Nanotechnology Now

Our NanoNews Digest Sponsors
Heifer International



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

INRS and ELI deepen strategic partnership to train the next generation in laser science:PhD students will benefit from international mobility and privileged access to cutting-edge infrastructure June 6th, 2025

Electrifying results shed light on graphene foam as a potential material for lab grown cartilage June 6th, 2025

Quantum computers simulate fundamental physics: shedding light on the building blocks of nature June 6th, 2025

A 1960s idea inspires NBI researchers to study hitherto inaccessible quantum states June 6th, 2025

Materials/Metamaterials/Magnetoresistance

Researchers unveil a groundbreaking clay-based solution to capture carbon dioxide and combat climate change June 6th, 2025

A 1960s idea inspires NBI researchers to study hitherto inaccessible quantum states June 6th, 2025

Institute for Nanoscience hosts annual proposal planning meeting May 16th, 2025

Superconductors: Amazingly orderly disorder: A surprising effect was discovered through a collaborative effort by researchers from TU Wien and institutions in Croatia, France, Poland, Singapore, Switzerland, and the US during the investigation of a special material: the atoms are May 14th, 2025

Announcements

INRS and ELI deepen strategic partnership to train the next generation in laser science:PhD students will benefit from international mobility and privileged access to cutting-edge infrastructure June 6th, 2025

Electrifying results shed light on graphene foam as a potential material for lab grown cartilage June 6th, 2025

Quantum computers simulate fundamental physics: shedding light on the building blocks of nature June 6th, 2025

A 1960s idea inspires NBI researchers to study hitherto inaccessible quantum states June 6th, 2025

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

Cambridge chemists discover simple way to build bigger molecules – one carbon at a time June 6th, 2025

Electrifying results shed light on graphene foam as a potential material for lab grown cartilage June 6th, 2025

Quantum computers simulate fundamental physics: shedding light on the building blocks of nature June 6th, 2025

A 1960s idea inspires NBI researchers to study hitherto inaccessible quantum states June 6th, 2025

Research partnerships

INRS and ELI deepen strategic partnership to train the next generation in laser science:PhD students will benefit from international mobility and privileged access to cutting-edge infrastructure June 6th, 2025

Superconductors: Amazingly orderly disorder: A surprising effect was discovered through a collaborative effort by researchers from TU Wien and institutions in Croatia, France, Poland, Singapore, Switzerland, and the US during the investigation of a special material: the atoms are May 14th, 2025

HKU physicists uncover hidden order in the quantum world through deconfined quantum critical points April 25th, 2025

SMART researchers pioneer first-of-its-kind nanosensor for real-time iron detection in plants February 28th, 2025

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




  Premium Products
NanoNews-Custom
Only the news you want to read!
 Learn More
NanoStrategies
Full-service, expert consulting
 Learn More











ASP
Nanotechnology Now Featured Books




NNN

The Hunger Project