Influence of quantum dots on the aromaticity of thiosalicylic acid Qiumei Guan Review 11 August 2013 Pages: 5129 - 5133
Prediction of thermodynamically reversible hydrogen storage reactions utilizing Ca–M(M = Li, Na, K)–B–H systems: a first-principles study Yajuan GuoYing RenJianfeng Jia Original Paper 05 October 2013 Pages: 5135 - 5142
Stability and properties of the two-dimensional hexagonal boron nitride monolayer functionalized by hydroxyl (OH) radicals: a theoretical study Hong-mei WangYue-jie LiuXuan-zhang Wang Original Paper 05 October 2013 Pages: 5143 - 5152
Penta- and heteropentadienyl ligands coordinated to beryllium Sharity Morales-MezaM. Esther Sanchez-CastroMario Sanchez Original Paper 08 October 2013 Pages: 5153 - 5158
First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure Qiong WuChunhong YangHeming Xiao Original Paper 09 October 2013 Pages: 5159 - 5170
A theoretical investigation into the cooperativity effect between the H∙∙∙O and H∙∙∙F– interactions and electrostatic potential upon 1:2 (F–:N-(Hydroxymethyl)acetamide) ternary-system formation Qing-ping TianYan-hong WangHai-fei Tang Original Paper 11 October 2013 Pages: 5171 - 5185
Insight into the molecular mechanism about lowered dihydrofolate binding affinity to dihydrofolate reductase-like 1 (DHFRL1) Jian GaoWei CuiMingjuan Ji Original Paper 12 October 2013 Pages: 5187 - 5198
Probing the electronic structures and properties of neutral and charged arsenic sulfides (As n S(−1,0,+1), n = 1–7) using Gaussian-3 theory Jucai YangYali KangXue Bai Original Paper 12 October 2013 Pages: 5199 - 5211
Highlighting a π–π interaction: a protein modeling and molecular dynamics simulation study on Anopheles gambiae glutathione S-transferase 1-2 Yan WangQing-Chuan ZhengHong-Xing Zhang Original Paper 12 October 2013 Pages: 5213 - 5223
Molecular docking of thiamine reveals similarity in binding properties between the prion protein and other thiamine-binding proteins Nataraj S. PagadalaTrent C. BjorndahlDavid S. Wishart Original Paper 15 October 2013 Pages: 5225 - 5235
Coupling of mechanical and electronic properties of carbon nanotubes Dahiyana CristanchoLaura BenitezJorge M. Seminario Original Paper 15 October 2013 Pages: 5237 - 5244
Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study Jaroslav V. BurdaZdeněk FuteraZdeněk Chval Original Paper 15 October 2013 Pages: 5245 - 5255
Investigation of the binding network of IGF-I on the cavity surface of IGFBP4 Xin ChenShuyan ZhuQi Wang Original Paper 17 October 2013 Pages: 5257 - 5266
New insights into the stability of alkenes and alkynes, fluoro-substituted or not: a DFT, G4, QTAIM and GVB study Gutto Raffyson Silva de FreitasCaio Lima Firme Original Paper 17 October 2013 Pages: 5267 - 5276
Density functional theoretical study on the preferential selectivity of macrocyclic dicyclohexano-18-crown-6 for Sr+2 ion over Th+4 ion during extraction from an aqueous phase to organic phases with different dielectric constants A. BodaJ. M. JoshiS. K. Ghosh Original Paper 19 October 2013 Pages: 5277 - 5291
Stacking and hydrogen bond interactions between adenine and gallic acid Isidro LorenzoAna M. Graña Original Paper 24 October 2013 Pages: 5293 - 5299
Structural analysis and molecular dynamics simulations of novel δ-endotoxin Cry1Id from Bacillus thuringiensis to pave the way for development of novel fusion proteins against insect pests of crops Budheswar DehuryMousumi SahuManabendra Dutta Choudhury Original Paper 24 October 2013 Pages: 5301 - 5316
Structure-property relationships for three indoline dyes used in dye-sensitized solar cells: TDDFT study of visible absorption and photoinduced charge-transfer processes Huixing LiMaodu Chen Original Paper 24 October 2013 Pages: 5317 - 5325
Changes in ligating abilities of the singlet and triplet states of normal, abnormal and remote N-heterocyclic carbenes depending on their aromaticities Resul SevinçekHande KarabıyıkHasan Karabıyık Original Paper 25 October 2013 Pages: 5327 - 5341
Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures Dinesh C. GuptaIdris Hamid Bhat Original Paper 26 October 2013 Pages: 5343 - 5354
A DFT study on the thermal cracking of JP-10 Lei YueHu-Jun XieWen-Jun Fang Original Paper 27 October 2013 Pages: 5355 - 5365
A theoretical study on 1,5-diazido-3-nitrazapentane (DANP) and 1,7-diazido-2,4,6-trinitrazaheptane (DATNH): molecular and crystal structures, thermodynamic and detonation properties, and pyrolysis mechanism Junqing YangFang WangXuedong Gong Original Paper 27 October 2013 Pages: 5367 - 5376
Theoretical investigation on the mechanism and kinetics of the ring-opening polymerization of ε-caprolactone initiated by tin(II) alkoxides Chanchai SattayanonNawee KungwanSiriporn Jungsuttiwong Original Paper 31 October 2013 Pages: 5377 - 5385
Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2) Tian LuFeiwu Chen Original Paper 01 November 2013 Pages: 5387 - 5395
A study of the solvent effect on the morphology of RDX crystal by molecular modeling method Gang ChenMingzhu XiaXuedong Gong Original Paper 06 November 2013 Pages: 5397 - 5406
Mechanistic investigation of methanol to propene conversion catalyzed by H-beta zeolite: a two-layer ONIOM study Yingxin SunSheng Han Original Paper 06 November 2013 Pages: 5407 - 5422
Random sequential adsorption of trimers and hexamers Michał CieślaJakub Barbasz Original Paper Open access 06 November 2013 Pages: 5423 - 5427
Mechanisms on electrical breakdown strength increment of polyethylene by aromatic carbonyl compounds addition: a theoretical study Hui ZhangYan ShangZesheng Li Original Paper 06 November 2013 Pages: 5429 - 5438
An assessment of DFT methods for predicting the thermochemistry of ion-molecule reactions of group 14 elements (Si, Ge, Sn) Igor S. IgnatyevManuel MontejoJuan Jesús López González Original Paper 08 November 2013 Pages: 5439 - 5444
Modeling the scavenging activity of ellagic acid and its methyl derivatives towards hydroxyl, methoxy, and nitrogen dioxide radicals Manish Kumar TiwariPhool Chand Mishra Original Paper 08 November 2013 Pages: 5445 - 5456
Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis Carlos E. P. BernardoNicholas P. BaumanPedro J. Silva Original Paper 13 November 2013 Pages: 5457 - 5467
A refined parameterization of the analytical Cd–Zn–Te bond-order potential Donald K. WardXiaowang ZhouF. Patrick Doty Original Paper 13 November 2013 Pages: 5469 - 5477
Computational investigation on redox-switchable nonlinear optical properties of a series of polycyclic p-quinodimethane molecules Yong-Qing QiuWen-Yong WangPeng-Jun Liu Original Paper Open access 17 November 2013 Pages: 5479 - 5487
Some insights into the binding mechanism of the GABAA receptor: a combined docking and MM-GBSA study Hong-Bo XieYu ShaMao-Sheng Cheng Original Paper 17 November 2013 Pages: 5489 - 5500
A density functional theory study on peptide bond cleavage at aspartic residues: direct vs cyclic intermediate hydrolysis Wichien Sang-aroonVittaya AmornkitbamrungVithaya Ruangpornvisuti Original Paper 17 November 2013 Pages: 5501 - 5513
A density functional theory study on oxygen reduction reaction on nitrogen-doped graphene Jing ZhangZhijian WangZhenping Zhu Original Paper 17 November 2013 Pages: 5515 - 5521
A theoretical study on the hydrogen adducts of diamidocarbenes and diaminocarbenes Chin Hung Lai Original Paper 19 November 2013 Pages: 5523 - 5532
Structure of Patt1 human proapoptotic histone acetyltransferase Roch Paweł JędrzejewskiRajmund Kaźmierkiewicz Original Paper Open access 19 November 2013 Pages: 5533 - 5538
Molecular dynamics approach to investigate the coupling of the hydrophilic–lipophilic balance with the configuration distribution function in biosurfactant-based emulsions Melissa Álvarez VanegasAngie Macías LozanoAndrés Fernando González Barrios Original Paper 19 November 2013 Pages: 5539 - 5543
QM-MM simulations on p53-DNA complex: a study of hot spot and rescue mutants Shruti KoulgiArchana AchalereRajendra Joshi Original Paper 21 November 2013 Pages: 5545 - 5559
Theoretical studies of the interaction between influenza virus hemagglutinin and its small molecule ligands Deshou SongHanhong XuShuwen Liu Original Paper 21 November 2013 Pages: 5561 - 5568
Structures, spectroscopic and thermodynamic properties of U2On (n = 0 ∼ 2, 4) molecules: a density functional theory study Peng LiWen-Xia NiuGan Li Original Paper 21 November 2013 Pages: 5569 - 5577
From pure C36 fullerene to cagelike nanocluster: a density functional study Shu-Wei TangFeng-Di WangRong-Shun Wang Original Paper 22 November 2013 Pages: 5579 - 5586
In-silico screening of cancer associated mutation on PLK1 protein and its structural consequences Balu KamarajVidya RajendranRituraj Purohit Original Paper 23 November 2013 Pages: 5587 - 5599
(Super)alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@P4 and M@C3H6 (M=Li, Na, K and Li3O) Xingang ZhaoGuangtao YuMin Niu Original Paper 24 November 2013 Pages: 5601 - 5610
Molecular interactions of alcohols with zeolite BEA and MOR frameworks Kai StückenschneiderJuliane MerzGerhard Schembecker Original Paper 24 November 2013 Pages: 5611 - 5624
Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects Mehdi D. EsrailiFariba Mohammadian-SabetMohammad Solimannejad Original Paper 27 October 2013 Pages: 5625 - 5632
Erratum to: Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects Mehdi D. EsrafiliFariba Mohammadian-SabetMohammad Solimannejad Erratum 16 November 2013 Pages: 5633 - 5633