaoxia He Original Research 23 May 2013 Pages: 285 - 291
DFT studies of functionalized zigzag and armchair boron nitride nanotubes as nanovectors for drug delivery of collagen amino acids Davood FarmanzadehSamereh Ghazanfary Original Research 30 May 2013 Pages: 293 - 300
Change of microstructure of polyimide thin films under the action of supercritical carbon dioxide and its influence on the transport properties I. A. RonovaA. Yu. AlentievM. I. Buzin Original Research 31 May 2013 Pages: 301 - 310
SMILES-based quantitative structure–retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles Karel NesmerakAndrey A. ToropovAlla P. Toropova Original Research 11 June 2013 Pages: 311 - 317
Strain in Platonic fullerenes Beata SzeflerMircea V. Diudea Original Research 18 June 2013 Pages: 319 - 325
A theoretical and experimental study to unequivocal structural assignment of tetrahydroquinoline derivatives Bruno Henrique Sacoman Torquato da SilvaNaiara Letícia MaranaLuiz Carlos da Silva-Filho Original Research 21 June 2013 Pages: 327 - 337
Electron transport properties of boron nitride fullerene B24N24 doped with lithium atom: first-principles calculations Behrooz AbbaszadehM. D. Ganji Original Research 03 July 2013 Pages: 339 - 345
Theoretical study of tautomeric and ionizing effects of guanine, cytosine, and their methyl derivatives Noel GardnerDavid MagersGlake Hill Jr Original Research 04 July 2013 Pages: 347 - 353
QSAR study of α1β4 integrin inhibitors by GA-MLR and GA-SVM methods Eslam PourbasheerReza AalizadehParviz Norouzi Original Research 04 July 2013 Pages: 355 - 370
Theoretical study of geometry and nucleophilicity of the exocyclic methylene in five-membered ring cyclic ketene acetals, neutral and protonated, containing pnictogen and chalcogen heteroatoms Adam E. CatoireDebbie J. BeardSvein Saebo Original Research 04 September 2013 Pages: 371 - 376
Substituent effect on the aromaticity of the silolide anion Csaba FeketeIlona KovácsLászló Nyulászi Original Research 25 October 2013 Pages: 377 - 387