Results 221 to 230 of about 4,981 (238)
Some of the next articles are maybe not open access.
Main text: 78 pages, 10 figures, 2 tables; Supporting information: 7 pages, 2 figures, 5 ...
Huynh, Bang C. +4 more
openaire +1 more source
Huynh, Bang C. +4 more
openaire +1 more source
Charge Density and Chemical Reactions: A Unified View from Conceptual DFT
2011Conceptual density-functional theory (DFT) provides a mathematical framework for using changes of the electron density to understand chemical reactions and chemical reactivity. The key idea is that by studying the response of a molecule or materials to perturbations, one can decipher its reactivity preferences.
Johnson, Paul A. +4 more
openaire +2 more sources
Enzymatic Catalysis: The emerging role of Conceptual DFT
2009Experimentalists and quantum chemists are living in a different world. A wealth of theoretical enzymology-related publications is hardly known by experimentalists, and vice versa. Our aim is to bring both worlds together and to show the powerful possibilities of a multidisciplinary approach to study Subtle details of complicated enzymatic processes to ...
Roos, Goedele +2 more
openaire +1 more source
CONCEPTUAL AND COMPUTATIONAL DFT AS A CHEMIST'S TOOL
2002Geerlings, Paul, De Proft, Frank
openaire +2 more sources
Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT
2023openaire +1 more source
Biological Activity and Toxicity: A Conceptual DFT Approach
Structure and Bonding, 2013Sudip Pan, Pratim K Chattaraj
exaly
Computational Prediction of the pKas of Small Peptides Through Conceptual DFT Descriptors
Chemical Physics Letters, 2017Daniel Glossman-Mitnik +2 more
exaly
Using Conceptual DFT for Studies of Metal Complexes: Some Interesting Examples
2023Aleksey E. Kuznetsov
exaly
Regaining the Woodward–Hoffmann Rules for Chelotropic Reactions via Conceptual DFT
Canadian Journal of Chemistry, 2010Alejandro Toro-Labbe +2 more
exaly