Nanotechnology Now

Our NanoNews Digest Sponsors

Heifer International

Wikipedia Affiliate Button

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

A toolkit for transformable materials: How to design materials with reprogrammable shape and function January 20th, 2017

Explaining how 2-D materials break at the atomic level January 20th, 2017

New research helps to meet the challenges of nanotechnology: Research helps to make the most of nanoscale catalytic effects for nanotechnology January 20th, 2017

Ultra-precise chip-scale sensor detects unprecedentedly small changes at the nanoscale January 20th, 2017

Materials/Metamaterials

A toolkit for transformable materials: How to design materials with reprogrammable shape and function January 20th, 2017

Explaining how 2-D materials break at the atomic level January 20th, 2017

Chemists Cook up New Nanomaterial and Imaging Method: Nanomaterials can store all kinds of things, including energy, drugs and other cargo January 19th, 2017

Strength of hair inspires new materials for body armor January 18th, 2017

Announcements

A toolkit for transformable materials: How to design materials with reprogrammable shape and function January 20th, 2017

New research helps to meet the challenges of nanotechnology: Research helps to make the most of nanoscale catalytic effects for nanotechnology January 20th, 2017

Ultra-precise chip-scale sensor detects unprecedentedly small changes at the nanoscale January 20th, 2017

Chemists Cook up New Nanomaterial and Imaging Method: Nanomaterials can store all kinds of things, including energy, drugs and other cargo January 19th, 2017

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

A toolkit for transformable materials: How to design materials with reprogrammable shape and function January 20th, 2017

Explaining how 2-D materials break at the atomic level January 20th, 2017

New research helps to meet the challenges of nanotechnology: Research helps to make the most of nanoscale catalytic effects for nanotechnology January 20th, 2017

Ultra-precise chip-scale sensor detects unprecedentedly small changes at the nanoscale January 20th, 2017

Research partnerships

Chemists Cook up New Nanomaterial and Imaging Method: Nanomaterials can store all kinds of things, including energy, drugs and other cargo January 19th, 2017

Chemistry on the edge: Experiments at Berkeley Lab confirm that structural defects at the periphery are key in catalyst function January 13th, 2017

Recreating conditions inside stars with compact lasers: Scientists offer a new path to creating the extreme conditions found in stars, using ultra-short laser pulses irradiating nanowires January 12th, 2017

Zeroing in on the true nature of fluids within nanocapillaries: While exploring the behavior of fluids at the nanoscale, a group of researchers at the French National Center for Scientific Research discovered a peculiar state of fluid mixtures contained in microscopic channels January 11th, 2017

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