化学偶联中的全局选择规则

The octet rule in chemical space: Generating virtual molecules

We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing approaches, our model is simpler and faster, generates new chemistry and avoids invalid chemistry. Its versatility is illustrated by the correct generation of molecules containing third-row elements and a surprisingly adept handling of complex boron chemistry. Without any empirical parameters, our model is designed to be valid also in unexplored regions of chem…

Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule

Quasi-chemical theory applied to ion hydration combines statistical mechanical theory, electronic structure calculations, and molecular simulation, disciplines which are individually subjects for specialized professional attention. Because it combines activities which are themselves non-trivial, quasi-chemical theory is typically viewed with surprise. Nevertheless, it provides a fully-considered framework for analysis of ion hydration. Furthermore, the initial calculations are indeed simple, successful, and provide new information to long-standing experimental activities such as neutron diffra…

费米黄金定则及其在化学物理中的推广视角

Perspective of Fermi's golden rule and its generalizations in chemical physics

本文回顾费米黄金定则的历史、推导、假设和典型形式，综述其在化学物理中的主要应用，澄清实际应用中的模糊问题，并介绍近期推广和计算方法进展。

Cross-section and selection rules in surface enhanced hyper Raman scattering

The expression for the SEHR cross-section of symmetrical molecules within the framework of the dipole-quadrupole theory is obtained. It is formed by contributions, which depend on various dipole and quadrupole moments. Estimation of the enhancement coefficients for the quadrupole enhancement mechanism in some limited case can achieve the value . It is demonstrated that the contributions follow some selection rules. Qualitative classification of the contributions after the enhancement degree is given.

Dissipation-driven selection in non-equilibrium chemical networks

Life has most likely originated as a consequence of processes taking place in non-equilibrium conditions (\textit{e.g.} in the proximity of deep-sea thermal vents) selecting states of matter that would have been otherwise unfavorable at equilibrium. Here we present a simple chemical network in which the selection of states is driven by the thermodynamic necessity of dissipating heat as rapidly as possible in the presence of a thermal gradient: states participating to faster reactions contribute the most to the dissipation rate, and are the most populated ones in non-equilibrium steady-state co…

中心分子手性的几何方法：手性选择规则

Geometrical approach to central molecular chirality: a chirality selection rule

手性在化学的许多领域中是最重要的，并且自从其被发现以来就被广泛地研究。本文介绍用复数几何方法描述四面体分子的中心手性。根据该表示，对于具有n个手性中心的分子，可以定义手性指数。因此，手性选择规则已被推导出来，它允许表征的分子作为非手性，对映异构体或非对映异构体。