Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling–Levy coupling-constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component in the exchange term (exact exchange) plus information about the unoccupied Kohn–Sham orbitals in the correlation part (PT2 double excitation). XYG3 is remarkably accurate for thermochemistry, reaction barrier heights, and nonbond interactions of main group molecules. In addition, the accuracy remains nearly constant with system size

Research on NGOs' Systematic Participation in WTO Affairs

在非政府组织（NGOs）日益成为国际舞台或者说国际法管辖范围下一个重要角色的今天，WTO却对NGOs参与其事务表现出与这种国际大背景及发展趋势不相符的抗拒。是什么样的原因支持着WTO的现有态度？未来WTO是否可能以及应该向NGOs进一步开放？如果答案是肯定的，那么我们该如何来为NGOs的进一步参与构建相应的规则从而为这种参与提供一种制度保障？ 毋庸否认，由于在国际社会中举足轻重的地位，WTO和NGOs分别是当前国际法研究的两个重要对象，本文则试图从NGOs是否应当进一步制度性地参与WTO事务的角度来着手研究，这相对是一个较为新颖的角度。事实上，这个问题的背后隐藏着有关国际法的主体、国际法的正...Nowadays, NGOs increasingly becomes a significant figure in the international arena or to say, under the domination of international law. However, when NGOs tries to participate in the WTO business, it suffers great resistance or unwillingness. Why WTO holds such a closed attitude? In the future, whether WTO may and should become more open to NGOs? If the answer is yes, then how to establish a new...学位：法学博士院系专业：法学院法律系_国际法学(含国际公法、国际私法、国际经济法)学号：1292007015351

Molecular Dynamics Simulation of Structure Phase Transitions in KCaF 3

基于无调节参数的gOrdOn-kIM势和一种检测离子运动的新技术，以kCAf3的分子动力学模拟结果为例，对钙钛矿AbX3的离子分子固体的结构相变作了探讨.包括对阱势、折叠结构、能垒、超离子态、稳定性骨架和离子分子集团bX6的“尺寸”和“形状”.以期对离子分子固体的结构相变有一个基本了解.Based on parameter Free interionic potentials of the Gordon Kim modiFied electron gas Formalism extended to molecular ions, the structure phase transitions in ionic molecular solids of the perovskites ABX 3 are discussed, which take the results of molecular dynamics simulations of KCaF 3 as an example.Those include “double well” potential, “puckered” structure, energy barrier, superionicity, stable Frame and “sizes” and “shapes” of ionic molecular group BX 6.美国ArmyResearchOFFice资助项目;国家自然科学基

′98诺贝尔化学奖简介

1998年10月13日，瑞典皇家科学院宣布：将1998年度诺贝尔化学奖授予两位成就卓著的量子化学家——美国加利福尼亚大学的沃尔特·库恩（WAlTErkOHn，1923年出生）和美国西北大学的约翰·波普尔（JOHnA.POPlE，1925年出生），以奖..

Improving the B3LYP bond energies by using the X1 method

Recently, we proposed the X1 method which combines density functional theory method (B3LYP) with a neural network correction for an accurate yet efficient prediction of heats of formation [J. M. Wu and X. Xu, J. Chem. Phys. 127, 214105 (2007)]. In the present work, we examine the X1 performance to calculate bond energies. We use 32 radicals and 115 molecules to set up 142 bond dissociation reactions. For the total of 147 heats of formations and 142 bond energies, B3LYP leads to mean absolute deviations of 4.54 and 6.26 kcal/mol, respectively, while X1 reduces the corresponding errors to 1.41 and 2.45 kcal/mol. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2998231]NSFC [20525311, 20533030, 20423002, 10774126]; Ministry of Science and Technology [2007CB815206, 2004CB719902

The X1 method for accurate and efficient prediction of heats of formation

We propose the X1 method which combines the density functional theory method with a neural network (NN) correction for an accurate yet efficient prediction of heats of formation. It calculates the final energy by using B3LYP/6-311+G(3df,2p) at the B3LYP/6-311+G(d,p) optimized geometry to obtain the B3LYP standard heats of formation at 298 K with the unscaled zero-point energy and thermal corrections at the latter basis set. The NN parameters cover 15 elements of H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, and Cl. The performance of X1 is close to the Gn theories, giving a mean absolute deviation of 1.43 kcal/mol for the G3/99 set of 223 molecules up to 10 nonhydrogen atoms and 1.48 kcal/mol for the X1/07 set of 393 molecules up to 32 nonhydrogen atoms

“软条款”信用证问题探讨——从某件信用证纠纷案谈起

在国际贸易中,中国外贸公司经常遭遇外国公司开立的包含“软条款“的信用证。目前,学界和实务界虽没有形成关于“软条款“信用证的一致认识,但大量的司法实践证明,信用证中是存在“软条款“的;从法律属性看,信用证中的“软条款“使得信用证受益方的平等地位受到破坏;面对“软条款“信用证,受益人有拒绝的权利

Asymmetrically solvated anion with both kinetic and thermodynamic stabilities: Theoretical studies on the cluster anions (HF)(n)(-) (n=3-6)

At the level of MP2 with the aug-cc-pVDZ and aug-cc-pVTZ basis sets supplemented with diffuse bond functions, the authors searched the potential energy surfaces of (HF)(n)(-) (n=3-6). In accordance with the literature, they found that the symmetrically solvated-electron anion (3(FH){e}) possesses the largest vertical detachment energy (VDE), while the dipole-bound anion ((FH)(3){e}) is the lowest isomer in energy for (HF)(3)(-). Their calculations demonstrated that, with the increase of the cluster size, the asymmetric (FH)(a){e}(HF)(b) cluster is stabilized with a simultaneously increased VDE. Thus they predicted that, for (HF)(6)(-), the (FH)(4){e}(HF)(2) cluster is both kinetically and thermodynamically most stable, possessing the largest VDE and being the global minimum at the same time. (c) 2007 American Institute of Physics

CO_2在金属表面活化的UBI-QEP方法研究

应用 UBI-QEP方法估算了金属表面上形成的活化吸附态 CO- 2 在 Cu(1 1 1 ) ,Pd(1 1 1 ) ,Fe(1 1 1 )和Ni(1 1 1 )表面上的吸附热 ,计算了各种相关反应的活化能垒 .结果表明 ,CO- 2 在 4种过渡金属表面的相对稳定性的顺序为 Fe>Ni>Cu>Pd;在 Fe和 Ni表面上 CO- 2 较易生成 ,且容易进一步发生解离反应 ,在 Fe表面会解离成 C和 O吸附原子 ,而在 Ni表面上解离的最终产物为 CO和 O;在 Cu表面上 ,CO- 2 虽较难形成 ,但其加氢反应的活化能比解离反应低 ,因此加氢反应是其进一步活化的有效模式 ;在 Pd表面上 ,CO- 2 吸附态在能量上很不稳定 ,所以 CO2 在 Pd表面上不容易活

CO_2在金属表面活化的UBI-QEP方法研究

应用 UBI-QEP方法估算了金属表面上形成的活化吸附态 CO- 2 在 Cu(1 1 1 ) ,Pd(1 1 1 ) ,Fe(1 1 1 )和Ni(1 1 1 )表面上的吸附热 ,计算了各种相关反应的活化能垒 .结果表明 ,CO- 2 在 4种过渡金属表面的相对稳定性的顺序为 Fe>Ni>Cu>Pd;在 Fe和 Ni表面上 CO- 2 较易生成 ,且容易进一步发生解离反应 ,在 Fe表面会解离成 C和 O吸附原子 ,而在 Ni表面上解离的最终产物为 CO和 O;在 Cu表面上 ,CO- 2 虽较难形成 ,但其加氢反应的活化能比解离反应低 ,因此加氢反应是其进一步活化的有效模式 ;在 Pd表面上 ,CO- 2 吸附态在能量上很不稳定 ,所以 CO2 在 Pd表面上不容易活