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Viwat Vchirawongkwin. Visualization of vibrational spectra based on expanded moment of inertia tensor. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2019.
Visualization of vibrational spectra based on expanded moment of inertia tensor
Name: Napat Sitthimonchai
Organization :
Chulalongkorn University. Faculty of Science
Name: Viwat Vchirawongkwin
Organization :
Chulalongkorn University. Faculty of Science
Email :
Viwat.V@chula.ac.th
keyword:
Inertia tensor
ThaSH:
Vibrational spectra
Abstract:
Expanded Moment of Inertia Tensor (EMIT) is a non-hessian-based method to evaluate a set of normal modes, utilizing to calculate vibrational spectra from the molecular dynamics simulation data. Unlike the traditional moment of inertia tensor, EMIT method constructs an atomic moment of inertia tensor situated on an individual atom in the molecule. Unfortunately, the results obtained from EMIT are complicated to visualize by naked eyes; a user-friendly visualization program is needed. In this work, we have developed a program called EMIT Studio, written in C and OpenGL Library, to visualize atomic displacement vectors, molecular normal modes, and vibrational spectra. The program helps the users to understand the results obtained from the EMIT calculation effectively. Moreover, the EMIT Studio can be applied to complex and large molecules
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2019
Modified:
2019-10-10
Issued:
2019-10-10
บทความ/Article
application/pdf
BibliograpyCitation :
In Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn. Pure and Applied Chemistry International Conference 2019 (PACCON 2019) (H18-22). Bangkok : Mahidol University
eng
©copyrights King Mongkut's University of Technology North Bangkok
RightsAccess:
ใช้เวลา
-0.967925 วินาที
Napat Sitthimonchai
| Title | Contributor | Type |
|---|---|---|
| Visualization of vibrational spectra based on expanded moment of inertia tensor
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Napat Sitthimonchai;Viwat Vchirawongkwin | บทความ/Article | |
| Visualization of vibrational spectra based on expanded moment of Inertia Tensor
จุฬาลงกรณ์มหาวิทยาลัย Napat Sitthimonchai | Viwat Vchirawongkwin | วิทยานิพนธ์/Thesis |
Viwat Vchirawongkwin
| Title | Contributor | Type |
|---|---|---|
| Ground-state electronic and molecular structures of Fe[subscript 2] Fe[subscript 2][superscript +] Fe[subscript 2][superscript ++] and Fe[subscript 2][superscript -] clusters
จุฬาลงกรณ์มหาวิทยาลัย Viwat Vchirawongkwin | Vudhichai Parasuk | วิทยานิพนธ์/Thesis |
| Visualization of vibrational spectra based on expanded moment of inertia tensor
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Napat Sitthimonchai;Viwat Vchirawongkwin | บทความ/Article |