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:3/20/2017)... , March 20, 2017 At this year,s CeBIT ... -based biometrics manufacturer DERMALOG. The Chancellor came to the DERMALOG stand together ... is this year,s CeBIT partner country. At the largest German biometrics company ... use: fingerprint, face and iris recognition as well as DERMALOG´s multi-biometrics system.   ... ...
(Date:3/16/2017)... March 16, 2017 CeBIT 2017 - Against identity fraud with DERMALOG ... ... Used combined in one project, multi-biometric solutions provide a crucial contribution ... Used combined in one ... ...
(Date:3/9/2017)... Australia , March 9, 2017 ... the prestigious World Lung Imaging Workshop at the University ... , was invited to deliver the latest data to ... globally recognised event brings together leaders at the forefront ... developments in lung imaging. "The quality ...
Breaking Biology News(10 mins):
(Date:3/27/2017)... DIEGO , March 27, 2017  Trovagene, Inc. ... that its Chief Executive Officer, Bill Welch , ... April 4, 2017 at 9:00 AM EDT at the ... .  Bill Welch, and Chief Scientific Officer, Mark ... with investors during the conference.   The presentation ...
(Date:3/24/2017)... 24, 2017 MiMedx Group, Inc. (NASDAQ: MDXG), ... placental tissue allografts and patent-protected processes to develop and ... healthcare, announced today  that it will present at the ... , NY.  Parker H. "Pete" Petit, Chairman and CEO, ... Christopher M. Cashman , EVP and Chief Commercialization Officer, ...
(Date:3/24/2017)... 2017 Sinovac Biotech Ltd. ("Sinovac" or the "Company") (NASDAQ: ... , today announced that its board of directors has amended ... plan from March 27, 2017 to March 27, 2018. The amendment was ... Sinovac Biotech Ltd. ... Sinovac Biotech Ltd. is a China ...
(Date:3/24/2017)... 24, 2017 Agenus Inc. (NASDAQ: AGEN), an ... and cancer vaccines, today announced participation at the following ... William Blair and Maidstone Life Sciences conference "Cancer Immunotherapy ... New York, NY . Agenus will ... at 9:40 am: Robert B. Stein , M.D., ...
Breaking Biology Technology: