Using of TiN-nanotubes and Cu-nanoparticles for conversion of CO2 to hydrocarbon fuels Leila Mahdavian Original Paper 05 July 2015 Article: 187
Arm retraction and escape transition in semi-flexible star polymer under cylindrical confinement Dušan RačkoPeter Cifra Original Paper 04 July 2015 Article: 186
Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory Yanqiu YangYu FangShunzhong Luo Original Paper 04 July 2015 Article: 185
In silico ligand binding studies of cyanogenic β-glucosidase, dhurrinase-2 from Sorghum bicolor Chavi MahajanKrunal PatelShuban S. Rawal Original Paper 03 July 2015 Article: 184
Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y= C, Si and n = 1–5) complexes as a working model Mohammad SolimannejadMasoumeh OrojlooSaeid Amani Original Paper 02 July 2015 Article: 183
Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study Todd M. AlamCharles J. Pearce Original Paper 28 June 2015 Article: 182
Effects of alloying on oxidation and dissolution corrosion of the surface of γ-Fe(111): a DFT study Cheng HanCaili ZhangXiaolei Wu Original Paper 27 June 2015 Article: 181
Incorporating excluded solvent volume and physical dipoles for computing solvation free energy Pei-Kun Yang Original Paper 26 June 2015 Article: 180
Theoretical investigation of the mechanism for the cycloaddition of CO2 to epoxides catalyzed by a magnesium(II) porphyrin complex Qin WangCai-Hong GuoHai-Shun Wu Original Paper 26 June 2015 Article: 179
Identifying efficient blue-phosphorescent polymer light-emitting diode host materials based on carbazole derivatives with C/Si-centered substituents using density functional theory Xiaguang ZhangWei ShenMing Li Original Paper 24 June 2015 Article: 178
Computational studies of the binding mechanisms of fullerenes to human serum albumin Jinyu LiLizhi JiangXiaolei Zhu Original Paper 21 June 2015 Article: 177
An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X = F, Cl, Br; Y = H, OH, OCH3, CH3, C2H5, and NH2) Mehdi D. EsrafiliNafiseh Mohammadirad Original Paper 21 June 2015 Article: 176
Computationally unraveling how ceritinib overcomes drug-resistance mutations in ALK-rearranged lung cancer Zhong NiTian-Cheng Zhang Original Paper 18 June 2015 Article: 175
Structure-based design of diverse inhibitors of Mycobacterium tuberculosis N-acetylglucosamine-1-phosphate uridyltransferase: combined molecular docking, dynamic simulation, and biological activity Vijay SoniPriyanka SuryadevaraPerumal Yogeeswari Original Paper 16 June 2015 Article: 174
Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis Anurag SrivastavaVikash SharmaV. K. Rao Original Paper 14 June 2015 Article: 173
Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane Vitaly Chaban Original Paper 13 June 2015 Article: 172
Erratum to: Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT Athanassios C. TsipisDimitrios N. Gkarbounis Erratum 12 June 2015 Article: 171
Structural and electronic properties of an [(Al2O3)4]+ cluster Justyna Jaroszynska-WolinskaBrady D. GarabatoPawel M. Kozlowski Original Paper 10 June 2015 Article: 170
Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes Shinya NishinoTakeo FujiwaraSusumu Yamamoto Original Paper 10 June 2015 Article: 169
Specific distributions of anions and cations of an ionic liquid through confinement between graphene sheets Mahtab AlibalazadehMasumeh Foroutan Original Paper 07 June 2015 Article: 168
Characterization of interactions and pharmacophore development for DFG-out inhibitors to RET tyrosine kinase Chunxia GaoMorten GrøtliLeif A. Eriksson Original Paper 06 June 2015 Article: 167
Involvement of electron and hydrogen transfers through redox metabolism on activity and toxicity of the nimesulide Rosivaldo S. BorgesJuliana P. OliveiraMarta C. Monteiro Original Paper 06 June 2015 Article: 166
Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system Fariba RazmimaneshSepideh Amjad-IranaghHamid Modarress Original Paper 06 June 2015 Article: 165
