【摘 要】
:
Graphene is a superstar in current material science and holds promise for many applications.However, many fundamental issues of graphene are still unclear and require further exploration from the atom
【机 构】
:
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Tech
【出 处】
:
International Conference on Theoretical and High Performance
论文部分内容阅读
Graphene is a superstar in current material science and holds promise for many applications.However, many fundamental issues of graphene are still unclear and require further exploration from the atomistic point of view.In recent years, our group has performed first-principles calculations to investigate the atomic structures, stability, growth behavior, and electronic properties of graphene, hydrogenated graphene, and graphene oxide, with emphasis on the potential technological applications.
其他文献
As the deacetylation product of chitin, chitosan is rich in resources.It has good biocompatibility, biodegradability, low toxicity, antimicrobial resistance and hemostatic effect, these advantages mad
Polysiloxane elastorners show very low glass transition temperature (Tg), but they tend to crystallize and lose elasticity at a temperature far higher than their Tg· This study focused on improving th
Blue phase liquid crystals (BPLCs) have attracted a lot of attentions in the fields of optoelectronic because of their optically exotic structure.However, the narrow temperature range, usually much hi
High-throughput multiplex assays have become increasingly important with the growing demands for molecular biology analysis, disease diagnosis, and drug discovery.One of the most popular ways for a mu
Microscopic solution dynamics is a central topic in the condense matter sciences.Optical spectroscopies play important roles in the investigations in this field.Analysis and understanding of the solut
A generalized electrodynamics model is proposed to describe the enhancement and quenching of fluorescence signal of a dye molecule placed near a metal nanoparticle (NP).Both the size of the Au NPs and
Recent developments in Coupled-Cluster (CC) theory of excited states, which allow the application of these expensive methods for nucleobases and even for their complexes, are overviewed.In particular,
We select the model molecules that cover the most structures which contain transition metal atoms existed in Protein Data Bank (PDB), and optimize some other structures of model molecules at MP2/6-311
Hydrogen bondingis ubiquitous in nature, manifesting its significance in several chemical, transport and biological processes that are essenstial in sustaining life.The accurate description of the str
Theoretical simulations of the dynamics of condensed phase molecular systems are an extremely active area of research nowadays.While classical molecular dynamics simulations are extremely wide spread,