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本工作改进、扩充了Benson-Buss的基团加和法计算有机化合物标准生成焓的方案,完成了化学结构特征的计算机识别,扩充了Benson的碎片库,改良了旁式校正方法,建立了原子属性库、碎片库、环校正库、顺式校正库。将该方法实现成微机上运行的Windows应用软件。对704个化合物的预测值与实验值进行相关性分析,相关性系数为0.975。改进后的Benson法比其它基团加和法有明显的优越性。 相似文献
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高能量密度材料的分子设计 总被引:1,自引:0,他引:1
CERIUS2 program was employed on an Indigo2 SGI workstation to investigate the vacuum and crystal structures of the high energy density materials (HEDM). Over 20 known HEDM were first studied with an emphasis on the enthalpy of formation, optimal lattice forms, crystal lattice energy and crystal density. On the basis of the study, about 20 potential HEDM were designed. 相似文献
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