The thermodynamic properties of the reaction of amide and formaldehyde were calculated via B3LYP method when substituent......

用BFDH（Bravais—Friedel—Donnary—Harker）和AE（AttachmentEnergy）模型预测了α晶形黑索今（α-RDX）的晶体形貌。结果表明，形态学上重要......