Nanotechnology Now

Our NanoNews Digest Sponsors



Heifer International

Wikipedia Affiliate Button


android tablet pc

Home > Press > Study to predict activation energy of ring opening using B3LYP

Abstract:
Researchers at National Nanotechnology Center (NANOTEC) in Thailand reported the performance of the mixed basis set and the ONIOM methods on the activation energy of the ring opening pericyclic reaction of substituted cyclobutenes in a research publication in the Journal of Molecular Structure: THEOCHEM entitled "Assessment of mixed basis set and ONIOM methods on the activation energy of ring opening reactions of substituted cyclobutenes."

Study to predict activation energy of ring opening using B3LYP

Thailand | Posted on November 12th, 2010

The report indicates that the B3LYP functional is more appropriate for predicting the activation energy of the ring opening reaction than the BB1K and MPWB1K functionals. However, the BB1K and MPWB1K functionals can represent the substituent effect on the activation energy as accurately as the B3LYP functional.

"When assessing the performance of the mixed basis set and the ONIOM methods with references to the experimental data and CBSQB3 results, the computational time was reduced compared to the single basis set calculation while the RMSE changes slightly" said Dr. Yuthana Tantirungrotechai, a researcher at the NANOTEC Nanoscale Simulation Laboratory. "The B3LYP functional performs better than the BB1K and MPWB1K functionals."

Collaborators on this study included the Faculty of Science at Mahidol University, Naresuan University, and Sirindhorn International Institute of Technology in Thailand.

Dr. Yuthana is currently working on the development and application of computational techniques to design nanoscale functional materials.

####

About NANOTEC
Realizing the increasing importance nanotechnology can play in national development, the Royal Thai Government established the National Nanotechnology Center (NANOTEC) in 2003 as a national center under the umbrella of the National Science and Technology Development Agency (NSTDA). NANOTEC is given the tasks of formulating the national nanotechnology strategic plan as a clear and concrete roadmap for nanotechnology development. NANOTEC promotes, supports as well as conducts research and development on nano science and nanotechnology for socio-economic impacts.

For more information, please click here

Contacts:
Media contact:
Ramjitti Indaraprasirt
Manager
International Relations Section
NANOTEC
02-564-7100 ext: 6617

Copyright © NANOTEC

If you have a comment, please Contact us.

Issuers of news releases, not 7th Wave, Inc. or Nanotechnology Now, are solely responsible for the accuracy of the content.

Bookmark:
Delicious Digg Newsvine Google Yahoo Reddit Magnoliacom Furl Facebook

Related News Press

News and information

University of Minnesota engineers make sound loud enough to bend light on a computer chip: Device could improve wireless communications systems November 28th, 2014

Study details laser pulse effects on behavior of electrons November 28th, 2014

Single-atom gold catalysts may offer path to low-cost production of fuel and chemicals November 28th, 2014

Production of Anticancer Drug from Nanofibers in Iran November 28th, 2014

Materials/Metamaterials

'Giant' charge density disturbances discovered in nanomaterials: Juelich researchers amplify Friedel oscillations in thin metallic films November 26th, 2014

Lawrence Livermore researchers develop efficient method to produce nanoporous metals November 25th, 2014

Research yields material made of single-atom layers that snap together like Legos November 25th, 2014

Aromatic food chemistry to the making of copper nanowires November 24th, 2014

Announcements

University of Minnesota engineers make sound loud enough to bend light on a computer chip: Device could improve wireless communications systems November 28th, 2014

Study details laser pulse effects on behavior of electrons November 28th, 2014

Single-atom gold catalysts may offer path to low-cost production of fuel and chemicals November 28th, 2014

Production of Anticancer Drug from Nanofibers in Iran November 28th, 2014

Interviews/Book Reviews/Essays/Reports/Podcasts/Journals/White papers

University of Minnesota engineers make sound loud enough to bend light on a computer chip: Device could improve wireless communications systems November 28th, 2014

Study details laser pulse effects on behavior of electrons November 28th, 2014

Single-atom gold catalysts may offer path to low-cost production of fuel and chemicals November 28th, 2014

Production of Anticancer Drug from Nanofibers in Iran November 28th, 2014

Research partnerships

Study details laser pulse effects on behavior of electrons November 28th, 2014

Single-atom gold catalysts may offer path to low-cost production of fuel and chemicals November 28th, 2014

SEMATECH to Showcase Innovation and Advances in Manufacturing at SEMICON Japan 2014: SEMATECH experts will share the latest techniques, emerging trends and best practices in advanced manufacturing strategies and methodologies November 26th, 2014

The mysterious 'action at a distance' between liquid containers November 26th, 2014

NanoNews-Digest
The latest news from around the world, FREE




  Premium Products
NanoNews-Custom
Only the news you want to read!
 Learn More
NanoTech-Transfer
University Technology Transfer & Patents
 Learn More
NanoStrategies
Full-service, expert consulting
 Learn More












ASP
Nanotechnology Now Featured Books




NNN

The Hunger Project







© Copyright 1999-2014 7th Wave, Inc. All Rights Reserved PRIVACY POLICY :: CONTACT US :: STATS :: SITE MAP :: ADVERTISE