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[会议论文] 作者：Donald G.Truhlar,Haoyu S.Yu,Xiao He,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
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[会议论文] 作者：Haoyu S.Yu,Xiao He,Donald G.Truhlar,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
The accuracy of Kohn-Sham density functional theory depends on the exchangecorrelation functional.Local functionals(depending on only the density(ρ),density gradient(grad),and possibly kinetic energy...
[会议论文] 作者：Bo Long,Junwei Lucas Bao,Donald G.Truhlar,
来源：第十三届全国量子化学会议 年份：2017
Although some previous theoretical investigations of atmospheric reactions have produced rate constants in good agreement with experimental results,1,2 these theoretical results may be unreliable for...
Kinetics of OH+ketohydroperoxides in the low-temperature oxidation of n-pentane:Multi-path variation
[会议论文] 作者：Lili Xing,Donald G.Truhlar,Junwei Lucas Bao,Feng Zhang,
来源：第十三届全国量子化学会议 年份：2017
Ketohydroperoxides(KHP)are important intermediates in the low-temperature oxidation of n-alkanes,and their fate has an important effect on low-temperature-o...
Kinetics of OH+ketohydroperoxides in the low-temperature oxidation of n-pentane:Multi-path variation
[会议论文] 作者：Lili Xing,Junwei Lucas Bao,Feng Zhang,Donald G.Truhlar,
来源：第十三届全国量子化学会议 年份：2017
Ketohydroperoxides(KHP)are important intermediates in the low-temperature oxidation of n-alkanes,and their fate has an important effect on low-temperature-oxidation reactivity [1]....
[会议论文] 作者：许雪飞,郑晶晶,阳科,Donald G.Truhlar,
来源：中国化学会第30届学术年会 年份：2016
生命的基本组成单元核酸碱基和氨基酸等分子自身具有一定的光稳定特性，使之可以对抗一定程度的UV辐射。其机制在于此类分子的激发态可通过超快的非辐射弛豫通道迅速返回到分子的基态。苯酚分子作为氨基酸分子酪氨酸的模型分子，其光解离生成H原子和苯氧自由基的非......
[会议论文] 作者：Ying Wang,Xinsheng Jin,Haoyu S.Yu,Donald G.Truhlar,Xiao He,
来源：第十三届全国量子化学会议 年份：2017
M06-L has proven to be one of the most accurate local functionals currently available,but it has room for improvement with regard to numerical stability and...
[会议论文] 作者：Junwei Lucas Bao,Rubén Meana Pa(n)eda,Donald G.Truhlar,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
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[会议论文] 作者：Junwei Lucas Bao,Rubén Meana Pa(n)eda,Donald G.Truhlar,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
Fossil fuels are nonrenewable,and there is considerable effort to develop alternatives for petroleum-derived fuels....
[会议论文] 作者：陈俊超,吴新平,Donald G.Truhlar,Clare P.Grey,彭路明,
来源：第二十届全国波谱学学术年会 年份：2018
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[会议论文] 作者：Wei Lin,Zoltan Varga,Luke Fiedler,Jingjing Zheng,Ruben Meana-Paneda,Donald G.Truhlar,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
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