2. 您的位置
3. 首页
4. 会议论文
5. Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-phase Systems with the Ge

Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-phase Systems with the Ge

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：a7281423

【摘 要】

：

The generalized energy-based fragmentation(GEBF)method is extended to allow calculations of NMR chemical shifts of macromolecular and condensed-phase systems feasible at a low computational cost.

【作 者】

：

Dongbo Zhao Ruiheng Song Wei Li Hao Dong Jing Ma Shuhua Li 

【机 构】

：

Institute of Theoretical and Computational Chemistry,Nanjing University,210023,P.R.China;Kuang Yamin

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

【关键词】

：

Chemical Shift Macromolecular Condensed Phase Generalized Energy-based Fragmenta 

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

　　The generalized energy-based fragmentation(GEBF)method is extended to allow calculations of NMR chemical shifts of macromolecular and condensed-phase systems feasible at a low computational cost.

其他文献

Theoretical Studies on Antitumor and DNA-cleavage Mechanisms of Copper(Ⅱ)Complexes

Exploring novel anticancer drugs with high efficacy and less toxicity has attracted much attention in the past few decades 1.Here,we select the experimentally reported Cu(Ⅱ)complexes 2 [Cu(bimda)(diim

会议

DNA cleavageRedox potentialReorganization energy

Theoretical Study on the Effect of “Heavy-atom Substitution” and “Aromatic Substitution” on Donor-Ac

Donor-Acceptor organic copolymer is the third generation of organic semiconductors,which has a mobility comparable to that of inorganic semiconductors.

会议

Blue phosphorescent platinum(Ⅱ)complexes with phenylene-bridged pincer ligands:a theoretical insight

The electronic structures and photophysical properties of a series of blue phosphorescent heteroleptic platinum complexes with phenylene-bridged pincer ligands have been investigated theoretically.

会议

phosphorescencespin-orbit coupling

Theoretical Studies on the Nonlinear Optical Properties of Hybrid Carbon Nanotubes with the Triangul

Based on the ab initio calculations,we first investigated the nonlinear optical(NLO)properties of the doped carbon nanotube(CNT)systems with the triangular BN nanodot.

会议

NLO propertyTriangular BN nanodotCarbon nanotubeThe first hyperpolarizability

杂化集成机器学习在化学数据库中的应用

机器学习方法是人工智能目前最活跃的一个分支，它的应用也越来越广泛。在计算化学领域应用机器学习方法可以用来设计具有良好活性的分子结构、改进算法、拟合参数等。

会议

集成机器学习化学数据库回归模型预测精度

Theoretical method and mechanism study of potential energy surface of solid to solid phase transitio

Phase transition is the important part of material science research,which occurs throughout the microscopic to macroscopic world and has a significant effect on the properties and applications of mate

会议

BAR-based Optimum Adaptive Sampling Regime for Variance Minimization for Alchemical Transformation

The efficiency of alchemical free energy simulation with staging strategy is improved by adaptively manipulating the significance of each ensemble followed by importance sampling.

会议

Interaction Entropy for protein-ligand hot spot predicition

The theoretical calculation of protein-ligand binding free energy is a grand challenge in computational biology.Accurate prediction of critical residues along with their specific and quantitative cont

会议

interaction entropyhot spotprotein-ligand

ab-initio kinetic Monte Carlo simulation of ZGB model:New methods for overcoming the low-barrier dif

In stochastic simulations,a persistent low barrier can significantly decrease the total accessible simulation time which makes it almost impossible to get the reasonable simulation results.

会议

kinetic Monte CarloCO oxidationtime-scale problem

Equilibrium Shape of Metal Nanoparticles under Reactive Gas Conditions

Characterization and control of the shape of nanoparticles has a primary importance in nanoscience and nanotechnology since most of the physical and chemical properties are shape-dependent.In recent y

会议