Navigation Links
Computational actinide chemistry: Are we there yet?
Date:8/21/2007

BOSTON Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and physical properties of actinide compounds and materials using first principle theory. Computational actinide chemistry may bring that goal closer to achievement.

PNNL scientist Jun Li will provide an overview of developments in computational actinide chemistry at the national meeting of the American Chemical Society.

Progress in relativistic quantum chemistry, computer hardware and computational chemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry.

These discoveries will have deep impact for heavy-element science and will greatly improve the fundamental understanding of actinides essential to develop advanced nuclear energy systems, atomic weapons and environmental remediation technologies, Li said. Lis presentation will focus on applications of relativistic ab initio and density functional theory (DFT) methodologies to actinide complexes. Special emphasis will be given to applications of DFT methods to the geometries, electronic structures, spectroscopy and excited-state properties of various actinide compounds, from small actinide-containing molecules to large organoactinide systems.

Researchers are identifying molecules such as the so-called Klaui ligand that can effectively extract uranium and other actinides from their natural environment.


'/>"/>
Contact: Geoff Harvey
geoffrey.harvey@pnl.gov
509-372-6083
DOE/Pacific Northwest National Laboratory
Source:Eurekalert

Page: 1

Related biology news :

1. Supercomputer Dedicated To Bioengineering, Computational Biology Installed
2. Institute for Systems Biology Symposium Addresses Need for Better Computational Tools
3. Computational Method Speeds Mapping of Cell Signaling Networks
4. Computational verification of protein-protein interactions by orthologous co-expression
5. Computational Tool Predicts How Drugs Work In Cells, Advancing Efforts To Design Better Medicines
6. Largest computational biology simulation mimics life’s most essential nanomachine
7. Computational model simulates AZT metabolism in mitochondria
8. Computational analysis shows that plant hormones often go it alone
9. Supercomputing equipment to advance the frontiers of computational biology
10. Brains response to visual stimuli helps us to focus on what we should see, rather than all there is to see
11. Did feathered dinosaurs exist?
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:4/14/2016)... Israel , April 14, 2016 ... Authentication and Malware Detection, today announced the appointment of ... assumed the new role. Goldwerger,s leadership appointment ... on the heels of the deployment of its platform ... BioCatch,s behavioral biometric technology, which discerns unique cognitive and ...
(Date:3/29/2016)... BOCA RATON, Florida , March 29, 2016 /PRNewswire/ ... ("LegacyXChange" or the "Company") LegacyXChange "LEGX" and SelectaDNA/CSI Protect ... Synthetic DNA in ink used in a variety of ... preventing theft. Buyers of originally created collectibles from athletes ... authenticity through forensic analysis of the DNA. ...
(Date:3/21/2016)... 22, 2016 Unique technology ... for superior security   Xura, ... of secure digital communications services, today announced it is ... offer enterprise customers, particularly those in the Financial Services ... voice authentication within a mobile app, alongside, and in ...
Breaking Biology News(10 mins):
(Date:5/4/2016)... ... May 04, 2016 , ... ... in biotechnology to help treat hormonal and stress related hair loss. With patent-pending ... the hearts of key opinion leaders in the medical and salon channels nationwide. ...
(Date:5/3/2016)... ... May 03, 2016 , ... Flagship ... Dr. Nancy Gillett to its Board of Directors. Dr. Gillett recently retired from ... Executive Vice President and Chief Scientific Officer. A board-certified veterinary pathologist, Dr. Gillett ...
(Date:5/3/2016)... New York, NY (PRWEB) , ... May 03, 2016 , ... ... Lenox Hill Hospital , for definitive prostate cancer treatment, patients traditionally had two main ... an appropriate treatment plan would be made. , New technology has enabled doctors ...
(Date:5/2/2016)... ... May 02, 2016 , ... F.E.E.D. Co., the Feline ... their revolutionary, veterinarian-designed product for indoor cats. The NoBowl Feeding System replaces the ... food the way nature intended. NoBowls make cats happy and healthy. , Since ...
Breaking Biology Technology: