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 Tehran Researchers Invent Non-Enzyme Sensor to Detect Blood Sugar April 23rd, 2014

Gold nanoparticles help target, quantify breast cancer gene segments in a living cell April 23rd, 2014

Study finds long-term survival of human neural stem cells transplanted into primate brain April 23rd, 2014

High-Performance, Low-Cost Ultracapacitors Built with Graphene and Carbon Nanotubes: Future devices based on technology could bridge gap between batteries and conventional capacitors in portable electronics and hybrid electric vehicles April 23rd, 2014

Materials/Metamaterials

Guo Lab Shows Potential of RNA as Heat-resistant Polymer Material for Nanoarchitectures April 23rd, 2014

Nanomaterial Outsmarts Ions April 22nd, 2014

Thinnest feasible membrane produced April 17th, 2014

INSCX™ exchange to present Exchange trade reporting mechanism for engineered nanomaterials (NMs) to UK regulation agencies, insurers and upstream/downstream users April 17th, 2014

Announcements

Characterizing inkjet inks: Malvern Instruments presents new rheological research April 23rd, 2014

NanoSafe, Inc. announces the addition of the Labconco Protector® Glove Box to its NanoSafe Tested™ registry April 23rd, 2014

Study finds long-term survival of human neural stem cells transplanted into primate brain April 23rd, 2014

High-Performance, Low-Cost Ultracapacitors Built with Graphene and Carbon Nanotubes: Future devices based on technology could bridge gap between batteries and conventional capacitors in portable electronics and hybrid electric vehicles April 23rd, 2014

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

Gold nanoparticles help target, quantify breast cancer gene segments in a living cell April 23rd, 2014

Economics = MC2 -- A portrait of the modern physics startup: Successful companies founded by physicists often break the Silicon Valley model, according to new American Institute of Physics report April 23rd, 2014

Study finds long-term survival of human neural stem cells transplanted into primate brain April 23rd, 2014

High-Performance, Low-Cost Ultracapacitors Built with Graphene and Carbon Nanotubes: Future devices based on technology could bridge gap between batteries and conventional capacitors in portable electronics and hybrid electric vehicles April 23rd, 2014

Research partnerships

University of Waterloo Visits China to Strengthen Bonds With Research Partners April 21st, 2014

Novel stapled peptide nanoparticle combination prevents RSV infection, study finds April 17th, 2014

Scientists Capture Ultrafast Snapshots of Light-Driven Superconductivity: X-rays reveal how rapidly vanishing 'charge stripes' may be behind laser-induced high-temperature superconductivity April 16th, 2014

Scalable CVD process for making 2-D molybdenum diselenide: Rice, NTU scientists unveil CVD production for coveted 2-D semiconductor April 8th, 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