Theoretical descriptions of novel triplet germylenes M1-Ge-M2-M3 (M1 = H, Li, Na, K; M2 = Be, Mg, Ca; M3 = H, F, Cl, Br) Mohamad Zaman KassaeeSamaneh Ashenagar Original Paper 06 February 2018 Article: 49
Electronic and optical properties of functionalized zigzag ZnO nanotubes Anurag SrivastavaPriya GuptaSouraya Goumri-Said Original Paper 04 February 2018 Article: 48
DFT studies of hydrocarbon combustion on metal surfaces Mina AryaAli Akbar MirzaeiKim Bolton Original Paper Open access 02 February 2018 Article: 47
Biologically important conformational features of DNA as interpreted by quantum mechanics and molecular mechanics computations of its simple fragments V. PoltevV. M. AnisimovN. A. Polteva Original Paper 01 February 2018 Article: 46
Molecular modeling of immersion optical clearing of biological tissues Kirill V. BerezinKonstantin N. DvoretskiValery V. Tuchin Original Paper 26 January 2018 Article: 45
Theoretical insight into reaction mechanisms of 2,4-dinitroanisole with hydroxyl radicals for advanced oxidation processes Yang ZhouXiaoqiang LiuYuanjie Shu Original Paper 24 January 2018 Article: 44
Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons Ahmet Emin SenturkAhmet Sinan OktemAlp Er S. Konukman Original Paper 19 January 2018 Article: 43
Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity Jorge I. Martínez-ArayaDaniel Glossman-Mitnik Original Paper 18 January 2018 Article: 42