Latest Theoretical chemistry Stories
Researchers combine computational and experimental methods to understand the arrangement of atoms in solids
Using computer modeling, researchers have revealed new details surrounding hexamer structures that are considered to be the smallest droplets of water.
Replacing gasoline and diesel with plant-based bio fuels is crucial to curb climate change.
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.
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.
Transforming lead into gold is an impossible feat, but a similar type of "alchemy" is not only possible, but cost-effective too.
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...
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.
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....