MD simulation study of the diffusion and local structure of n-alkanes in liquid and supercritical methanol at infinite dilution Huajie FengWei GaoLiuping Chen Original Paper 30 May 2017 Article: 195
Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes) Nathalia S. V. BarbosaYong ZhangEdward J. Maginn Original Paper 26 May 2017 Article: 194
QSPR modeling of detonation parameters and sensitivity of some energetic materials: DFT vs. PM3 calculations Jianying ZhangGangling ChenXuedong Gong Original Paper 22 May 2017 Article: 193
Microsolvation effects on the reactivity of oxy-nucleophiles: the case of gas-phase SN2 reactions of YO−(CH3OH) n=1,2 towards CH3Cl Liu Yun-YunQiu Fang-ZhouLau Kai-Chung Original Paper 20 May 2017 Article: 192
Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms Wen-Jie WuWei-Jie ChiZe-Sheng Li Original Paper 17 May 2017 Article: 191
Erratum to: Theoretical study of the H + HCN → H + HNC process Eberth CorreaWashington Barbosa da SilvaAlessandra F. Albernaz Erratum 17 May 2017 Article: 190
Functional annotation of a novel toxin–antitoxin system Xn-RelT of Xenorhabdus nematophila; a combined in silico and in vitro approach Lalit Kumar GautamMohit YadavJitendra Singh Rathore Original Paper 15 May 2017 Article: 189
Theoretical study of noncovalent interactions in XCN···YO2H (X = F, Cl, Br, I; Y = P, As, Sb) complexes Qiang Zhao Original Paper 12 May 2017 Article: 188
DFT study of CO2 and H2O co-adsorption on carbon models of coal surface Zhengyang GaoYi Ding Original Paper 12 May 2017 Article: 187
Comparative theoretical studies of differently bridged nitramino-substituted ditetrazole 2-N-oxides with high detonation performance and an oxygen balance of around zero Qiong WuBo KouWeihua Zhu Original Paper 11 May 2017 Article: 186
Analysis of molecular and (di)atomic dual-descriptor functions and matrices Diego R. AlcobaOfelia B. OñaPatrick Bultinck Original Paper 10 May 2017 Article: 185
A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters Mehmet Ferdi Fellah Original Paper 09 May 2017 Article: 184
Computational dissection of allosteric inhibition of the SH2 domain of Bcr-Abl kinase by the monobody inhibitor AS25 Mingfei JiGuodong ZhengJialin Wang Original Paper 09 May 2017 Article: 183
A novel analytical potential function for dicationic diatomic molecular systems based on deformed exponential function Daniel F. S. MachadoRodrigo A. L. SilvaHeibbe C. B. de Oliveira Original Paper 09 May 2017 Article: 182
DFT computational correlations on conformational barriers of Zn2+ and Ni2+ chiral meso-(α,β-unsaturated)- porphyrins Adrian CalboreanFlorin GraurVasile Bintintan Original Paper 08 May 2017 Article: 181
Stability and electronic properties of praseodymium-doped silicon clusters PrSin (n = 12–21) Yutong FengJucai Yang Original Paper 08 May 2017 Article: 180
Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene Shide HuWeiguo SunYongjian Tang Original Paper 06 May 2017 Article: 179
Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics Miao ZhangNingbo LiaoPing Yang Original Paper 05 May 2017 Article: 178
A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative Xin MaoSufan WangYongjia Shang Original Paper 05 May 2017 Article: 177
APUAMA: a software tool for reaction rate calculations Henrique O. EuclidesPatricia R. P. Barreto Original Paper 05 May 2017 Article: 176
Electronic properties modifications of single-wall boron nitride with lithium atom intercalation S. P. SousaHumberto F. Silva FilhoS. Guerini Original Paper 04 May 2017 Article: 175
Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials Glenn R. Morello Original Paper 02 May 2017 Article: 174
Iterative stochastic subspace self-consistent field method Pierre-François LoosJean-Louis RivailXavier Assfeld Original Paper 02 May 2017 Article: 173