Athlete Social Support Network Modeling Based on Modern Valence Bond Theory

A chemist's guide to valence bond theory

Essay Valence Bond Theory for Chemical Dynamics

This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential...

Brønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective.

Room temperature ionic liquids (ILs), especially protic ionic liquids (PILs), are used in many areas of the chemical sciences. Ionicity, the extent of proton transfer, is a key parameter which determines many physicochemical properties and in turn the suitability of PILs for various applications. The spectrum of computational chemistry techniques applied to investigate ionic liquids includes cl...

Theory of Valence-bond Lattice on Spin Lattices*

Quantum spin-lattice systems in low dimensions exhibit a variety of interesting zero-temperature phases, some of which show non-classical (i.e., non-magnetic) long-range orders, such as dimer or trimer valence-bond order. These symmetry-breaking systems with localized valence bonds are referred to as valence-bond lattices (VBL) in this article. A review of our systematic microscopic formalism b...

"Social" Network of Isomers Based on Bond Count Distance: Algorithms

This paper introduces the concept of an isomer network based on the reaction step counts between pairs of isomers as an alternative means to view and analyze isomer space. The computation of isomer networks is computationally expensive with respect to both run time and memory. Accordingly, this paper focuses on the design of algorithms to compute isomer networks and their analysis on structural...