Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type

A classical molecular mechanics force field, able to simulate coordination polymers (CP) based on ruthenium carboxylates (Ru₂(O₂CR_eq)₄L_ax) (eq = equatorial group containing aliphatic chains, L_ax= axial ligand), has been developed. New parameters extracted from experimental data and quantum calculations on short aliphatic chains model systems were included in the generalized AMBER force field. The proposed parametrization was evaluated using model systems with known structure, containing either short or long aliphatic chains; experimental results were reproduced satisfactorily. This modified force field, although in a preliminary stage, could then be applied to long chain liquid crystalline compounds. The resulting atomistic simulations allowed assessing the relative influence of the factors determining the CP conformation, determinant for the physical properties of these materials. © 2013 Wiley Periodicals, Inc.     

The Mechanism of Isomerization Recyclization of Diacetyl Derivatives of Pyridinium Salts

A mechanism has been considered for the recyclization of pyridinium salts using their diacetyl derivatives as an example. The enthalpies of formation of the intermediates were estimated by the molecular mechanics method (MMX88). The nature of the rate-determining step of the reaction is discussed.     

H.264软件解码器的优化

分析了H．264软件解码器的结构，指出了影响速度的瓶颈，并给出了一种优化方案-从程序结构入手，结合MMX^TM技术，对H264软件解码器进行全面的优化。优化后的解码器在P3／800MHz以上的PC机上能够对于CIF格式的H．264序列进行实时解码。     

MMX技术概览及其应用

MMX技术的出现掀起了多媒体计算机产业发展的新浪潮。本文介绍了MMX技术产生的背景，MMX的主要指令及其技术细节。讨论了国内外MMX技术开发利用的现状及其应用前景。     

一种适合多媒体处理的新型芯片

介绍ＭＭＸ技术的基本内容及带有ＭＭＸ技术的微处理器，以ＭＭＸ技术在视频会议系统上的应用为例，侧重分析ＭＭＸ技术给多媒体与通信应用带来的性能改善，并对ＭＭＸ技术的应用及发展前景进行探讨。     

Numerical Studies of Ground State Phase Diagrams for the MMX Chains

Abstract

We study ground state phase diagrams for the MMX chains, using a one-dimensional dimerized 3/4-filled extended Hubbard-Peierls model with site diagonal and off-diagonal electron-lattice interactions. The ground states are obtained mainly in the Hartree-Fock approximation, and their accuracy is checked by the exact diagonalization of small clusters. We find a new phase in addition to frequently considered phases and compare our results with experimental results.     

基于MMX指令实现G.728定点算法优化

ITU-T建议是国际电信联盟于1992年制定的比特率为16kb/s的低延时CELP类语音编码器.G.728AnnexG是其补充定点算法建议.该文首先介绍了G.728定点算法的特点和Intel MMX技术,然后详细讨论了用MMX指令对G.728的LD-CELP定点算法实现优化一些关键技术,最后给出了优化前后算法速度的对比.     

Rationalization of the behavior of M2(CH3CS2)4I (M = Ni,Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations

The electrical conductivities and plausible charge‐ordering states in the room temperature (r.t.) phase for MMX chains [Ni₂(dta)₄I]_∞ and [Pt₂(dta)₄I]_∞ (dta = CH₃CS) have been analyzed with periodic density functional theory (DFT) and correlated ab initio calculations combined with the effective Hamiltonian theory. Periodic DFT calculations show a more delocalized nature of the ground state in [Pt₂(dta)₄I]_∞ compared to [Ni₂(dta)₄I]_∞, which features a rather large energy gap between the occupied and empty bands, and charge polarized dimer units. A larger electrical conductivity for the Pt chain can be expected, especially because the Fermi level lies within a band with contributions from Pt and I orbitals. Electronic structure parameters extracted from ab initio cluster calculations show that the large difference between the observed conductivities at 300 K for Ni and Pt compounds, of 3 orders of magnitude, cannot be explained from the parameters extracted from an embedded M₂(dta)₄I₂ dimer fragment alone. When tetramer fragments are considered, we observe that the interdimer transfer integral (t) between neighboring M₂ units connected by an iodine atom at correlated level is comparable in both chains. On the other hand, the energy to transfer an electron from a dimer to the neighboring one (Coulomb repulsion U) is three times larger in the Ni compound with respect to the Pt chain, in line with the poor conductivity of the former. The electronic structure of the M₄(dta)₈I₃ fragment points to an alternate charge‐polarization state for Ni and an average valence state for Pt when the r.t. X‐ray structure is considered. © 2012 Wiley Periodicals, Inc.     

高速率AVS整数变换的汇编实现与优化

简要介绍了AVS视频编码中耗时较长的整数变换部分,深入分析了不同的算法模式,分别应用MMX,SSE2和侧重乘法操作的SSE2等单指令多数据技术对AVS整数变换的关键算法模块进行优化.实验结果表明:3种优化方法均提高了整数变换的编码速率,性能最优的SSE2优化算法比未优化时的编码速度提高了约6-3倍,单次变换平均时延减少到0.5 ms以内.     

H.263视频编解码系统的软件实现

提出了一个完整的Ｈ．２６３视频编解码系统的软件实现方案．采用多线程技术同时完成编码、解码发送、接收、显示等多个任务,在编码模块中采用汇编语言,提高了执行速度,引入ＭＭＸ技术后,运行速度得到进一步提高．