Latest Theoretical chemistry Stories

Light Shed On Crystal Structure Solution With Hybrid Approach
2012-12-11 15:54:47

Northwestern´s McCormick School of Engineering Researchers combine computational and experimental methods to understand the arrangement of atoms in solids Understanding the arrangement of atoms in a solid – one of solids´ fundamental properties – is vital to advanced materials research. For decades, two camps of researchers have been working to develop methods to understand these so-called crystal structures. “Solution” methods, championed by...

Study Properties Of Smallest Water Droplets Known
2012-08-16 10:48:49

Brett Smith for redOrbit.com - Your Universe Online Using computer modeling, researchers at the University of California, San Diego and Emory University have revealed new details surrounding hexamer structures that are considered to be the smallest droplets of water. "Ours are the first simulations that use an accurate, full-dimensional representation of the molecular interactions and exact inclusion of nuclear quantum effects through state-of-the-art computational approaches,”...

2011-08-01 12:06:10

Mathematical modeling to ensure that climate-friendly alternatives to fossil fuel do not harm health and environment Replacing gasoline and diesel with plant-based bio fuels is crucial to curb climate change. But there are several ways to transform crops to fuel, and some of the methods result in bio fuels that are harmful to health as well as nature. Now a study from the University of Copenhagen shows that it is possible to predict just how toxic the fuel will become without producing a...

2011-06-09 23:44:04

New research just published in the journal Science by a team of chemists at the University of Georgia and colleagues in Germany shows for the first time that a mechanism called tunneling control may drive chemical reactions in directions unexpected from traditional theories. The finding has the potential to change how scientists understand and devise reactions in everything from materials science to biochemistry. The discovery was a complete surprise and came following the first successful...

2010-02-11 16:11:48

Physicists at JILA have for the first time observed chemical reactions near absolute zero, demonstrating that chemistry is possible at ultralow temperatures and that reaction rates can be controlled using quantum mechanics, the peculiar rules of submicroscopic physics. The new results and techniques, described in the Feb. 12 issue of Science,* will help scientists understand previously unknown aspects of how molecules interact, a key to advancing biology, creating new materials, producing...

2009-12-29 08:49:40

Research gives new perspective on periodic table Transforming lead into gold is an impossible feat, but a similar type of "alchemy" is not only possible, but cost-effective too. Three Penn State researchers have shown that certain combinations of elemental atoms have electronic signatures that mimic the electronic signatures of other elements. According to the team's leader A. Welford Castleman Jr., Eberly Distinguished Chair in Science and Evan Pugh Professor in the Departments of Chemistry...

2008-12-11 09:17:54

When the University of Chicago's David Mazziotti talks about chemistry, perhaps he is thinking about how the behavior of all of the electrons in a molecule can be anticipated from the behavior of just two of its electrons.For 50 years theoretical chemists have puzzled over the problem of predicting many-electron chemistry with only two electrons, which many thought intractable and perhaps impossible to solve. Mazziotti, an associate professor in chemistry, will present a new approach to...

2005-09-09 18:15:00

BERKELEY, CA -- Researchers in the Department of Energy's Lawrence Berkeley National Laboratory and the University of California at Berkeley have simulated the process by which a quantum computer could calculate to high precision an important basic property of two small molecules. Simulated quantum calculations of the ground-state energies of water (H 2O) and lithium hydride (LiH) are the first of this kind ever done for specific molecules. Alán Aspuru-Guzik, Anthony Dutoi, Peter...

Latest Theoretical chemistry Reference Libraries

Theoretical Chemistry Accounts
2012-05-02 10:08:15

Theoretical Chemistry Accounts: Theory, Computation, and Modeling is a peer-reviewed scientific journal founded in 1962 as Theoretica Chimica Acta. It is published by Springer Berlin Heidelberg. As of May 2012, the editor-in-chief is Christopher J. Cramer, associate editor is Roi Baer, and chief advisory editor is Donald G. Truhlar. When published as Theoretica Chimica Acta, the journal has an unusual policy of requiring all articles being published in either English, German, or French....

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Word of the Day
  • In the phrase to out-herod Herod, to be more violent than Herod (as represented in the old mystery plays); hence, to exceed in any excess of evil.
Herod refers to 'Herod the Great,' a Roman client king and 'a madman who murdered his own family and a great many rabbis.' According to the OED, the term is 'chiefly with allusion to Shakespeare's use' in Hamlet.