DFT studies on inclusion complexes of 1-phenyl-1-propanol enantiomers with modified cyclic decapeptides Yanyan ZhuHongge ZhaoMingsheng Tang Original Research 21 August 2013 Pages: 699 - 705
Transforming aspirin into novel molecular salts of salicylic acid Vânia AndréInês MartinsM. Teresa Duarte Original Research 22 August 2013 Pages: 707 - 714
Structural, optical, and charge transport properties of cyclopentadithiophene derivatives: a theoretical study R. NithyaM. SowmiyaK. Senthilkumar Original Research 23 August 2013 Pages: 715 - 731
Effect of anions on supramolecular architecture of benzimidazole-based ionic salts Udai P. SinghRadha Raman MauryaSujata Kashyap Original Research 23 August 2013 Pages: 733 - 743
Frequency shifts and interaction strength of model hydrogen-bonded systems: new NBO and QTAIM characteristics Boaz G. Oliveira Original Research 23 August 2013 Pages: 745 - 753
Unveiling the structural and electronic properties of the neutral and anionic gallium sulfide clusters Neelum SeeburrunHassan H. AbdallahPonnadurai Ramasami Original Research 25 August 2013 Pages: 755 - 766
MP2 study on the hydrogen-bonding interaction between O 4-methylthymine and DNA bases: A, C, G, and T Zai Ming QiuHua Li WangDa Nian Hou Original Research 30 August 2013 Pages: 767 - 774
Thermochemical study of the dicyanoimidazole isomers Tânia M. T. CarvalhoLuísa M. P. F. AmaralVictor M. F. Morais Original Research 31 August 2013 Pages: 775 - 783
Exohedral functionalization of C60 by [4+2] cycloaddition of multiple anthracenes Ali Ahmadi PeyghanSirous Yourdkhani Original Research 03 September 2013 Pages: 785 - 791
The nature of the P–P bond in carbene-stabilized diphosphorus complex Z. Liu Original Research 08 September 2013 Pages: 793 - 797
Diels–Alder reaction of β-chloro-α,β-unsaturated aldehydes with cyclopentadiene: an experimental and theoretical study Thouraya M. Barhoumi-SlimiK. EssalahM. M. El Gaied Original Research 13 September 2013 Pages: 799 - 808
Benzoylacetonate and its fluorinated derivatives as ligands for Co(II) complexes: the effect of the presence of fluorine atoms on the crystal packing Franc Perdih Original Research 17 September 2013 Pages: 809 - 819
Theoretical study of DABCO-based ionic liquid: synthesis and reaction mechanism Amritpal SinghParamjit SinghNeetu Goel Original Research 22 September 2013 Pages: 821 - 828
Quantum mechanical study of the structure, natural bond analysis, HOMO–LUMO analysis, substituents effect, and aromaticity on iridanaphthalene Reza Ghiasi Original Research 22 September 2013 Pages: 829 - 838
On the catalytic role of Re+ in the oxygen transport activation of N2O by CO Qingyun WangYongchun TongYongcheng Wang Original Research 24 September 2013 Pages: 839 - 845
Calix[4]arene-bis(t-octylbenzo-18-crown-6) as an extraordinarily effective macrocyclic receptor for the univalent thallium cation E. MakrlíkP. TomanB. A. Moyer Original Research 29 September 2013 Pages: 847 - 852
Electronic properties of bilayer and trilayer graphyne in the presence of electric field Roya MajidiAlireza Karami Original Research 29 September 2013 Pages: 853 - 858
Ab initio studies of isomerization and dissociation reactions of methyl peroxynitrate Wen-mei WeiRen-hui ZhengFan Yang Original Research 29 September 2013 Pages: 859 - 871
Structural and molecular properties of dipeptides containing N-terminal selenomethionine: a theoretical study Gunajyoti Das Original Research 12 October 2013 Pages: 873 - 882
A density functional theory study of gold clusters supported on layered double hydroxides Yue ZhuXin LiuFazhi Zhang Original Research 13 October 2013 Pages: 883 - 893
Detection of paracetamol by armchair BN nanotubes: a molecular study E. Chigo AnotaGregorio H. CocoletziA. Bautista Hernández Original Research 13 October 2013 Pages: 895 - 901
Coupled cluster and density functional investigation of the hydrogen bond between halides, paraffines, olefins, and alkynes Pablo A. DenisJorge S. Gancheff Original Research 18 October 2013 Pages: 903 - 908
Structural and spectroscopic studies of carbon dioxide clusters: a combined genetic algorithm and DFT based study Soumya Ganguly NeogiSrijeeta TalukderPinaki Chaudhury Original Research 24 October 2013 Pages: 909 - 918
DFT-B3LYP and SMD study on the interactions between aza-, diaza-, and triaza-12-crown-4 (A n -12-crown-4, n = 1, 2, 3) with Na+ in the gas phase and acetonitrile solution Reza Behjatmanesh-Ardakani Original Research 30 October 2013 Pages: 919 - 929
A theoretical prediction of the molecular and electronic structures, thermodynamic properties, and stability of 1,3-diazido-2-methyl-2-nitropropane (DAMNP) Junqing YangHua YanXuedong Gong Original Research 31 October 2013 Pages: 931 - 940
Towards insight into properties and stabilities of complexes of ozone with CO2, CS2 and SCO species Abdolvahab SeifMoein Goodarzi Original Research 06 November 2013 Pages: 941 - 947
Assembly of triorganotin chloride with selenite ligands to macrocyclic, zigzag, helical, and linear structures: syntheses, characterizations, and crystal structures of [R3Sn(O2SeC6H4-4-Et)] n and [R3Sn(O2SeC6H4-2-Et)] n (R = Me, C6H5) complexes Chunlin MaZhenxing LiQingfu Zhang Original Research 13 November 2013 Pages: 949 - 958
Structural, torsional, vibrational and response electric properties of 2,2′-bitellurophene rotamers. An ab initio and density functional theory investigation Andrea Alparone Original Research 13 November 2013 Pages: 959 - 968
Structure, tautomerism, and features of 1-(5-acetyl-2,4-dihydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one (FC) and 1,1′-(4,6-dihydroxybenzene-1,3-diyl)bis[3-(furan-2-yl)prop-2-en-1-one] (FDC) Michał WeraAndriy G. ChalyiJerzy Błażejowski Original Research Open access 06 December 2013 Pages: 969 - 977
Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on intermolecular interactions in the crystal state Agnieszka J. Rybarczyk-PirekMarlena ŁukomskaMarcin Palusiak Original Research Open access 09 February 2014 Pages: 979 - 989
Study of the An–Cl bond contraction in actinide trichlorides Attila KovácsRudy J. M. KoningsBalázs Krámos Original Research 08 March 2014 Pages: 991 - 996
Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs Karolina JagielloAnita SosnowskaTomasz Puzyn Original Research Open access 23 March 2014 Pages: 997 - 1004