Ruthenium hydride-catalyzed regioselective addition of benzaldehyde to dienes leading to β,γ-unsaturated ketones: a DFT study Qingxi MengFen WangMing Li Original Paper 22 June 2012 Pages: 4955 - 4963
Structure and functional features of olive pollen pectin methylesterase using homology modeling and molecular docking methods Jose C. Jimenez-LopezSimeon O. KotchoniJuan D. Alché Original Paper 22 June 2012 Pages: 4965 - 4984
Theoretical study on ion-pair recognition of M+X- (M = Li, Na, K and X = F, Cl, Br) by formylaminocalix[4]arene derivatives Ju XieGuolian JinGuowang Diao Original Paper 26 June 2012 Pages: 4985 - 4993
Identification of old drugs as potential inhibitors of HIV-1 integrase – human LEDGF/p75 interaction via molecular docking Guoping HuXi LiYun Tang Original Paper 26 June 2012 Pages: 4995 - 5003
Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis Mehdi D. Esrafili Original Paper 27 June 2012 Pages: 5005 - 5016
Computational investigation on microsolvation of the osmolyte glycine betaine [GB (H2O)1-7] Srinivasadesikan VenkatesanShyi-Long Lee Original Paper 27 June 2012 Pages: 5017 - 5028
Interaction between an icosahedron Li13 cluster and a graphene layer doped with a hydrogen atom Eduardo RangelGerardo VázquezEnrique Sansores Original Paper 03 July 2012 Pages: 5029 - 5033
First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube Dong Mei SongTong Hui WangJian Chen Li Original Paper 03 July 2012 Pages: 5035 - 5040
DFT study of glucose based glycolipid crown ethers and their complexes with alkali metal cations Na+ and K+ Hockseng NguanSara AhmadiRauzah Hashim Original Paper 03 July 2012 Pages: 5041 - 5050
Selectivity and activation of dopamine D3R from molecular dynamics Zhiwei FengTingjun HouYouyong Li Original Paper 03 July 2012 Pages: 5051 - 5063
Leishmania donovani pteridine reductase 1: comparative protein modeling and protein–ligand interaction studies of the leishmanicidal constituents isolated from the fruits of Piper longum Shakti SahiParul TewatiaSabari Ghosal Original Paper 03 July 2012 Pages: 5065 - 5073
A joint experimental and theoretical investigation of kinetics and mechanistic study in a synthesis reaction between triphenylphosphine and dialkyl acetylenedicarboxylates in the presence of benzhydrazide Mohammad Amin KazemianSayyed Mostafa Habibi-KhorassaniMahbobeh Ghahramaninezhad Original Paper 03 July 2012 Pages: 5075 - 5088
Bis-dibenzo[a.i]fluorenylidene, does it exist as stable 1,2-diradical? Basem KanawatiAlexander GenestDieter Lenoir Original Paper 03 July 2012 Pages: 5089 - 5095
Intensity enhancement in the molecular ionization and dissociation dynamics in the presence of noise Li-Qiang FengTian-Shu Chu Original Paper 03 July 2012 Pages: 5097 - 5106
Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study Zhi-Jun ZuoPei-De HanWei Huang Original Paper 05 July 2012 Pages: 5107 - 5111
RETRACTED ARTICLE: An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants Tongyan PanLu SunQifeng Yu Original Paper 08 July 2012 Pages: 5113 - 5126
Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bonds Bisheng TanXinping LongJinglun Huang Original Paper 10 July 2012 Pages: 5127 - 5132
Comparative study of the relaxation mechanisms of the excited states of cytosine and isocytosine Rumyana I. BakalskaVassil B. Delchev Original Paper 10 July 2012 Pages: 5133 - 5146