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国家自然科学基金(91027044)

作品数:6 被引量:9H指数:2
相关作者:徐昕张颖吴安安周余伟吴剑鸣更多>>
相关机构:复旦大学厦门大学更多>>
发文基金:国家自然科学基金国家重点基础研究发展计划上海市教育委员会重点学科基金更多>>
相关领域:理学更多>>

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6 条 记 录,以下是 1-6
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Two-dimensional Grid-type Zinc(Ⅱ) Coordination Polymer Constructed by a New Aromatic Carboxylate Ligand
2012年
A new aromatic carboxylate ligand,namely 5-(pyrrolidin-1-yl)-1,3-benzenedicar-boxylic acid(H2pybdc),was synthesized and characterized by FT-IR and single-crystal X-ray diffraction analysis.It crystallizes in triclinic system,P1 space group with a = 10.05(5) ,b = 11.53(5),c = 12.92(6) ,α = 112.11(6)°,β = 92.79(7)°,γ = 102.98(7)°,V = 1337.113,Z = 4,Mr = 253.25,Dc = 1.258 g.cm-3,μ = 0.099 mm-1,F(000) = 536,the final R = 0.0822 and wR = 0.2575 for 1893 observed reflections(I 2σ(I)).Based on it,a two-dimensional grid-type Zn(Ⅱ) coordina-tion polymer of {[Zn(pybdc)(bpy)(H2O)].2H2O.0.5CH3OH}n(1) was solvothermally synthesized,which crystallizes in triclinic,space group P1 with a = 10.218(5) ?,b = 11.176(5) ,c =11.350(5) ,α = 95.855(5)°,β = 94.248(5)°,γ = 101.421(5)°,V = 1257.9(2) 3,Z = 2,Mr = 524.84,Dc = 1.386 g.cm-3,μ = 1.024 mm-1,F(000) = 546,the final R = 0.0635 and wR = 0.1879 for 3913 observed reflections(I 2σ(I)).
杨淼何鸿洁翟夫朋刘小锋翁林红周亚明
RRS-PBC: a molecular approach for periodic systems被引量:1
2014年
Technically, when dealing with a perfect crystal, methods (PBC) in conjunction with plane-wave basis sets are widely in k-(reciprocal) space that impose periodic boundary conditions used. Chemists, however, tend to think of a solid as a giant mole- cule, which offers a molecular way to describe a solid by using a finite cluster model (FCM). However, FCM may fail to sim- ulate a perfect crystal due to its inevitable boundary effects. We propose an RRS-PBC method that extracts the k-space infor- mation of a perfect crystalline solid out of a reduced real space (RRS) of an FCM. We show that the inevitable boundary effects in an FCM are eliminated naturally to achieve converged high-quality band structures.
ZHANG Igor YingJIANG JunGAO BinXU XinLUO Yi
XYG3型双杂化密度泛函方法新进展:从能量到能量的解析梯度被引量:2
2013年
本文回顾了现代密度泛函理论的基础,着重评述了XYG3型双杂化(XYG3 type of doubly hybrid,xDH)泛函的最新进展,解析能量梯度的实现.XYG3是首个依照绝热途径理论建立的双杂化泛函,在具体实现上具有独特的构架.该类型泛函利用常用泛函(如B3LYP或PBE0等)作母泛函来进行自洽计算,以期获得更好的密度和轨道,然后将所得到的轨道和密度信息带入到xDH泛函中以得到最终能量.由于自洽泛函和最终能量泛函不同,因而在计算解析能量梯度时需要求解耦合微扰Kohn-Sham方程.在此基础上,还评述了xDH泛函在能量,尤其是构型优化方面的具体表现.测试的构型集包括以共价键键合的分子和非键相互作用体系的平衡结构,以及反应过渡态结构.结果表明,xDH双杂化泛函总体上给出了比母泛函更好的能量和几何构型.
苏乃强徐昕
关键词:密度泛函几何构型B3LYP
新一代密度泛函方法XYG3被引量:5
2012年
大量的应用研究测试表明,以B3LYP为代表的传统密度泛函方法在反应能垒以及非键相互作用等重要性质的预测上存在困难,并且预测精度随研究体系的增大而不断变差。开发越来越精确的交换相关泛函是现代密度泛函理论发展的主线。近年来,引入未占轨道信息的新一代双杂化密度泛函方法的研究受到越来越多的关注。本篇综述回顾了这一领域已取得的一些进展;推导了双杂化泛函方法在Kohn-Sham密度泛函理论框架下的理论基础;依据各自特点,将现已提出的双杂化泛函划分为三种类别。本文着重测评了以XYG3为代表的一类双杂化泛函的表现。最后,就双杂化泛函的未来发展方向,提出了一些设想与建议。
张颖徐昕
关键词:密度泛函理论
Theoretical Analysis of an Anion-πComplex:I-·C6F6
2020年
Recently,AnstÖter and co-workers[J.Am.Chem.Soc.141,6132(2019)]have provided the first photoelectron spectroscopic determination of the anion-πbond strength(De)using iodide-hexafluorobenzene(I-·C6F6)as the archetypical system.In combination with an equation-of-motion coupled cluster theory,namely EOM-IP-CCSD(d T),using Dunning’s aug-cc-p VDZ(a VDZ)basis set,Dein I-·C6F6 was found to be-0.53 e V with an uncertainty less than±0.03 e V.The interaction was claimed to arise for a large part from correlation forces(41%)with only a 23%contribution from electrostatic forces.In the present work,we performed the coupled-cluster with single and double and perturbative triple excitations,CCSD(T),calculations.We found that CCSD(T)/a VDZ can have an uncertainty up to 0.113 e V due to the basis set incompleteness.Our calculations disclosed that the previous calculations on the electrostatic contribution are concealed by the contributions from the exchange and Pauli repulsion.The electrostatic contribution is actually determinant,being more than double of the correlation contribution in the I-·C6F6 complex at the equilibrium binding distance.
Zhang-yun LiuZheng ChenXin Xu
关键词:OEECCSD(T)
Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various Interaction Modes of Benzene Dimer被引量:1
2011年
Benzene dimer (bz2) is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD(T) for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.
周余伟张颖吴剑鸣吴安安徐昕
关键词:DISPERSION
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