Density Functional Theory: Development and Applications
type: CreativeWork
description: We describe the utility of Density Functional Theory (DFT) to explain phenomena of practical interest in Part I and embark upon further development of this powerful method in Part II. Specifically, we show that DFT can be used to predict enantioselectivities and regioselectivities (Chapters 3 and 5) and the effect of mutation on catalysis of enzymes (Chapter 4). We then extend upon a previously developed DFT functional, making it applicable to both the treatment of barrier heights and transition states (Chapter 7) and then proceed to make it continuous and capable of treating an entire reaction coordinate (Chapter 8).
abstract: We describe the utility of Density Functional Theory (DFT) to explain phenomena of practical interest in Part I and embark upon further development of this powerful method in Part II. Specifically, we show that DFT can be used to predict enantioselectivities and regioselectivities (Chapters 3 and 5) and the effect of mutation on catalysis of enzymes (Chapter 4). We then extend upon a previously developed DFT functional, making it applicable to both the treatment of barrier heights and transition states (Chapter 7) and then proceed to make it continuous and capable of treating an entire reaction coordinate (Chapter 8).
author: Hall, Michelle Lynn
language: English
keywords: Chemistry, Computer science, Enantioselective catalysis, Mutation, Catalysis, Enzymes
date published: 2012
date modified: 2026-07-24T01:44:16Z
provider: Columbia University
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: Columbia University

PropertyValue
property ID: DOI
value: 10.7916/D8Z89KCV