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A-priori calculations of the free energy of formation from solution of polymorphic self-assembled mo
[会议论文] 作者：Jeffrey R.Reimers,
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：Jeffrey R.Reimers,
来源：第四届国际分子模拟大会(The International Conference on Molecular Simula 年份：2016
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A-priori calculations of the free energy of formation from solution of polymorphic self-assembled mo
[会议论文] 作者：Jeffrey R.Reimers,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
Dispersion-corrected density-functional(DFT) theory coupled with dispersioncorrected self-consistent reaction field(SCRF) methods for treating solvation are shown to adequately describe the free-energ...
[期刊论文] 作者：杨竣皓,Daniel S.KOSOV,Jeffrey R.REIMERS,
来源：深圳大学学报（理工版） 年份：2021
为揭示硅-硫分子结的微观结构与电学输运性质的依赖关系,基于密度泛函理论结合非平衡格林函数方法,研究硅-1,6-己二硫醇-硅分子器件的结构及电子输运性质,分析该器件的零偏压电导以及电子透射谱.采用Gaussian 16软件包优化硅-1,6-己二硫醇-硅的原子团簇结构,从......
Gold surfaces and nanoparticles are protected by Au(0)-thiyl species and are destroyed when Au(I)-th
[会议论文] 作者：Jeffrey R.Reimers,Michael J.Ford,Arnab Halder,Jens Ulstrup,Noel S.Hush,
来源：第四届国际分子模拟大会(The International Conference on Molecular Simula 年份：2016
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