Hydrogen bonding in complex systems: Shortcomings and Solutions

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户：fancyyeast1

【摘要】

：

【作者】

：

Sotiris S.Xantheas

【机构】

：

Physical Sciences Division, Pacific Northwest National Laboratory,902 Battelle Boulevard, P.O.Box 99

【出处】

：

International Conference on Theoretical and High Performance

【发表日期】

：

2013年4期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　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 structure and dynamics of the fleeting hydrogen bonding network in complex systems curently represents a significant challenge.I will present recent efforts towards achieving a quantitative description of the structure, energetics and dynamics of this network in systems of increasing complexity such as in guest/host inclusion compounds, aqueous solutions and systems of biological significance.

其他文献

Electrospun Phosphorus/Nitrogen Co-doped Carbon Nanofibers as a Superior Anode for Lithium Ion Batte

Graphite is the most commonly used anode material for lithium ion batteries.However, the commercial graphite anodes have several obvious disadvantages such as low theoretical specific capacity (372 mA

会议

Amphiphilic Triblock Terpolymers Consisting of Poly(n-hexyl isocyanate) and Poly(ethylene glycol): P

Amphiphilic triblock terpolymers, poly(n-hexyl isocyanate)-b-poly(ethylene glycol)-b-poly(n-hexyl isocyanate) (defined as PHIC-b-PEG-b-PHIC) was synthesized by using CpTiCl2-PEG-CpTiCl2 as macromolecu

会议

The mineralization of hydroxyapatite on chitosan scaffolds under electric field

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

会议

Preparation of Polysiloxane elastomers with Excellent Low-temperature Resistance by Altering Side Gr

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

会议

Stabilization of blue phase from hydrogen-bonded bent-shaped and T-shaped molecules featuring a bran

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

会议

Convenient generation of QD-incorporated photonic crystal beads for multiplex bioassays

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

会议

Towards understanding the solution dynamics using the combination of computer simulation and spectro

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

会议

A generalized electrodynamics model for the surface enhanced Raman scattering and enhanced/quenched

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

会议

Application of Coupled-Cluster methods to describe the excited states of the building blocks of DNA

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,

会议

DNAexcited statesCoupled-Cluster methods

Development of ABEEMσΠ Fluctuating Charge Polarizable Force Field - Valence State Parameters of All

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

会议

Hydrogen bonding in complex systems: Shortcomings and Solutions

与本文相关的学术论文