Modification of the electronic properties of zigzag (n = 5–10) and armchair (n = 3, 5) carbon nanotubes by K atom adsorption Masood HamadanianZahra TavangarBanafsheh Noori Original Research 19 November 2013 Pages: 1005 - 1012
Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X = F, Cl, Br, and I) Hossein TavakolAkram Mollaei-Renani Original Research 22 November 2013 Pages: 1013 - 1022
Structures and stability of SCBO+/− and SBCO+/−: prediction of very short yet classical triple bonding of sulfur Chen GuoChong WangYi-hong Ding Original Research 24 November 2013 Pages: 1023 - 1031
Theoretical studies of the reactions of M+ (M = Ta, W, Re) with CS2 Qingyun WangYongchun TongYongcheng Wang Original Research 30 November 2013 Pages: 1033 - 1043
Evaluating the hydrogen chemisorption and physisorption energies for nitrogen-containing single-walled carbon nanotubes with different chiralities: a density functional theory study M. Leonor ContrerasDiego Cortés-ArriagadaRoberto Rozas Original Research 05 December 2013 Pages: 1045 - 1056
Mechanism and rate constants for ammonia photochemical oxidation with O2 on the singlet and triplet potential energy surfaces Somaie AsgharzadeMorteza Vahedpour Original Research 06 December 2013 Pages: 1057 - 1065
Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method Andrea GissiAndrey A. ToropovEmilio Benfenati Original Research 11 December 2013 Pages: 1067 - 1073
Dioxetanones’ peroxide bond as a charge-shifted bond: implications in the chemiluminescence process Luís Pinto da SilvaJoaquim C. G. Esteves da Silva Original Research 15 December 2013 Pages: 1075 - 1081
Role of sodium decoration on the methane storage properties of BC3 nanosheet Morteza MoradiAli Ahmadi Peyghan Original Research 19 December 2013 Pages: 1083 - 1090
Mercuric chloride adsorption on sulfur-containing BC2N nanotube: toward HSAB concept Morteza Moradi Original Research 24 December 2013 Pages: 1091 - 1097
Theoretical study of substituents effects on characteristics of resonance-assisted hydrogen bond in (Z)-(thionitrosomethylene)hydrazine and its derivatives in ground and electronic excited state Fariba MollaniaHeidar Raissi Original Research 25 December 2013 Pages: 1099 - 1109
Insight into the acidic behavior of oxazolidin-2-one, its thione and selone analogs through computational techniques Damanjit KaurRitika Sharma Original Research 27 December 2013 Pages: 1111 - 1132
Computational design of intermolecularly stabilized cyclic compounds with low-valent phosphorus Jing XuYi-hong Ding Original Research 28 December 2013 Pages: 1133 - 1139
A computational study of the non-covalent bindings in complexes pairing sulfur tetroxide (SO4(C2V)) with the nitrous oxide (NNO) Esmail VessallySattar EbrahimiAli Mortezapour Original Research 05 January 2014 Pages: 1141 - 1145
Theoretical study on the substitution reactions of fluorosilylenoid H2SiLiF with SiH3XH n−1 (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3) Yuhua QiChongjuan XuMaoxia He Original Research 05 January 2014 Pages: 1147 - 1152
Molecular structure, conformational stability, energetic and intramolecular hydrogen bonding in ground, and electronic excited state of 3-mercapto propeneselenal Maryam ShokhmkarHeidar RaissiFariba Mollania Original Research 12 January 2014 Pages: 1153 - 1164
New columnar liquid crystal materials based on luminescent 2-methoxy-3-cyanopyridines T. N. AhipaVijith KumarAirody Vasudeva Adhikari Original Research 23 January 2014 Pages: 1165 - 1174
A molecular modeling study on full-length insulin: insight into initial events of amyloid formation Maryam ChinisazBagher LarijaniAzadeh Ebrahim-Habibi Original Research 23 January 2014 Pages: 1175 - 1185
Structural, electronic properties and intramolecular hydrogen bonding of substituted 2-[(E)-imino methyl] benzenethiol in ground and first excited state by quantum chemical methods Seyyed Jalal Seyyed MoosaviHeidar RaissiFariba Mollania Original Research 23 January 2014 Pages: 1187 - 1196
A theoretical evidence for mutual influence between S···N(C) and hydrogen/lithium/halogen bonds: competition and interplay between π-hole and σ-hole interactions Mehdi D. EsrafiliFariba Mohammadian-SabetMohammad Solimannejad Original Research 24 January 2014 Pages: 1197 - 1205
Computational study of adamantanes using floating basis functions Hassan SabzyanBehnaz Saed Original Research 25 January 2014 Pages: 1207 - 1216
Theoretical study on the gas phase reaction of acrylonitrile with atomic hydrogen Yunju ZhangRongshun Wang Original Research 25 January 2014 Pages: 1217 - 1227
Structure, spectroscopy and electronic properties of neutral lattice-like (MgO) n clusters: a study based on a blending of DFT with stochastic algorithms inspired by natural processes Soumya Ganguly NeogiPinaki Chaudhury Original Research 25 January 2014 Pages: 1229 - 1244
DFT study of mechanism of cycloaddition of carbondioxide with tertiary-aziridine Amritpal SinghNeetu Goel Original Research 02 February 2014 Pages: 1245 - 1255
Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study Ismail AjajJasmina MarkovskiAleksandar Marinković Original Research 02 February 2014 Pages: 1257 - 1270
Watson–Crick versus imidazopyridopyrimidine base pairs: theoretical study on differences in stability and hydrogen bonding strength Zahra Aliakbar TehraniZahra Jamshidi Original Research 12 February 2014 Pages: 1271 - 1280
Theoretical 14N and 17O nuclear quadrupole resonance parameters for tirapazamine and related metabolites Mostafa Talebi TariNeda Ahmadinejad Original Research Open access 15 February 2014 Pages: 1281 - 1287
First principle study of hydrogen storage on the graphene-like aluminum nitride nanosheet Morteza MoradiNima Naderi Original Research 15 February 2014 Pages: 1289 - 1296
Seeking for ultrashort “non-bonded” hydrogen–hydrogen contacts in some rigid hydrocarbons and their chlorinated derivatives Rohoullah FirouziShant Shahbazian Original Research 18 February 2014 Pages: 1297 - 1304
The density functional theory study CO oxidation catalyzed by subnanometer AlAg n (n = 1–3) clusters Caixia WenLing GuoShuangshuo Niu Original Research 19 February 2014 Pages: 1305 - 1315
Erratum to: Experimental and theoretical evidence suggests carbamate intermediates play a key role in CO2 sequestration catalysed by sterically hindered amines Phil Jackson Erratum 19 June 2014 Pages: 1317 - 1317
Erratum to: Chemical bond between Cu(II) and Rn: ab initio study of CuRn n 2+ (n = 1–6) by coupled cluster method Li XinyingMa Xingping Erratum 21 June 2014 Pages: 1319 - 1319