Impressions of the National Meeting of the American Chemical Society (ACS) in San Diego, USA
Author Archive for: Matteo Cavalleri (5)
Is Graphene Really a 2D Material?
The need to make more quantitative use of the total electronic charge density distribution is demonstrated by a long unsolved problem
What is the Right TD-DFT Functional?
The choice of exchange correlation function in time-dependent density functional theory (TD-DFT) has a great impact on accuracy
Closing the Gap in Spin Calculations for Open Shell Systems
Despite its importance, the theoretical foundations of Spin-DFT are not discussed clearly in the literature and text books
The Challenges of Accounting for Spin-States of Molecules
Quantum chemists hope to provide greater insights into areas as diverse as magnetic devices and metabolic processes in the human body