1. A method for fast safety screening of explosives in terms of crystal packing and molecular stability

   • Xiaohua Hu
   • Nana Chen
   • Weichen Li

   Original Paper 01 July 2016 Article: 170

   

2. Hydration effect on proton transfer in melamine−cyanuric acid complex

   • Shihai Yan
   • Baotao Kang
   • Lixiang Sun

   Original Paper 28 June 2016 Article: 169

   

3. A comparison of X-ray and calculated structures of the enzyme MTH1

   • Hannah Ryan
   • Megan Carter
   • Sonja B. Braun-Sand

   Original Paper Open access 27 June 2016 Article: 168

   

4. Chalcogen- and halogen-bonds involving SX₂ (X = F, Cl, and Br) with formaldehyde

   • Lixin Mo
   • Yanli Zeng
   • Lingpeng Meng

   Original Paper 24 June 2016 Article: 167

   

5. Effects of CO/CO₂/NO on elemental lead adsorption on carbonaceous surfaces

   • Zhengyang Gao
   • Weijie Yang

   Original Paper 24 June 2016 Article: 166

   

6. Ligand binding to anti-cancer target CD44 investigated by molecular simulations

   • Tin Trung Nguyen
   • Duy Phuoc Tran
   • Mai Suan Li

   Original Paper 24 June 2016 Article: 165

   

7. Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT)

   • Alejandro Morales-Bayuelo

   Original Paper 21 June 2016 Article: 164

   

8. Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase—a potential target to reduce Fusarium head blight disease

   • E. Bresso
   • V. Leroux
   • N. F. Martins

   Original Paper 21 June 2016 Article: 163

   

9. Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene

   • Minhua Zhang
   • Lihang Chen
   • Jing Ma

   Original Paper 21 June 2016 Article: 162

   

10. Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinities

    • Gaoyin Wu
    • Xuejiao J. Gao
    • Xingfa Gao

    Original Paper 18 June 2016 Article: 161

    

11. Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies

    • Saeed Aslanzadeh

    Original Paper 18 June 2016 Article: 160

    

12. Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels

    • Pavlo Demianenko
    • Benoît Minisini
    • Fabienne Poncin-Epaillard

    Original Paper 16 June 2016 Article: 159

    

13. A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study

    • Cem Burak Yildiz
    • Akin Azizoglu

    Original Paper 16 June 2016 Article: 158

    

14. Binuclear rhenium carbonyl nitrosyls related to dicobalt octacarbonyl and their decarbonylation products

    • Bing Xu
    • Qian-Shu Li
    • R. Bruce King

    Original Paper 16 June 2016 Article: 157

    

15. Metal binding mediated conformational change of XPA protein:a potential cytotoxic mechanism of nickel in the nucleotide excision repair

    • Jianping Hu
    • Ziheng Hu
    • Xiang-Qun Xie

    Original Paper 16 June 2016 Article: 156

    

16. Non-bonding interactions and non-covalent delocalization effects play a critical role in the relative stability of group 12 complexes arising from interaction of diethanoldithiocarbamate with the cations of transition metals Zn(II), Cd(II), and Hg(II): a theoretical study

    • Homayoon Bahrami
    • Saeed Farhadi
    • Firouzeh Siadatnasab

    Original Paper 14 June 2016 Article: 155

    

17. Computer-simulation-based selection of optimal monomer for imprinting of tri-O-acetyl adenosine in a polymer matrix: calculations for benzene solution

    • Ya. V. Douhaya
    • V. V. Barkaline
    • A. Tsakalof

    Original Paper 14 June 2016 Article: 154

    

18. Comparative theoretical kinetics and thermodynamics study on high-energy insensitive explosive 1,1-diamino-2,2-dinitroethene synthesis

    • Min-Hsien Liu
    • Chuan-Wen Liu

    Original Paper 10 June 2016 Article: 153

    

19. Theoretical insights into the properties of amino acid ionic liquids in aqueous solution

    • Xueying Zhu
    • Hongqi Ai

    Original Paper 09 June 2016 Article: 152

    

20. Cooperativity of intermolecular hydrogen bonds in microsolvated DMSO and DMF clusters: a DFT, AIM, and NCI analysis

    • Natarajan Sathiyamoorthy Venkataramanan

    Original Paper 08 June 2016 Article: 151

    

21. Theoretical investigation of the addition reaction of the aluminum chlorosilylenoid H₂SiAlCl₃ with ethylene

    • Mingxia Zhang
    • Wenzuo Li
    • Jianbo Cheng

    Original Paper 07 June 2016 Article: 150

    

22. DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd²⁺: NBO, NEDA, and QTAIM analyses

    • R. Behjatmanesh-Ardakani
    • F. Pourroustaei-Ardakani
    • Zahrabatoul Mosapour Kotena

    Original Paper 06 June 2016 Article: 149

    

23. Modeling prepolymerization step of a serotonin imprinted polymer

    • Ersin Gündeğer
    • Cenk Selçuki
    • Burcu Okutucu

    Original Paper 04 June 2016 Article: 148

    

24. Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers

    • Se Won Bae
    • Soo Gyeong Cho

    Original Paper 04 June 2016 Article: 147

    

25. Effects of ionization on stability of 1-methylcytosine — DFT and PCM studies

    • Ewa D. Raczyńska
    • Piotr Michalec
    • Mariusz Sapuła

    Original Paper Open access 03 June 2016 Article: 146