Erratum to: Density functional theory study of C2F5I synthesis over activated carbon catalyst Yingjie HuMengwei XueRenming Pan Erratum 05 September 2015 Article: 249
Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes Diógenes Mendes AraújoTamires Ferreira da CostaCaio Lima Firme Original Paper 02 September 2015 Article: 248
Computational evaluation of phytocompounds for combating drug resistant tuberculosis by multi-targeted therapy Sudharsana SundarrajanSajitha LuluMohanapriya Arumugam Original Paper 01 September 2015 Article: 247
DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid Stevan ArmakovićSanja J. ArmakovićSlobodan Gadžurić Original Paper 30 August 2015 Article: 246
Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies Yong-xiang LiShu-sen ChenFu-de Ren Original Paper 29 August 2015 Article: 245
Critical test of some computational methods for prediction of NMR 1H and 13C chemical shifts Eve ToomsaluPeeter Burk Original Paper 29 August 2015 Article: 244
Greedy replica exchange algorithm for heterogeneous computing grids Christopher LockhartJames O’ConnorDmitri K. Klimov Original Paper 27 August 2015 Article: 243
Mechanistic insights into small molecule activation induced by ligand cooperativity in PCcarbeneP nickel pincer complexes: a quantum chemistry study Cheng-Cheng LiuQing-Lan LiuWen-Jun Fang Original Paper 27 August 2015 Article: 242
A computational study of the interaction between dopamine and DNA/RNA nucleosides Katarína SkúpaMilan MelicherčíkJán Urban Original Paper 25 August 2015 Article: 241
Modeling studies on the uptake of hydrogen molecules by graphene Chang Kon KimByung Ho ParkChan Kyung Kim Original Paper 25 August 2015 Article: 240
Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II) Violeta M. ArsovskiBojan Đ. BožićDušan Ž. Mijin Original Paper 21 August 2015 Article: 239
Facet shapes and thermo-stabilities of H2SO4•HNO3 hydrates involved in polar stratospheric clouds Marian VerdesMiguel Paniagua Original Paper 19 August 2015 Article: 238
Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects Michal MalčekLukáš BučinskýStanislav Biskupič Original Paper 18 August 2015 Article: 237
Mixtures of amino-acid based ionic liquids and water Vitaly V. ChabanEudes Eterno Fileti Original Paper 16 August 2015 Article: 236
Density functional theory study of C2F5I synthesis over activated carbon catalyst Yingjie HuMengwei XueRenming Pan Original Paper 15 August 2015 Article: 235
An insight into hydration structure of sodium glycinate from ab initio quantum chemical study Dong ChenZhichao WeiBo Liu Original Paper 14 August 2015 Article: 234
Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia Lei GaoXueying ZhangYanli Zeng Original Paper 14 August 2015 Article: 233
Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study Xiaoyan JinRongbao LiaoHong Zhang Original Paper 14 August 2015 Article: 232
Molecular dynamic simulations of the water absorbency of hydrogels Xiang OuQiang HanJiong Wang Original Paper 14 August 2015 Article: 231
Catalytic mechanisms of Au11 and Au11-nPtn (n=1–2) clusters: a DFT investigation on the oxidation of CO by O2 Xueli ChengYanyun ZhaoYongjun Liu Original Paper 13 August 2015 Article: 230
Computational design, functional analysis and antigenic epitope estimation of a novel hybrid of 12 peptides of hirudin and reteplase Yingting CaiJingxiao BaoRong Yu Original Paper 13 August 2015 Article: 229
A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes Yuliet MazolaOsmany GuirolaAlexis Musacchio Original Paper 13 August 2015 Article: 228
The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective Oleksandra S. TrofymchukDaniela E. OrtegaAlejandro Toro-Labbé Original Paper 13 August 2015 Article: 227
Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study Fernando MendizabalAlfredo LopézCristian Linares-Flores Original Paper 13 August 2015 Article: 226
DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO Xueli ZhangXuedong Gong Original Paper 09 August 2015 Article: 225
Theoretical and experimental studies of phenol oxidation by ruthenium complex with N,N,N-tris(benzimidazol-2yl-methyl)amine J. Guadalupe HernandezAntonio Romero SilvaNarinder Singh Original Paper 08 August 2015 Article: 224
The stability and decomposition mechanism of the catenated nitrogen compounds Xiuxiu ZhaoCai QiSiping Pang Original Paper 08 August 2015 Article: 223
Effect of mismatch on binding of ADAR2/GluR-2 pre-mRNA complex Junru YangJianing SongChangge Ji Original Paper 08 August 2015 Article: 222
Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands Gökhan ŞirikciNilgün Ataünal AncınSelma Gül Öztaş Original Paper 06 August 2015 Article: 221