作者
Alexis AA Delgado
发表日期
2022
简介
A majority of the research featured in my dissertation has involved the derivation of direct quantitative measures of intrinsic strength from quantum chemical calculations of molecular systems. In my works I applied Local Vibrational Mode Theory (LVMT) to 1) transform normal modes to local modes, via the elimination of all mode-mode coupling, to obtain local mode force constants (ie direct measures of intrinsic strength), 2) in combination with the Unified Reaction Valley Approach, unravel detailed information about bond breaking/formation processes that occur along a reaction, and 3) decompose individual normal modes into percentages of local mode contributions. This dissertation encompasses interesting and novel insights from both my published and in-progress works based on macro-and micro-molecules in various environments.