Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/13419
Title: New computational algorithms and molecular structure studies
Authors: FAN YANPING
Keywords: computational chemistry,new computational algorithm, molecular structure
Issue Date: 24-Sep-2007
Source: FAN YANPING (2007-09-24). New computational algorithms and molecular structure studies. ScholarBank@NUS Repository.
Abstract: Computational chemistry is an independent research area and has become a powerful tool in other research fields, especially chemistry, biology and interdisciplinary subjects. Predicting energy and other related properties of molecular accurately within in a short time period is a rigorous task in computational chemistry. In this thesis, new computational algorithms for predicting energies and evaluating vibrational frequencies for large molecular systems are developed and some interesting molecular structures are well theoretical studied.
URI: http://scholarbank.nus.edu.sg/handle/10635/13419
Appears in Collections:Ph.D Theses (Open)

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
Fan Yanping.pdf3.17 MBAdobe PDF

OPEN

NoneView/Download

Page view(s)

262
checked on Dec 11, 2017

Download(s)

219
checked on Dec 11, 2017

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.