Analysis of the antioxidant activity of 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid derivatives using quantum-chemistry descriptors and molecular docking Ahmed Taki Eddine ArdjaniSidi Mohamed Mekelleche Original Paper 03 December 2016 Article: 302
Coordination complexes of 4-methylimidazole with ZnII and CuII in gas phase and in water: a DFT study Malek BoukallabaBoutheïna KerkeniDorothée Berthomieu Original Paper 02 December 2016 Article: 301
Molecular dynamics simulations of the orientation properties of cytochrome c on the surface of single-walled carbon nanotubes Bing ZhangJia XuSong-Yuan Dai Original Paper 30 November 2016 Article: 300
The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the σ-hole and π-hole interactions Jingjing WangLixin MoYanli Zeng Original Paper 30 November 2016 Article: 299
Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations S. AjoriR. AnsariH. Parsapour Original Paper 30 November 2016 Article: 298
Endohedral metalloborofullerenes M@B44 (M = Ca, Sr, Ba): a computational investigation Le YangPeng JinLanlan Li Original Paper 28 November 2016 Article: 297
Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects Christiaan JardínezAlberto VelaJosé G. Alvarado-Rodríguez Original Paper 26 November 2016 Article: 296
Rotovibrational states of the water molecule on the sun Bruno S. LeiteCristiano C. BastosAntonio C. Pavão Original Paper 25 November 2016 Article: 295
Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes Jingwen ZhuEmilie-Laure ZinsMohammad Esmaïl Alikhani Original Paper 25 November 2016 Article: 294
Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters M. PrakashV. Subramanian Original Paper 25 November 2016 Article: 293
DFT study on the effects of β-cyclodextrin in synthesis of 2-phenylbenzimidazole via benzaldehyde and o-phenylenediamine Yamei ChengXueye WangDan Chang Original Paper 23 November 2016 Article: 292
Molecular high-order harmonic spectra and its application to the generation of the isolated attosecond pulse Li-Qiang FengHang LiuRich-Samuel Castle Original Paper 21 November 2016 Article: 291
Diffusional behavior and guest conformational analysis of hexadecane-1,16-diol and hexadecane in urea crystal model via molecular dynamics simulation approach Siti Fatimah Zaharah MustafaHasmerya MaarofHassan Hadi Abdallah Original Paper 19 November 2016 Article: 290
Anchoring groups for dyes in p-DSSC application: insights from DFT Michael WykesFabrice OdobelFrédéric Labat Original Paper 16 November 2016 Article: 289
Acute aquatic toxicity of organic solvents modeled by QSARs A. LevetC. BordesP. Lantéri Original Paper 09 November 2016 Article: 288
A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine Mariagrazia FortinoTiziana MarinoEmilia Sicilia Original Paper 05 November 2016 Article: 287
Structure and functional dynamics characterization of the ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domain by combining molecular dynamics with excited normal modes Gabriela C. AraujoRicardo H. T. SilvaRonaldo Junio de Oliveira Original Paper 05 November 2016 Article: 286