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Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect Irina PiyanzinaBenoit MinisiniJean-François Bardeau Original Paper 03 February 2015 Article: 34
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Anisotropy and roughness of the solid-liquid interface of BCC Fe Yongli SunYongquan WuJunjiang Xiao Original Paper 31 January 2015 Article: 32
Study on wrinkling in graphene under gradient shear by molecular dynamics simulation Jianzhang HuangQiang Han Original Paper 31 January 2015 Article: 31
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First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications Mazmira MohamadRashid AhmedSouraya Goumri-Said Original Paper 29 January 2015 Article: 27
Theoretical study of the stabilities and detonation performance of 5-nitro-3-trinitromethyl-1H-1,2,4-triazole and its derivatives Xueli ZhangXuedong Gong Original Paper 29 January 2015 Article: 26
Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume Peter PolitzerJane S. Murray Original Paper 29 January 2015 Article: 25
Atomistic insights into the lung cancer-associated L755P mutation in HER2 resistance to lapatinib: a molecular dynamics study Bei YangHaiping ZhangHao Wang Original Paper 27 January 2015 Article: 24
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Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages Shengxian XuJinglan WangYibo Wang Original Paper 27 January 2015 Article: 22
Theoretical predictions of thermodynamic parameters of adsorption of nitrogen containing environmental contaminants on kaolinite Andrea Michalkova ScottElizabeth A. BurnsFrances C. Hill Original Paper 27 January 2015 Article: 21
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